diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index e816c8831b7c1a2ca9a1f99039b1f6ced7d08997..22723c9a512a893a18bef5592698f0249071ca92 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -637,10 +637,10 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
"rigid/nve (o)"_fix_rigid.html,
"rigid/nvt (o)"_fix_rigid.html,
"rigid/small (o)"_fix_rigid.html,
-"rigid/small/nph (o)"_fix_rigid.html,
-"rigid/small/npt (o)"_fix_rigid.html,
-"rigid/small/nve (o)"_fix_rigid.html,
-"rigid/small/nvt (o)"_fix_rigid.html,
+"rigid/small/nph"_fix_rigid.html,
+"rigid/small/npt"_fix_rigid.html,
+"rigid/small/nve"_fix_rigid.html,
+"rigid/small/nvt"_fix_rigid.html,
"setforce (k)"_fix_setforce.html,
"shake"_fix_shake.html,
"spring"_fix_spring.html,
@@ -1023,7 +1023,7 @@ KOKKOS, o = USER-OMP, t = OPT.
"tri/lj"_pair_tri_lj.html,
"vashishta (ko)"_pair_vashishta.html,
"vashishta/table (o)"_pair_vashishta.html,
-"yukawa (go)"_pair_yukawa.html,
+"yukawa (gok)"_pair_yukawa.html,
"yukawa/colloid (go)"_pair_yukawa_colloid.html,
"zbl (go)"_pair_zbl.html :tb(c=4,ea=c)
@@ -1045,6 +1045,7 @@ package"_Section_start.html#start_3.
"edpd"_pair_meso.html,
"eff/cut"_pair_eff.html,
"exp6/rx"_pair_exp6_rx.html,
+"extep"_pair_extep.html,
"gauss/cut"_pair_gauss.html,
"kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
"lennard/mdf"_pair_mdf.html,
diff --git a/doc/src/compute_dihedral_local.txt b/doc/src/compute_dihedral_local.txt
index 91370a947a4191180b614a58788bf7e4d2f1b979..865e86fddb1483ccf7a3b1c3d79fec912b90ea04 100644
--- a/doc/src/compute_dihedral_local.txt
+++ b/doc/src/compute_dihedral_local.txt
@@ -27,8 +27,8 @@ compute 1 all dihedral/local phi :pre
Define a computation that calculates properties of individual dihedral
interactions. The number of datums generated, aggregated across all
-processors, equals the number of angles in the system, modified by the
-group parameter as explained below.
+processors, equals the number of dihedral angles in the system, modified
+by the group parameter as explained below.
The value {phi} is the dihedral angle, as defined in the diagram on
the "dihedral_style"_dihedral_style.html doc page.
diff --git a/doc/src/create_atoms.txt b/doc/src/create_atoms.txt
index 98c3c24a0b9635d5d9dd17f7ec84e85a60a3829d..ad13879c6dd5b74ab2640135896241d326c04f4b 100644
--- a/doc/src/create_atoms.txt
+++ b/doc/src/create_atoms.txt
@@ -36,9 +36,9 @@ keyword = {mol} or {basis} or {remap} or {var} or {set} or {units} :l
{set} values = dim name
dim = {x} or {y} or {z}
name = name of variable to set with x, y, or z atom position
- {rotate} values = Rx Ry Rz theta
- Rx,Ry,Rz = rotation vector for single molecule
+ {rotate} values = theta Rx Ry Rz
theta = rotation angle for single molecule (degrees)
+ Rx,Ry,Rz = rotation vector for single molecule
{units} value = {lattice} or {box}
{lattice} = the geometry is defined in lattice units
{box} = the geometry is defined in simulation box units :pre
@@ -227,28 +227,30 @@ the sinusoid would appear to be "smoother". Also note the use of the
converts lattice spacings to distance. Click on the image for a
larger version.
+dimension 2
variable x equal 100
variable y equal 25
lattice hex 0.8442
region box block 0 $x 0 $y -0.5 0.5
create_box 1 box :pre
-variable xx equal 0.0
-variable yy equal 0.0
+variable xx internal 0.0
+variable yy internal 0.0
variable v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0"
-create_atoms 1 box var v set x xx set y yy :pre
+create_atoms 1 box var v set x xx set y yy
+write_dump all atom sinusoid.lammpstrj :pre
:c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg)
-The {rotate} keyword can be used with the {single} style, when adding
-a single molecule to specify the orientation at which the molecule is
-inserted. The axis of rotation is determined by the rotation vector
-(Rx,Ry,Rz) that goes through the insertion point. The specified
-{theta} determines the angle of rotation around that axis. Note that
-the direction of rotation for the atoms around the rotation axis is
-consistent with the right-hand rule: if your right-hand's thumb points
-along {R}, then your fingers wrap around the axis in the direction of
-rotation.
+The {rotate} keyword can only be used with the {single} style and
+when adding a single molecule. It allows to specify the orientation
+at which the molecule is inserted. The axis of rotation is
+determined by the rotation vector (Rx,Ry,Rz) that goes through the
+insertion point. The specified {theta} determines the angle of
+rotation around that axis. Note that the direction of rotation for
+the atoms around the rotation axis is consistent with the right-hand
+rule: if your right-hand's thumb points along {R}, then your fingers
+wrap around the axis in the direction of rotation.
The {units} keyword determines the meaning of the distance units used
to specify the coordinates of the one particle created by the {single}
diff --git a/doc/src/create_bonds.txt b/doc/src/create_bonds.txt
index 5a878521693c968f09bbbbefbbca130a91832fa6..6af69214d3c4523318945c3bf70ac0547621dd64 100644
--- a/doc/src/create_bonds.txt
+++ b/doc/src/create_bonds.txt
@@ -18,7 +18,7 @@ style = {many} or {single/bond} or {single/angle} or {single/dihedral} :ule,l
group2-ID = ID of second group, bonds will be between atoms in the 2 groups
btype = bond type of created bonds
rmin = minimum distance between pair of atoms to bond together
- rmax = minimum distance between pair of atoms to bond together
+ rmax = maximum distance between pair of atoms to bond together
{single/bond} args = btype batom1 batom2
btype = bond type of new bond
batom1,batom2 = atom IDs for two atoms in bond
diff --git a/doc/src/fix_rigid.txt b/doc/src/fix_rigid.txt
index a5a631bd382e851c60cda8bfbe17c51eb0b73d18..eced602c4b3540bf95ef8fe17278e7baf697e4c0 100644
--- a/doc/src/fix_rigid.txt
+++ b/doc/src/fix_rigid.txt
@@ -7,11 +7,17 @@
:line
fix rigid command :h3
+fix rigid/omp command :h3
fix rigid/nve command :h3
+fix rigid/nve/omp command :h3
fix rigid/nvt command :h3
+fix rigid/nvt/omp command :h3
fix rigid/npt command :h3
+fix rigid/npt/omp command :h3
fix rigid/nph command :h3
+fix rigid/nph/omp command :h3
fix rigid/small command :h3
+fix rigid/small/omp command :h3
fix rigid/nve/small command :h3
fix rigid/nvt/small command :h3
fix rigid/npt/small command :h3
@@ -28,7 +34,7 @@ bodystyle = {single} or {molecule} or {group} :l
{molecule} args = none
{custom} args = {i_propname} or {v_varname}
i_propname = an integer property defined via fix property/atom
- v_varname = an atom-style or atomfile-style variable
+ v_varname = an atom-style or atomfile-style variable
{group} args = N groupID1 groupID2 ...
N = # of groups
groupID1, groupID2, ... = list of N group IDs :pre
@@ -93,7 +99,7 @@ fix 1 clump rigid custom v_bodyid :pre
fix 0 all property/atom i_bodyid
read_restart data.rigid fix 0 NULL Bodies
fix 1 clump rigid/small custom i_bodyid :pre
-
+
[Description:]
Treat one or more sets of atoms as independent rigid bodies. This
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 0691f43e9b1c120df66b9e8ba372e33f9019eb80..09be3a3f9c335edddb7e1f2d49613ac1dd443457 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -443,6 +443,7 @@ pair_edip.html
pair_eff.html
pair_eim.html
pair_exp6_rx.html
+pair_extep.html
pair_gauss.html
pair_gayberne.html
pair_gran.html
diff --git a/doc/src/pair_extep.txt b/doc/src/pair_extep.txt
new file mode 100644
index 0000000000000000000000000000000000000000..9a784e2501638ecda41031366b0777346115c94f
--- /dev/null
+++ b/doc/src/pair_extep.txt
@@ -0,0 +1,40 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style extep command :h3
+
+[Syntax:]
+
+pair_style extep :pre
+
+[Examples:]
+
+pair_style extep
+pair_coeff * * BN.extep B N :pre
+
+[Description:]
+
+Style {extep} computes the Extended Tersoff Potential (ExTeP)
+interactions as described in "(Los2017)"_#Los2017.
+
+:line
+
+[Restrictions:] none
+
+[Related commands:]
+
+"pair_tersoff" pair_tersoff.html
+
+[Default:] none
+
+:line
+
+:link(Los2017)
+[(Los2017)] J. H. Los et al. "Extended Tersoff potential for boron nitride:
+Energetics and elastic properties of pristine and defective h-BN",
+Phys. Rev. B 96 (184108), 2017.
diff --git a/doc/src/pair_yukawa.txt b/doc/src/pair_yukawa.txt
index 61d6bde6a92ab34ea2a42527f59a3227ab27b163..e7c063ded9f41227210e17970dc9fb7cc59ed757 100644
--- a/doc/src/pair_yukawa.txt
+++ b/doc/src/pair_yukawa.txt
@@ -9,6 +9,7 @@
pair_style yukawa command :h3
pair_style yukawa/gpu command :h3
pair_style yukawa/omp command :h3
+pair_style yukawa/kk command :h3
[Syntax:]
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index ec21b7a02e429436da14ea8baa3c33ad66b1d8b2..ccd540bf44a6e1f37e374cf4118f7a53655bbbd6 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -32,6 +32,7 @@ Pair Styles :h1
pair_eff
pair_eim
pair_exp6_rx
+ pair_extep
pair_gauss
pair_gayberne
pair_gran
diff --git a/doc/src/print.txt b/doc/src/print.txt
index 4c9e5b4d7611c7638d469646469935b18298f903..77e0c7cfd3d64ed7a6bfeb6dcd17b716f0b1e1f3 100644
--- a/doc/src/print.txt
+++ b/doc/src/print.txt
@@ -14,10 +14,11 @@ print string keyword value :pre
string = text string to print, which may contain variables :ulb,l
zero or more keyword/value pairs may be appended :l
-keyword = {file} or {append} or {screen} :l
+keyword = {file} or {append} or {screen} or {universe} :l
{file} value = filename
{append} value = filename
- {screen} value = {yes} or {no} :pre
+ {screen} value = {yes} or {no}
+ {universe} value = {yes} or {no} :pre
:ule
[Examples:]
@@ -26,6 +27,7 @@ print "Done with equilibration" file info.dat
print Vol=$v append info.dat screen no
print "The system volume is now $v"
print 'The system volume is now $v'
+print "NEB calculation 1 complete" screen no universe yes
print """
System volume = $v
System temperature = $t
@@ -49,6 +51,11 @@ it does not exist.
If the {screen} keyword is used, output to the screen and logfile can
be turned on or off as desired.
+If the {universe} keyword is used, output to the global screen and
+logfile can be turned on or off as desired. In multi-partition
+calculations, the {screen} option and the corresponding output only
+apply to the screen and logfile of the individual partition.
+
If you want the print command to be executed multiple times (with
changing variable values), there are 3 options. First, consider using
the "fix print"_fix_print.html command, which will print a string
@@ -74,4 +81,4 @@ thermodynamic properties, global values calculated by a
[Default:]
-The option defaults are no file output and screen = yes.
+The option defaults are no file output, screen = yes, and universe = no.
diff --git a/doc/src/replicate.txt b/doc/src/replicate.txt
index 291558e0e527d41a6c0ae7a53b854cfd12eb476a..08523ecdd848a58ff04b8b63747fcd6c5c388914 100644
--- a/doc/src/replicate.txt
+++ b/doc/src/replicate.txt
@@ -10,9 +10,11 @@ replicate command :h3
[Syntax:]
-replicate nx ny nz :pre
+replicate nx ny nz {keyword} :pre
-nx,ny,nz = replication factors in each dimension :ul
+nx,ny,nz = replication factors in each dimension :ulb
+optional {keyword} = {bbox} :l
+ {bbox} = only check atoms in replicas that overlap with a processor's subdomain :ule
[Examples:]
@@ -43,6 +45,12 @@ file that crosses a periodic boundary should be between two atoms with
image flags that differ by 1. This will allow the bond to be
unwrapped appropriately.
+The optional keyword {bbox} uses a bounding box to only check atoms
+in replicas that overlap with a processor's subdomain when assigning
+atoms to processors, and thus can result in substantial speedups for
+calculations using a large number of processors. It does require
+temporarily using more memory.
+
[Restrictions:]
A 2d simulation cannot be replicated in the z dimension.
diff --git a/examples/USER/misc/extep/BN.data b/examples/USER/misc/extep/BN.data
new file mode 100644
index 0000000000000000000000000000000000000000..3f51bdff6106035ac7f6c98c694e7c948d91ce56
--- /dev/null
+++ b/examples/USER/misc/extep/BN.data
@@ -0,0 +1,116 @@
+info: BN sample with r_BN=1.45
+
+100 atoms
+2 atom types
+
+0.0 21.75000000 xlo xhi
+0.0 12.55736835 ylo yhi
+0.0 50.00000000 zlo zhi
+
+Masses
+
+1 10.811
+2 14.0067
+
+Atoms
+
+ 1 1 0.00000000 0.00000000 0.00000000
+ 2 2 1.45000000 0.00000000 0.00000000
+ 3 1 2.17500000 1.25573684 0.00000000
+ 4 2 3.62500000 1.25573684 0.00000000
+ 5 1 0.00000000 2.51147367 0.00000000
+ 6 2 1.45000000 2.51147367 0.00000000
+ 7 1 2.17500000 3.76721051 0.00000000
+ 8 2 3.62500000 3.76721051 0.00000000
+ 9 1 0.00000000 5.02294734 0.00000000
+ 10 2 1.45000000 5.02294734 0.00000000
+ 11 1 2.17500000 6.27868418 0.00000000
+ 12 2 3.62500000 6.27868418 0.00000000
+ 13 1 0.00000000 7.53442101 0.00000000
+ 14 2 1.45000000 7.53442101 0.00000000
+ 15 1 2.17500000 8.79015785 0.00000000
+ 16 2 3.62500000 8.79015785 0.00000000
+ 17 1 0.00000000 10.04589468 0.00000000
+ 18 2 1.45000000 10.04589468 0.00000000
+ 19 1 2.17500000 11.30163152 0.00000000
+ 20 2 3.62500000 11.30163152 0.00000000
+ 21 1 4.35000000 0.00000000 0.00000000
+ 22 2 5.80000000 0.00000000 0.00000000
+ 23 1 6.52500000 1.25573684 0.00000000
+ 24 2 7.97500000 1.25573684 0.00000000
+ 25 1 4.35000000 2.51147367 0.00000000
+ 26 2 5.80000000 2.51147367 0.00000000
+ 27 1 6.52500000 3.76721051 0.00000000
+ 28 2 7.97500000 3.76721051 0.00000000
+ 29 1 4.35000000 5.02294734 0.00000000
+ 30 2 5.80000000 5.02294734 0.00000000
+ 31 1 6.52500000 6.27868418 0.00000000
+ 32 2 7.97500000 6.27868418 0.00000000
+ 33 1 4.35000000 7.53442101 0.00000000
+ 34 2 5.80000000 7.53442101 0.00000000
+ 35 1 6.52500000 8.79015785 0.00000000
+ 36 2 7.97500000 8.79015785 0.00000000
+ 37 1 4.35000000 10.04589468 0.00000000
+ 38 2 5.80000000 10.04589468 0.00000000
+ 39 1 6.52500000 11.30163152 0.00000000
+ 40 2 7.97500000 11.30163152 0.00000000
+ 41 1 8.70000000 0.00000000 0.00000000
+ 42 2 10.15000000 0.00000000 0.00000000
+ 43 1 10.87500000 1.25573684 0.00000000
+ 44 2 12.32500000 1.25573684 0.00000000
+ 45 1 8.70000000 2.51147367 0.00000000
+ 46 2 10.15000000 2.51147367 0.00000000
+ 47 1 10.87500000 3.76721051 0.00000000
+ 48 2 12.32500000 3.76721051 0.00000000
+ 49 1 8.70000000 5.02294734 0.00000000
+ 50 2 10.15000000 5.02294734 0.00000000
+ 51 1 10.87500000 6.27868418 0.00000000
+ 52 2 12.32500000 6.27868418 0.00000000
+ 53 1 8.70000000 7.53442101 0.00000000
+ 54 2 10.15000000 7.53442101 0.00000000
+ 55 1 10.87500000 8.79015785 0.00000000
+ 56 2 12.32500000 8.79015785 0.00000000
+ 57 1 8.70000000 10.04589468 0.00000000
+ 58 2 10.15000000 10.04589468 0.00000000
+ 59 1 10.87500000 11.30163152 0.00000000
+ 60 2 12.32500000 11.30163152 0.00000000
+ 61 1 13.05000000 0.00000000 0.00000000
+ 62 2 14.50000000 0.00000000 0.00000000
+ 63 1 15.22500000 1.25573684 0.00000000
+ 64 2 16.67500000 1.25573684 0.00000000
+ 65 1 13.05000000 2.51147367 0.00000000
+ 66 2 14.50000000 2.51147367 0.00000000
+ 67 1 15.22500000 3.76721051 0.00000000
+ 68 2 16.67500000 3.76721051 0.00000000
+ 69 1 13.05000000 5.02294734 0.00000000
+ 70 2 14.50000000 5.02294734 0.00000000
+ 71 1 15.22500000 6.27868418 0.00000000
+ 72 2 16.67500000 6.27868418 0.00000000
+ 73 1 13.05000000 7.53442101 0.00000000
+ 74 2 14.50000000 7.53442101 0.00000000
+ 75 1 15.22500000 8.79015785 0.00000000
+ 76 2 16.67500000 8.79015785 0.00000000
+ 77 1 13.05000000 10.04589468 0.00000000
+ 78 2 14.50000000 10.04589468 0.00000000
+ 79 1 15.22500000 11.30163152 0.00000000
+ 80 2 16.67500000 11.30163152 0.00000000
+ 81 1 17.40000000 0.00000000 0.00000000
+ 82 2 18.85000000 0.00000000 0.00000000
+ 83 1 19.57500000 1.25573684 0.00000000
+ 84 2 21.02500000 1.25573684 0.00000000
+ 85 1 17.40000000 2.51147367 0.00000000
+ 86 2 18.85000000 2.51147367 0.00000000
+ 87 1 19.57500000 3.76721051 0.00000000
+ 88 2 21.02500000 3.76721051 0.00000000
+ 89 1 17.40000000 5.02294734 0.00000000
+ 90 2 18.85000000 5.02294734 0.00000000
+ 91 1 19.57500000 6.27868418 0.00000000
+ 92 2 21.02500000 6.27868418 0.00000000
+ 93 1 17.40000000 7.53442101 0.00000000
+ 94 2 18.85000000 7.53442101 0.00000000
+ 95 1 19.57500000 8.79015785 0.00000000
+ 96 2 21.02500000 8.79015785 0.00000000
+ 97 1 17.40000000 10.04589468 0.00000000
+ 98 2 18.85000000 10.04589468 0.00000000
+ 99 1 19.57500000 11.30163152 0.00000000
+100 2 21.02500000 11.30163152 0.00000000
diff --git a/examples/USER/misc/extep/in.extep-bn b/examples/USER/misc/extep/in.extep-bn
new file mode 100644
index 0000000000000000000000000000000000000000..bb7ed0ea281b1242c5b79f9aa2b36fafb8c6368d
--- /dev/null
+++ b/examples/USER/misc/extep/in.extep-bn
@@ -0,0 +1,29 @@
+# Initialization
+units metal
+boundary p p p
+atom_style atomic
+processors * * 1
+
+# System and atom definition
+read_data BN.data # read lammps data file
+
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# Potential
+pair_style extep
+pair_coeff * * ../../../../potentials/BN.extep B N
+
+# Output
+thermo 10
+thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz
+thermo_modify line one format float %14.8g
+
+# Setup NPT MD run
+timestep 0.0001 # ps
+velocity all create 300.0 12345
+fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0
+run 1000
diff --git a/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.1 b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.1
new file mode 100644
index 0000000000000000000000000000000000000000..392e5c4f0e38a061fde9e5cafce9db6463f5af74
--- /dev/null
+++ b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.1
@@ -0,0 +1,180 @@
+LAMMPS (23 Oct 2017)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style atomic
+processors * * 1
+
+# System and atom definition
+read_data BN.data # read lammps data file
+ orthogonal box = (0 0 0) to (21.75 12.5574 50)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 100 atoms
+
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# Potential
+pair_style extep
+pair_coeff * * ../../../../potentials/BN.extep B N
+Reading potential file ../../../../potentials/BN.extep with DATE: 2017-11-28
+
+# Output
+thermo 10
+thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz
+thermo_modify line one format float %14.8g
+
+# Setup NPT MD run
+timestep 0.0001 # ps
+velocity all create 300.0 12345
+fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 4.2
+ ghost atom cutoff = 4.2
+ binsize = 2.1, bins = 11 6 24
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair extep, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.97 | 2.97 | 2.97 Mbytes
+Step Time TotEng PotEng Temp Lx Ly Lz Pxx Pyy Pzz
+ 0 0 -665.11189 -668.95092 300 21.75 12.557368 50 -1638.8315 -1636.7368 321.73163
+ 10 0.001 -665.11194 -668.81065 289.03491 21.749944 12.557333 50 -1391.3771 -1841.1723 316.66669
+ 20 0.002 -665.1121 -668.4273 259.06599 21.749789 12.557222 50 -1137.0171 -1980.5977 301.79466
+ 30 0.003 -665.11237 -667.90117 217.93027 21.749552 12.557029 50 -912.51949 -2055.822 278.00774
+ 40 0.004 -665.11278 -667.36471 175.97662 21.74925 12.556752 50 -755.38643 -2078.0669 246.62816
+ 50 0.005 -665.11333 -666.94254 142.94321 21.748894 12.556389 50 -694.93153 -2062.1349 209.26356
+ 60 0.006 -665.11405 -666.71476 125.08741 21.748487 12.55594 50 -744.6962 -2019.9093 167.70563
+ 70 0.007 -665.11494 -666.69555 123.51632 21.748026 12.555408 50 -898.67863 -1956.2845 123.88845
+ 80 0.008 -665.116 -666.83408 134.25892 21.7475 12.554796 50 -1132.5952 -1868.738 79.87581
+ 90 0.009 -665.1172 -667.03647 149.98053 21.746893 12.554106 50 -1409.6896 -1750.4875 37.821017
+ 100 0.01 -665.11853 -667.20002 162.65705 21.746185 12.553344 50 -1689.1599 -1595.9411 -0.14399002
+ 110 0.011 -665.11997 -667.24752 166.25742 21.745356 12.552516 50 -1934.6334 -1406.3665 -32.091026
+ 120 0.012 -665.12148 -667.15088 158.58671 21.744389 12.55163 50 -2120.4014 -1193.6117 -56.50543
+ 130 0.013 -665.12306 -666.93754 141.7922 21.743271 12.550694 50 -2234.0841 -980.32815 -72.45885
+ 140 0.014 -665.1247 -666.67903 121.4631 21.741993 12.549719 50 -2275.5656 -796.26701 -79.693692
+ 150 0.015 -665.1264 -666.46562 104.65306 21.740553 12.54871 50 -2253.08 -671.5409 -78.603431
+ 160 0.016 -665.1282 -666.37541 97.462619 21.738952 12.547674 50 -2178.0108 -628.83531 -70.130423
+ 170 0.017 -665.13011 -666.44775 102.96665 21.737195 12.546611 50 -2060.2073 -677.02227 -55.623931
+ 180 0.018 -665.13215 -666.67004 120.17784 21.735292 12.54552 50 -1905.36 -808.22824 -36.699042
+ 190 0.019 -665.13431 -666.98201 144.38814 21.733253 12.544396 50 -1715.2526 -999.2481 -15.117617
+ 200 0.02 -665.13656 -667.29591 168.74214 21.731091 12.543231 50 -1490.6934 -1216.735 7.3107732
+ 210 0.021 -665.13885 -667.52511 186.47391 21.728823 12.542015 50 -1235.9283 -1424.4324 28.822782
+ 220 0.022 -665.14112 -667.61153 193.0492 21.726467 12.540741 50 -962.70697 -1590.2885 47.801678
+ 230 0.023 -665.14332 -667.54317 187.53534 21.724043 12.539402 50 -692.12856 -1691.6537 62.881768
+ 240 0.024 -665.1454 -667.35665 172.79772 21.72157 12.537993 50 -453.02755 -1717.6064 73.041858
+ 250 0.025 -665.14735 -667.12424 154.48373 21.719064 12.536514 50 -276.81709 -1668.3598 77.670868
+ 260 0.026 -665.14918 -666.92939 139.11409 21.716539 12.534967 50 -190.03656 -1552.4049 76.59734
+ 270 0.027 -665.15091 -666.83859 131.88391 21.714 12.533357 50 -206.85537 -1382.4915 70.085105
+ 280 0.028 -665.15258 -666.87889 134.90214 21.711446 12.53169 50 -324.01795 -1171.7578 58.801327
+ 290 0.029 -665.15421 -667.02881 146.49028 21.708869 12.529975 50 -520.0146 -931.26466 43.758636
+ 300 0.03 -665.1558 -667.22646 161.81084 21.706255 12.528222 50 -758.87113 -669.74523 26.225956
+ 310 0.031 -665.15734 -667.39183 174.61368 21.703587 12.526442 50 -997.42782 -395.56111 7.601897
+ 320 0.032 -665.15878 -667.45546 179.47345 21.700849 12.524646 50 -1193.9402 -119.86797 -10.744258
+ 330 0.033 -665.16008 -667.38312 173.71901 21.698026 12.522846 50 -1315.6446 140.7451 -27.638433
+ 340 0.034 -665.16118 -667.18792 158.37888 21.695112 12.521051 50 -1343.5396 363.95099 -42.231049
+ 350 0.035 -665.16207 -666.92571 137.81938 21.692103 12.519271 50 -1273.6625 524.73453 -54.046178
+ 360 0.036 -665.16274 -666.67543 118.20885 21.689004 12.517514 50 -1115.1514 601.37143 -62.932702
+ 370 0.037 -665.1632 -666.5115 105.36258 21.685827 12.515781 50 -886.11568 582.42087 -68.942158
+ 380 0.038 -665.16348 -666.47849 102.76116 21.682589 12.514072 50 -608.71321 472.04732 -72.193259
+ 390 0.039 -665.1636 -666.57728 110.47178 21.679308 12.512382 50 -304.85697 291.41908 -72.787214
+ 400 0.04 -665.16356 -666.76741 125.33244 21.676006 12.510704 50 6.3732307 75.407852 -70.806087
+ 410 0.041 -665.16336 -666.98363 142.24457 21.672705 12.50903 50 309.23046 -134.40319 -66.378966
+ 420 0.042 -665.16298 -667.15939 156.00935 21.669426 12.507351 50 590.16982 -298.16702 -59.767469
+ 430 0.043 -665.16239 -667.24843 163.01313 21.66619 12.50566 50 836.19535 -385.22443 -51.420249
+ 440 0.044 -665.16157 -667.23746 162.2204 21.663014 12.503955 50 1033.943 -378.7816 -41.969885
+ 450 0.045 -665.1605 -667.14707 155.24066 21.659911 12.502234 50 1170.3399 -277.11556 -32.175503
+ 460 0.046 -665.15917 -667.0218 145.55489 21.656891 12.500503 50 1234.9026 -91.620499 -22.833423
+ 470 0.047 -665.15761 -666.91366 137.22578 21.65396 12.498768 50 1222.9519 157.31306 -14.680548
+ 480 0.048 -665.15585 -666.86462 133.53159 21.651114 12.497041 50 1138.5551 445.2926 -8.3071781
+ 490 0.049 -665.15393 -666.89359 135.9458 21.64835 12.495333 50 996.00682 748.51842 -4.0872169
+ 500 0.05 -665.15188 -666.99142 143.75058 21.645657 12.493655 50 819.08561 1046.9785 -2.1306918
+ 510 0.051 -665.14975 -667.12519 154.36991 21.643022 12.49202 50 637.99022 1325.7112 -2.2650822
+ 520 0.052 -665.14756 -667.25 164.29491 21.640432 12.49044 50 484.54509 1574.1916 -4.0528391
+ 530 0.053 -665.14531 -667.32459 170.29969 21.637878 12.488923 50 386.77357 1784.4858 -6.8479114
+ 540 0.054 -665.143 -667.32552 170.55254 21.635352 12.48748 50 364.14599 1949.2189 -9.8841824
+ 550 0.055 -665.14064 -667.25527 165.24765 21.632853 12.486117 50 424.6565 2060.4607 -12.37851
+ 560 0.056 -665.13822 -667.14127 156.52756 21.630385 12.484837 50 564.3912 2110.2547 -13.62742
+ 570 0.057 -665.13576 -667.0259 147.70502 21.627958 12.483643 50 769.54354 2092.8157 -13.082914
+ 580 0.058 -665.13327 -666.95107 142.05154 21.625586 12.482535 50 1020.1218 2007.6508 -10.405617
+ 590 0.059 -665.13079 -666.94279 141.59877 21.623287 12.481508 50 1294.1274 1862.3568 -5.5031153
+ 600 0.06 -665.12832 -667.00189 146.40928 21.621079 12.480557 50 1570.9478 1673.8456 1.4410957
+ 610 0.061 -665.12591 -667.10417 154.59072 21.618982 12.479674 50 1833.1388 1467.2639 9.9561573
+ 620 0.062 -665.12355 -667.20973 163.02368 21.617015 12.478851 50 2066.4951 1272.6732 19.310607
+ 630 0.063 -665.12128 -667.27744 168.49239 21.615193 12.47808 50 2259.0193 1120.2758 28.59477
+ 640 0.064 -665.11911 -667.27898 168.7823 21.613531 12.477355 50 2399.792 1035.3525 36.8539
+ 650 0.065 -665.11707 -667.20773 163.37438 21.612037 12.476673 50 2478.6675 1034.0481 43.239368
+ 660 0.066 -665.11518 -667.0802 153.55598 21.610718 12.476033 50 2487.2505 1120.8274 47.131883
+ 670 0.067 -665.11345 -666.93026 141.97434 21.609573 12.475439 50 2420.9786 1288.0136 48.201717
+ 680 0.068 -665.11191 -666.79864 131.80955 21.608598 12.474897 50 2281.6131 1517.4002 46.399066
+ 690 0.069 -665.11056 -666.72065 125.82027 21.607784 12.474418 50 2079.2055 1783.5346 41.895586
+ 700 0.07 -665.10941 -666.71578 125.5291 21.607116 12.474011 50 1832.7039 2057.9076 35.011051
+ 710 0.071 -665.10848 -666.78203 130.77932 21.606577 12.473687 50 1568.7275 2313.0601 26.153491
+ 720 0.072 -665.10776 -666.89681 139.80468 21.606148 12.473458 50 1318.5189 2525.6808 15.783637
+ 730 0.073 -665.10727 -667.0243 149.80574 21.605812 12.47333 50 1113.5537 2678.1859 4.3967762
+ 740 0.074 -665.10701 -667.12698 157.85016 21.605555 12.473311 50 980.633 2758.9123 -7.4930622
+ 750 0.075 -665.10697 -667.17729 161.78497 21.605368 12.473404 50 937.45086 2761.5936 -19.376492
+ 760 0.076 -665.10714 -667.1654 160.84249 21.605247 12.473609 50 989.5724 2684.9256 -30.776106
+ 770 0.077 -665.1075 -667.10061 155.75086 21.605196 12.473922 50 1129.4775 2532.7048 -41.263677
+ 780 0.078 -665.10803 -667.00654 148.35835 21.605226 12.474338 50 1337.8663 2314.4556 -50.455407
+ 790 0.079 -665.10869 -666.91242 140.9515 21.605349 12.474848 50 1586.9099 2045.9808 -57.988114
+ 800 0.08 -665.10946 -666.84375 135.52533 21.605585 12.475441 50 1844.7038 1749.1281 -63.495405
+ 810 0.081 -665.11032 -666.81538 133.24173 21.60595 12.476105 50 2079.9601 1450.3113 -66.60795
+ 820 0.082 -665.11127 -666.82877 134.21424 21.606461 12.476828 50 2266.0059 1177.7937 -66.990929
+ 830 0.083 -665.1123 -666.87353 137.6312 21.607131 12.477599 50 2383.4351 958.19752 -64.411861
+ 840 0.084 -665.11343 -666.93214 142.12323 21.607968 12.478409 50 2421.1969 812.91475 -58.816538
+ 850 0.085 -665.11467 -666.98597 146.2321 21.608975 12.479253 50 2376.3483 755.06052 -50.389393
+ 860 0.086 -665.11603 -667.02075 148.84448 21.610149 12.480128 50 2252.9811 787.43069 -39.585062
+ 870 0.087 -665.1175 -667.03045 149.48743 21.611481 12.481034 50 2060.884 901.76342 -27.129117
+ 880 0.088 -665.11907 -667.01838 148.42091 21.612958 12.481978 50 1814.3354 1079.4855 -13.988401
+ 890 0.089 -665.12073 -666.99552 146.50471 21.614562 12.482966 50 1531.1565 1293.9709 -1.305884
+ 900 0.09 -665.12247 -666.97639 144.87389 21.616275 12.484007 50 1231.9005 1514.0741 9.7083525
+ 910 0.091 -665.12426 -666.97371 144.52455 21.618074 12.485109 50 938.90089 1708.364 17.929974
+ 920 0.092 -665.12609 -666.99389 145.95889 21.61994 12.486281 50 674.90767 1849.2415 22.497207
+ 930 0.093 -665.12794 -667.03498 149.02559 21.621853 12.487528 50 461.18604 1916.1468 22.971745
+ 940 0.094 -665.12977 -667.08777 153.00718 21.6238 12.488852 50 315.19601 1897.3867 19.43758
+ 950 0.095 -665.13156 -667.13925 156.8903 21.62577 12.490254 50 248.20946 1790.5667 12.504818
+ 960 0.096 -665.13326 -667.17668 159.68273 21.627757 12.491728 50 263.35912 1601.9528 3.2123256
+ 970 0.097 -665.13485 -667.19079 160.6611 21.629764 12.493267 50 354.58496 1345.1489 -7.1487162
+ 980 0.098 -665.13628 -667.17758 159.5175 21.631796 12.494862 50 506.7626 1039.346 -17.249179
+ 990 0.099 -665.13753 -667.13942 156.43758 21.633864 12.496499 50 697.06054 707.26671 -25.92737
+ 1000 0.1 -665.13859 -667.0853 152.12472 21.635982 12.498164 50 897.38498 372.94791 -32.344697
+Loop time of 0.463574 on 1 procs for 1000 steps with 100 atoms
+
+Performance: 18.638 ns/day, 1.288 hours/ns, 2157.152 timesteps/s
+99.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.44776 | 0.44776 | 0.44776 | 0.0 | 96.59
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.50
+Output | 0.0015752 | 0.0015752 | 0.0015752 | 0.0 | 0.34
+Modify | 0.010602 | 0.010602 | 0.010602 | 0.0 | 2.29
+Other | | 0.001331 | | | 0.29
+
+Nlocal: 100 ave 100 max 100 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 360 ave 360 max 360 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 1800 ave 1800 max 1800 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1800
+Ave neighs/atom = 18
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.4 b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.4
new file mode 100644
index 0000000000000000000000000000000000000000..c5c9236649e84972c774ac9772da0062e4b3059f
--- /dev/null
+++ b/examples/USER/misc/extep/log.23Oct17.extep-bn.g++.4
@@ -0,0 +1,180 @@
+LAMMPS (23 Oct 2017)
+ using 1 OpenMP thread(s) per MPI task
+# Initialization
+units metal
+boundary p p p
+atom_style atomic
+processors * * 1
+
+# System and atom definition
+read_data BN.data # read lammps data file
+ orthogonal box = (0 0 0) to (21.75 12.5574 50)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 100 atoms
+
+# Neighbor update settings
+neighbor 2.0 bin
+neigh_modify every 1
+neigh_modify delay 0
+neigh_modify check yes
+
+# Potential
+pair_style extep
+pair_coeff * * ../../../../potentials/BN.extep B N
+Reading potential file ../../../../potentials/BN.extep with DATE: 2017-11-28
+
+# Output
+thermo 10
+thermo_style custom step time etotal pe temp lx ly lz pxx pyy pzz
+thermo_modify line one format float %14.8g
+
+# Setup NPT MD run
+timestep 0.0001 # ps
+velocity all create 300.0 12345
+fix thermos all npt temp 300 300 1.0 x 0 0 1.0 y 0 0 1.0
+run 1000
+Neighbor list info ...
+ update every 1 steps, delay 0 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 4.2
+ ghost atom cutoff = 4.2
+ binsize = 2.1, bins = 11 6 24
+ 1 neighbor lists, perpetual/occasional/extra = 1 0 0
+ (1) pair extep, perpetual
+ attributes: full, newton on, ghost
+ pair build: full/bin/ghost
+ stencil: full/ghost/bin/3d
+ bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.943 | 2.943 | 2.943 Mbytes
+Step Time TotEng PotEng Temp Lx Ly Lz Pxx Pyy Pzz
+ 0 0 -665.11189 -668.95092 300 21.75 12.557368 50 -1638.8315 -1636.7368 321.73163
+ 10 0.001 -665.11194 -668.81065 289.03491 21.749944 12.557333 50 -1391.3771 -1841.1723 316.66669
+ 20 0.002 -665.1121 -668.4273 259.06599 21.749789 12.557222 50 -1137.0171 -1980.5977 301.79466
+ 30 0.003 -665.11237 -667.90117 217.93027 21.749552 12.557029 50 -912.51949 -2055.822 278.00774
+ 40 0.004 -665.11278 -667.36471 175.97662 21.74925 12.556752 50 -755.38643 -2078.0669 246.62816
+ 50 0.005 -665.11333 -666.94254 142.94321 21.748894 12.556389 50 -694.93153 -2062.1349 209.26356
+ 60 0.006 -665.11405 -666.71476 125.08741 21.748487 12.55594 50 -744.6962 -2019.9093 167.70563
+ 70 0.007 -665.11494 -666.69555 123.51632 21.748026 12.555408 50 -898.67863 -1956.2845 123.88845
+ 80 0.008 -665.116 -666.83408 134.25892 21.7475 12.554796 50 -1132.5952 -1868.738 79.87581
+ 90 0.009 -665.1172 -667.03647 149.98053 21.746893 12.554106 50 -1409.6896 -1750.4875 37.821017
+ 100 0.01 -665.11853 -667.20002 162.65705 21.746185 12.553344 50 -1689.1599 -1595.9411 -0.14399002
+ 110 0.011 -665.11997 -667.24752 166.25742 21.745356 12.552516 50 -1934.6334 -1406.3665 -32.091026
+ 120 0.012 -665.12148 -667.15088 158.58671 21.744389 12.55163 50 -2120.4014 -1193.6117 -56.50543
+ 130 0.013 -665.12306 -666.93754 141.7922 21.743271 12.550694 50 -2234.0841 -980.32815 -72.45885
+ 140 0.014 -665.1247 -666.67903 121.4631 21.741993 12.549719 50 -2275.5656 -796.26701 -79.693692
+ 150 0.015 -665.1264 -666.46562 104.65306 21.740553 12.54871 50 -2253.08 -671.5409 -78.603431
+ 160 0.016 -665.1282 -666.37541 97.462619 21.738952 12.547674 50 -2178.0108 -628.83531 -70.130423
+ 170 0.017 -665.13011 -666.44775 102.96665 21.737195 12.546611 50 -2060.2073 -677.02227 -55.623931
+ 180 0.018 -665.13215 -666.67004 120.17784 21.735292 12.54552 50 -1905.36 -808.22824 -36.699042
+ 190 0.019 -665.13431 -666.98201 144.38814 21.733253 12.544396 50 -1715.2526 -999.2481 -15.117617
+ 200 0.02 -665.13656 -667.29591 168.74214 21.731091 12.543231 50 -1490.6934 -1216.735 7.3107732
+ 210 0.021 -665.13885 -667.52511 186.47391 21.728823 12.542015 50 -1235.9283 -1424.4324 28.822782
+ 220 0.022 -665.14112 -667.61153 193.0492 21.726467 12.540741 50 -962.70697 -1590.2885 47.801678
+ 230 0.023 -665.14332 -667.54317 187.53534 21.724043 12.539402 50 -692.12856 -1691.6537 62.881768
+ 240 0.024 -665.1454 -667.35665 172.79772 21.72157 12.537993 50 -453.02755 -1717.6064 73.041858
+ 250 0.025 -665.14735 -667.12424 154.48373 21.719064 12.536514 50 -276.81709 -1668.3598 77.670868
+ 260 0.026 -665.14918 -666.92939 139.11409 21.716539 12.534967 50 -190.03656 -1552.4049 76.59734
+ 270 0.027 -665.15091 -666.83859 131.88391 21.714 12.533357 50 -206.85537 -1382.4915 70.085105
+ 280 0.028 -665.15258 -666.87889 134.90214 21.711446 12.53169 50 -324.01795 -1171.7578 58.801327
+ 290 0.029 -665.15421 -667.02881 146.49028 21.708869 12.529975 50 -520.0146 -931.26466 43.758636
+ 300 0.03 -665.1558 -667.22646 161.81084 21.706255 12.528222 50 -758.87113 -669.74523 26.225956
+ 310 0.031 -665.15734 -667.39183 174.61368 21.703587 12.526442 50 -997.42782 -395.56111 7.601897
+ 320 0.032 -665.15878 -667.45546 179.47345 21.700849 12.524646 50 -1193.9402 -119.86797 -10.744258
+ 330 0.033 -665.16008 -667.38312 173.71901 21.698026 12.522846 50 -1315.6446 140.7451 -27.638433
+ 340 0.034 -665.16118 -667.18792 158.37888 21.695112 12.521051 50 -1343.5396 363.95099 -42.231049
+ 350 0.035 -665.16207 -666.92571 137.81938 21.692103 12.519271 50 -1273.6625 524.73453 -54.046178
+ 360 0.036 -665.16274 -666.67543 118.20885 21.689004 12.517514 50 -1115.1514 601.37143 -62.932702
+ 370 0.037 -665.1632 -666.5115 105.36258 21.685827 12.515781 50 -886.11568 582.42087 -68.942158
+ 380 0.038 -665.16348 -666.47849 102.76116 21.682589 12.514072 50 -608.71321 472.04732 -72.193259
+ 390 0.039 -665.1636 -666.57728 110.47178 21.679308 12.512382 50 -304.85697 291.41908 -72.787214
+ 400 0.04 -665.16356 -666.76741 125.33244 21.676006 12.510704 50 6.3732307 75.407852 -70.806087
+ 410 0.041 -665.16336 -666.98363 142.24457 21.672705 12.50903 50 309.23046 -134.40319 -66.378966
+ 420 0.042 -665.16298 -667.15939 156.00935 21.669426 12.507351 50 590.16982 -298.16702 -59.767469
+ 430 0.043 -665.16239 -667.24843 163.01313 21.66619 12.50566 50 836.19535 -385.22443 -51.420249
+ 440 0.044 -665.16157 -667.23746 162.2204 21.663014 12.503955 50 1033.943 -378.7816 -41.969885
+ 450 0.045 -665.1605 -667.14707 155.24066 21.659911 12.502234 50 1170.3399 -277.11556 -32.175503
+ 460 0.046 -665.15917 -667.0218 145.55489 21.656891 12.500503 50 1234.9026 -91.620499 -22.833423
+ 470 0.047 -665.15761 -666.91366 137.22578 21.65396 12.498768 50 1222.9519 157.31306 -14.680548
+ 480 0.048 -665.15585 -666.86462 133.53159 21.651114 12.497041 50 1138.5551 445.2926 -8.3071781
+ 490 0.049 -665.15393 -666.89359 135.9458 21.64835 12.495333 50 996.00682 748.51842 -4.0872169
+ 500 0.05 -665.15188 -666.99142 143.75058 21.645657 12.493655 50 819.08561 1046.9785 -2.1306918
+ 510 0.051 -665.14975 -667.12519 154.36991 21.643022 12.49202 50 637.99022 1325.7112 -2.2650822
+ 520 0.052 -665.14756 -667.25 164.29491 21.640432 12.49044 50 484.54509 1574.1916 -4.0528391
+ 530 0.053 -665.14531 -667.32459 170.29969 21.637878 12.488923 50 386.77357 1784.4858 -6.8479114
+ 540 0.054 -665.143 -667.32552 170.55254 21.635352 12.48748 50 364.14599 1949.2189 -9.8841824
+ 550 0.055 -665.14064 -667.25527 165.24765 21.632853 12.486117 50 424.6565 2060.4607 -12.37851
+ 560 0.056 -665.13822 -667.14127 156.52756 21.630385 12.484837 50 564.3912 2110.2547 -13.62742
+ 570 0.057 -665.13576 -667.0259 147.70502 21.627958 12.483643 50 769.54354 2092.8157 -13.082914
+ 580 0.058 -665.13327 -666.95107 142.05154 21.625586 12.482535 50 1020.1218 2007.6508 -10.405617
+ 590 0.059 -665.13079 -666.94279 141.59877 21.623287 12.481508 50 1294.1274 1862.3568 -5.5031153
+ 600 0.06 -665.12832 -667.00189 146.40928 21.621079 12.480557 50 1570.9478 1673.8456 1.4410957
+ 610 0.061 -665.12591 -667.10417 154.59072 21.618982 12.479674 50 1833.1388 1467.2639 9.9561573
+ 620 0.062 -665.12355 -667.20973 163.02368 21.617015 12.478851 50 2066.4951 1272.6732 19.310607
+ 630 0.063 -665.12128 -667.27744 168.49239 21.615193 12.47808 50 2259.0193 1120.2758 28.59477
+ 640 0.064 -665.11911 -667.27898 168.7823 21.613531 12.477355 50 2399.792 1035.3525 36.8539
+ 650 0.065 -665.11707 -667.20773 163.37438 21.612037 12.476673 50 2478.6675 1034.0481 43.239368
+ 660 0.066 -665.11518 -667.0802 153.55598 21.610718 12.476033 50 2487.2505 1120.8274 47.131883
+ 670 0.067 -665.11345 -666.93026 141.97434 21.609573 12.475439 50 2420.9786 1288.0136 48.201717
+ 680 0.068 -665.11191 -666.79864 131.80955 21.608598 12.474897 50 2281.6131 1517.4002 46.399066
+ 690 0.069 -665.11056 -666.72065 125.82027 21.607784 12.474418 50 2079.2055 1783.5346 41.895586
+ 700 0.07 -665.10941 -666.71578 125.5291 21.607116 12.474011 50 1832.7039 2057.9076 35.011051
+ 710 0.071 -665.10848 -666.78203 130.77932 21.606577 12.473687 50 1568.7275 2313.0601 26.153491
+ 720 0.072 -665.10776 -666.89681 139.80468 21.606148 12.473458 50 1318.5189 2525.6808 15.783637
+ 730 0.073 -665.10727 -667.0243 149.80574 21.605812 12.47333 50 1113.5537 2678.1859 4.3967762
+ 740 0.074 -665.10701 -667.12698 157.85016 21.605555 12.473311 50 980.633 2758.9123 -7.4930622
+ 750 0.075 -665.10697 -667.17729 161.78497 21.605368 12.473404 50 937.45086 2761.5936 -19.376492
+ 760 0.076 -665.10714 -667.1654 160.84249 21.605247 12.473609 50 989.5724 2684.9256 -30.776106
+ 770 0.077 -665.1075 -667.10061 155.75086 21.605196 12.473922 50 1129.4775 2532.7048 -41.263677
+ 780 0.078 -665.10803 -667.00654 148.35835 21.605226 12.474338 50 1337.8663 2314.4556 -50.455407
+ 790 0.079 -665.10869 -666.91242 140.9515 21.605349 12.474848 50 1586.9099 2045.9808 -57.988114
+ 800 0.08 -665.10946 -666.84375 135.52533 21.605585 12.475441 50 1844.7038 1749.1281 -63.495405
+ 810 0.081 -665.11032 -666.81538 133.24173 21.60595 12.476105 50 2079.9601 1450.3113 -66.60795
+ 820 0.082 -665.11127 -666.82877 134.21424 21.606461 12.476828 50 2266.0059 1177.7937 -66.990929
+ 830 0.083 -665.1123 -666.87353 137.6312 21.607131 12.477599 50 2383.4351 958.19752 -64.411861
+ 840 0.084 -665.11343 -666.93214 142.12323 21.607968 12.478409 50 2421.1969 812.91475 -58.816538
+ 850 0.085 -665.11467 -666.98597 146.2321 21.608975 12.479253 50 2376.3483 755.06052 -50.389393
+ 860 0.086 -665.11603 -667.02075 148.84448 21.610149 12.480128 50 2252.9811 787.43069 -39.585062
+ 870 0.087 -665.1175 -667.03045 149.48743 21.611481 12.481034 50 2060.884 901.76342 -27.129117
+ 880 0.088 -665.11907 -667.01838 148.42091 21.612958 12.481978 50 1814.3354 1079.4855 -13.988401
+ 890 0.089 -665.12073 -666.99552 146.50471 21.614562 12.482966 50 1531.1565 1293.9709 -1.305884
+ 900 0.09 -665.12247 -666.97639 144.87389 21.616275 12.484007 50 1231.9005 1514.0741 9.7083525
+ 910 0.091 -665.12426 -666.97371 144.52455 21.618074 12.485109 50 938.90089 1708.364 17.929974
+ 920 0.092 -665.12609 -666.99389 145.95889 21.61994 12.486281 50 674.90767 1849.2415 22.497207
+ 930 0.093 -665.12794 -667.03498 149.02559 21.621853 12.487528 50 461.18604 1916.1468 22.971745
+ 940 0.094 -665.12977 -667.08777 153.00718 21.6238 12.488852 50 315.19601 1897.3867 19.43758
+ 950 0.095 -665.13156 -667.13925 156.8903 21.62577 12.490254 50 248.20946 1790.5667 12.504818
+ 960 0.096 -665.13326 -667.17668 159.68273 21.627757 12.491728 50 263.35912 1601.9528 3.2123256
+ 970 0.097 -665.13485 -667.19079 160.6611 21.629764 12.493267 50 354.58496 1345.1489 -7.1487162
+ 980 0.098 -665.13628 -667.17758 159.5175 21.631796 12.494862 50 506.7626 1039.346 -17.249179
+ 990 0.099 -665.13753 -667.13942 156.43758 21.633864 12.496499 50 697.06054 707.26671 -25.92737
+ 1000 0.1 -665.13859 -667.0853 152.12472 21.635982 12.498164 50 897.38498 372.94791 -32.344697
+Loop time of 0.174508 on 4 procs for 1000 steps with 100 atoms
+
+Performance: 49.511 ns/day, 0.485 hours/ns, 5730.393 timesteps/s
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.12409 | 0.12834 | 0.13408 | 1.1 | 73.54
+Neigh | 0 | 0 | 0 | 0.0 | 0.00
+Comm | 0.016369 | 0.021358 | 0.025324 | 2.7 | 12.24
+Output | 0.0023892 | 0.0025101 | 0.0028272 | 0.4 | 1.44
+Modify | 0.01733 | 0.018302 | 0.018958 | 0.5 | 10.49
+Other | | 0.003995 | | | 2.29
+
+Nlocal: 25 ave 26 max 24 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Nghost: 179 ave 180 max 178 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 450 ave 468 max 432 min
+Histogram: 2 0 0 0 0 0 0 0 0 2
+
+Total # of neighbors = 1800
+Ave neighs/atom = 18
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/gcmc/in.gcmc.co2 b/examples/gcmc/in.gcmc.co2
index d11ef72fddc80a732684b8eba32a14c3356c4f30..128f05b489885885fdb68c9953572d71e6d44f76 100644
--- a/examples/gcmc/in.gcmc.co2
+++ b/examples/gcmc/in.gcmc.co2
@@ -67,6 +67,15 @@ variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol &
co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
+# atom counts
+
+variable carbon atom "type==1"
+variable oxygen atom "type==2"
+group carbon dynamic all var carbon
+group oxygen dynamic all var oxygen
+variable nC equal count(carbon)
+variable nO equal count(oxygen)
+
# output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@@ -74,7 +83,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes
-thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc
+thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
thermo 1000
# run
diff --git a/examples/gcmc/in.gcmc.h2o b/examples/gcmc/in.gcmc.h2o
index 7ffaafa9753b22e949efa55ecd482c9ffd2b6fdc..2c03b1ab78cc9dad8626ef76241e2dae1ab37955 100644
--- a/examples/gcmc/in.gcmc.h2o
+++ b/examples/gcmc/in.gcmc.h2o
@@ -72,6 +72,15 @@ variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
fix mygcmc all gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol &
h2omol tfac_insert ${tfac} group h2o shake wshake
+# atom counts
+
+variable oxygen atom "type==1"
+variable hydrogen atom "type==2"
+group oxygen dynamic all var oxygen
+group hydrogen dynamic all var hydrogen
+variable nO equal count(oxygen)
+variable nH equal count(hydrogen)
+
# output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@@ -79,7 +88,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes
-thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc
+thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
thermo 1000
# run
diff --git a/examples/gcmc/in.gcmc.lj b/examples/gcmc/in.gcmc.lj
index fc9afdb7f837d07984516421ff6e4bb8a5cef9ab..3fe78efb252d2274a03b812f0bd972db2666952c 100644
--- a/examples/gcmc/in.gcmc.lj
+++ b/examples/gcmc/in.gcmc.lj
@@ -33,6 +33,12 @@ mass * 1.0
fix mygcmc all gcmc 1 100 100 1 29494 ${temp} ${mu} ${disp}
+# atom count
+
+variable type1 atom "type==1"
+group type1 dynamic all var type1
+variable n1 equal count(type1)
+
# averaging
variable rho equal density
@@ -40,10 +46,11 @@ variable p equal press
variable nugget equal 1.0e-8
variable lambda equal 1.0
variable muex equal ${mu}-${temp}*ln(density*${lambda}+${nugget})
-fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat
+fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
variable rhoav equal f_ave[1]
variable pav equal f_ave[2]
variable muexav equal f_ave[3]
+variable n1av equal f_ave[4]
# output
@@ -51,7 +58,7 @@ variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+${nugget})
variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+${nugget})
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
compute_modify thermo_temp dynamic yes
-thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav
+thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
thermo 1000
# run
diff --git a/examples/gcmc/log.6Jul17.gcmc.co2.g++.1 b/examples/gcmc/log.23Oct17.gcmc.co2.g++.1
similarity index 81%
rename from examples/gcmc/log.6Jul17.gcmc.co2.g++.1
rename to examples/gcmc/log.23Oct17.gcmc.co2.g++.1
index f9e494c43fdcd1ccd557a5366c0a6145daf69be1..e7b7c6afda0f28e4bb4b7c7dd5aaa5b86635d39d 100644
--- a/examples/gcmc/log.6Jul17.gcmc.co2.g++.1
+++ b/examples/gcmc/log.23Oct17.gcmc.co2.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (6 Jul 2017)
+LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task
# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
# Rigid CO2 TraPPE model
@@ -46,6 +46,7 @@ Read molecule co2mol:
0 impropers with 0 types
create_atoms 0 box mol co2mol 464563 units box
Created 24 atoms
+ Time spent = 0.00196958 secs
# rigid CO2 TraPPE model
@@ -87,6 +88,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt
+# atom counts
+
+variable carbon atom "type==1"
+variable oxygen atom "type==2"
+group carbon dynamic all var carbon
+dynamic group carbon defined
+group oxygen dynamic all var oxygen
+dynamic group oxygen defined
+variable nC equal count(carbon)
+variable nO equal count(oxygen)
+
# output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@@ -94,7 +106,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes
-thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc
+thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
thermo 1000
# run
@@ -124,45 +136,45 @@ Neighbor list info ...
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes
-Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc
- 0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0
+Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
+ 0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 8 16
WARNING: Using kspace solver on system with no charge (../kspace.cpp:289)
- 1000 420.43475 1722.4052 -9.6956123 15.456579 0.5846359 24 0.20879341 0.20713005 0 0
- 2000 302.29516 -547.83641 -22.017674 14.11699 0.73079488 30 0.1742478 0.1678018 0 0
- 3000 316.6934 -1080.2672 -8.2218891 10.069364 0.51155641 21 0.13544917 0.13720634 0 0
- 4000 246.81618 -679.83642 -14.577244 10.29997 0.65771539 27 0.1568939 0.15860229 0 0
- 5000 260.22849 -896.29914 -16.097593 10.859684 0.65771539 27 0.13138744 0.13547049 0 0
- 6000 291.70796 -1521.99 -22.303136 13.622574 0.73079488 30 0.12615476 0.12717694 0 0
- 7000 236.02638 -599.92186 -27.580831 13.367447 0.87695385 36 0.119703 0.12145398 0 0
- 8000 321.45341 688.10577 -10.09204 11.817696 0.5846359 24 0.10917411 0.11032646 0 0
- 9000 502.85382 -302.31056 -0.22330142 0.99927447 0.073079488 3 0.1254105 0.12905828 0 0
- 10000 249.98239 -510.0091 -32.815145 15.399767 0.95003334 39 0.1274504 0.12875623 0 0
- 11000 247.59424 -1129.0274 -25.320205 12.792544 0.80387436 33 0.11739076 0.11916784 0 0
- 12000 0 -20.39554 -0.14872889 -0 0 0 0.1254933 0.12920375 0 0
- 13000 1272.2738 -474.79484 -0.29450485 8.8489483 0.14615898 6 0.13767133 0.14112496 0 0
- 14000 516.54246 -36.296516 -5.0012009 11.291243 0.36539744 15 0.15632744 0.15955377 0 0
- 15000 307.09233 1951.9301 -14.820362 12.815375 0.65771539 27 0.15393544 0.15716192 0 0
- 16000 198.31989 -559.48443 -30.459487 11.231925 0.87695385 36 0.1482565 0.15025652 0 0
- 17000 246.99311 657.85683 -18.579206 11.53442 0.73079488 30 0.14143958 0.14375423 0 0
- 18000 467.13468 167.03738 -1.0945268 5.569759 0.21923846 9 0.13847359 0.14098533 0 0
- 19000 359.54027 -1413.5407 -12.156233 13.217895 0.5846359 24 0.15169146 0.15294205 0 0
- 20000 227.79597 -1204.5652 -23.24144 10.637925 0.73079488 30 0.14917199 0.15022946 0 0
-Loop time of 20.153 on 1 procs for 20000 steps with 30 atoms
-
-Performance: 85.744 ns/day, 0.280 hours/ns, 992.408 timesteps/s
-99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
+ 1000 420.43475 1722.4052 -9.6956123 15.456579 0.5846359 24 0.20879341 0.20713005 0 0 8 16
+ 2000 302.29516 -547.83641 -22.017674 14.11699 0.73079488 30 0.1742478 0.1678018 0 0 10 20
+ 3000 316.6934 -1080.2672 -8.2218891 10.069364 0.51155641 21 0.13544917 0.13720634 0 0 7 14
+ 4000 246.81618 -679.83642 -14.577244 10.29997 0.65771539 27 0.1568939 0.15860229 0 0 9 18
+ 5000 260.22849 -896.29914 -16.097593 10.859684 0.65771539 27 0.13138744 0.13547049 0 0 9 18
+ 6000 291.70796 -1521.99 -22.303136 13.622574 0.73079488 30 0.12615476 0.12717694 0 0 10 20
+ 7000 236.02638 -599.92186 -27.580831 13.367447 0.87695385 36 0.119703 0.12145398 0 0 12 24
+ 8000 321.45341 688.10577 -10.09204 11.817696 0.5846359 24 0.10917411 0.11032646 0 0 8 16
+ 9000 502.85382 -302.31056 -0.22330142 0.99927447 0.073079488 3 0.1254105 0.12905828 0 0 1 2
+ 10000 249.98239 -510.0091 -32.815145 15.399767 0.95003334 39 0.1274504 0.12875623 0 0 13 26
+ 11000 247.59424 -1129.0274 -25.320205 12.792544 0.80387436 33 0.11739076 0.11916784 0 0 11 22
+ 12000 0 -20.39554 -0.14872889 -0 0 0 0.1254933 0.12920375 0 0 0 0
+ 13000 1272.2738 -474.79484 -0.29450485 8.8489483 0.14615898 6 0.13767133 0.14112496 0 0 2 4
+ 14000 516.54246 -36.296516 -5.0012009 11.291243 0.36539744 15 0.15632744 0.15955377 0 0 5 10
+ 15000 307.09233 1951.9301 -14.820362 12.815375 0.65771539 27 0.15393544 0.15716192 0 0 9 18
+ 16000 198.31989 -559.48443 -30.459487 11.231925 0.87695385 36 0.1482565 0.15025652 0 0 12 24
+ 17000 246.99311 657.85683 -18.579206 11.53442 0.73079488 30 0.14143958 0.14375423 0 0 10 20
+ 18000 467.13468 167.03738 -1.0945268 5.569759 0.21923846 9 0.13847359 0.14098533 0 0 3 6
+ 19000 359.54027 -1413.5407 -12.156233 13.217895 0.5846359 24 0.15169146 0.15294205 0 0 8 16
+ 20000 227.79597 -1204.5652 -23.24144 10.637925 0.73079488 30 0.14917199 0.15022946 0 0 10 20
+Loop time of 20.6928 on 1 procs for 20000 steps with 30 atoms
+
+Performance: 83.507 ns/day, 0.287 hours/ns, 966.519 timesteps/s
+99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 2.5352 | 2.5352 | 2.5352 | 0.0 | 12.58
-Bond | 0.026112 | 0.026112 | 0.026112 | 0.0 | 0.13
-Kspace | 0.25 | 0.25 | 0.25 | 0.0 | 1.24
-Neigh | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.51
-Comm | 0.22907 | 0.22907 | 0.22907 | 0.0 | 1.14
-Output | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.01
-Modify | 16.957 | 16.957 | 16.957 | 0.0 | 84.14
-Other | | 0.05061 | | | 0.25
+Pair | 2.5462 | 2.5462 | 2.5462 | 0.0 | 12.30
+Bond | 0.029783 | 0.029783 | 0.029783 | 0.0 | 0.14
+Kspace | 0.26167 | 0.26167 | 0.26167 | 0.0 | 1.26
+Neigh | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.52
+Comm | 0.23409 | 0.23409 | 0.23409 | 0.0 | 1.13
+Output | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.01
+Modify | 17.458 | 17.458 | 17.458 | 0.0 | 84.37
+Other | | 0.05433 | | | 0.26
Nlocal: 30 ave 30 max 30 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/gcmc/log.6Jul17.gcmc.co2.g++.4 b/examples/gcmc/log.23Oct17.gcmc.co2.g++.4
similarity index 81%
rename from examples/gcmc/log.6Jul17.gcmc.co2.g++.4
rename to examples/gcmc/log.23Oct17.gcmc.co2.g++.4
index 0df25430d26c07b98085c31a2ac162c90f5bd763..b344c7b0685eb0e19deb26e363e9cc43cd292f24 100644
--- a/examples/gcmc/log.6Jul17.gcmc.co2.g++.4
+++ b/examples/gcmc/log.23Oct17.gcmc.co2.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (6 Jul 2017)
+LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task
# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
# Rigid CO2 TraPPE model
@@ -46,6 +46,7 @@ Read molecule co2mol:
0 impropers with 0 types
create_atoms 0 box mol co2mol 464563 units box
Created 24 atoms
+ Time spent = 0.00261331 secs
# rigid CO2 TraPPE model
@@ -87,6 +88,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt
+# atom counts
+
+variable carbon atom "type==1"
+variable oxygen atom "type==2"
+group carbon dynamic all var carbon
+dynamic group carbon defined
+group oxygen dynamic all var oxygen
+dynamic group oxygen defined
+variable nC equal count(carbon)
+variable nO equal count(oxygen)
+
# output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@@ -94,7 +106,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes
-thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc
+thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
thermo 1000
# run
@@ -124,45 +136,45 @@ Neighbor list info ...
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes
-Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc
- 0 386.52184 23582.465 -3.2433417 14.209828 0.5846359 24 0 0 0 0
+Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
+ 0 386.52184 23582.465 -3.2433417 14.209828 0.5846359 24 0 0 0 0 8 16
WARNING: Using kspace solver on system with no charge (../kspace.cpp:289)
- 1000 335.66829 -3.7743052 -4.6268612 7.3374649 0.36539744 15 0.20601899 0.20787963 0 0
- 2000 459.73529 238.91592 -0.42937831 5.4815343 0.21923846 9 0.30392058 0.30105616 0 0
- 3000 255.47773 -479.67802 -36.850434 15.738299 0.95003334 39 0.22220744 0.2197582 0 0
- 4000 182.70803 -1059.2262 -43.044833 12.163134 1.0231128 42 0.16781689 0.16716177 0 0
- 5000 234.00907 -1821.0444 -46.04795 15.578317 1.0231128 42 0.13498091 0.13704201 0 0
- 6000 163.42759 -774.67294 -49.686261 11.691518 1.0961923 45 0.11401677 0.11296973 0 0
- 7000 171.64616 -355.23516 -49.323434 12.27947 1.0961923 45 0.098302308 0.098552065 0 0
- 8000 251.29791 -905.47863 -37.841209 15.480807 0.95003334 39 0.086856972 0.08638658 0 0
- 9000 143.69498 -849.95393 -49.073188 10.279858 1.0961923 45 0.078261061 0.077955243 0 0
- 10000 239.35727 -1158.1879 -43.562047 15.934355 1.0231128 42 0.070789792 0.070807529 0 0
- 11000 169.51213 -1574.7885 -51.125228 12.126803 1.0961923 45 0.065008734 0.06498871 0 0
- 12000 181.39739 160.11631 -46.850937 12.977068 1.0961923 45 0.059648717 0.059514803 0 0
- 13000 164.14601 -1107.7629 -50.726722 11.742914 1.0961923 45 0.055207333 0.055097701 0 0
- 14000 287.26285 418.51463 -41.664766 19.123497 1.0231128 42 0.051346789 0.051222285 0 0
- 15000 256.94593 -532.36615 -41.651618 17.105257 1.0231128 42 0.047870301 0.047861685 0 0
- 16000 166.92132 151.15933 -39.957018 11.11219 1.0231128 42 0.045205599 0.045042211 0 0
- 17000 163.22452 -1299.8119 -42.677558 10.866089 1.0231128 42 0.043122086 0.042993687 0 0
- 18000 158.01154 475.77329 -48.803162 11.304057 1.0961923 45 0.041016683 0.040647229 0 0
- 19000 138.49297 -1585.1508 -47.517099 9.9077098 1.0961923 45 0.038929287 0.038436764 0 0
- 20000 173.84439 -1362.6301 -53.002743 12.436731 1.0961923 45 0.036973919 0.036523816 0 0
-Loop time of 31.8386 on 4 procs for 20000 steps with 45 atoms
-
-Performance: 54.274 ns/day, 0.442 hours/ns, 628.168 timesteps/s
-98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+ 1000 335.66829 -3.7743052 -4.6268612 7.3374649 0.36539744 15 0.20601899 0.20787963 0 0 5 10
+ 2000 459.73529 238.91592 -0.42937831 5.4815343 0.21923846 9 0.30392058 0.30105616 0 0 3 6
+ 3000 255.47773 -479.67802 -36.850434 15.738299 0.95003334 39 0.22220744 0.2197582 0 0 13 26
+ 4000 182.70803 -1059.2262 -43.044833 12.163134 1.0231128 42 0.16781689 0.16716177 0 0 14 28
+ 5000 234.00907 -1821.0444 -46.04795 15.578317 1.0231128 42 0.13498091 0.13704201 0 0 14 28
+ 6000 163.42759 -774.67294 -49.686261 11.691518 1.0961923 45 0.11401677 0.11296973 0 0 15 30
+ 7000 171.64616 -355.23516 -49.323434 12.27947 1.0961923 45 0.098302308 0.098552065 0 0 15 30
+ 8000 251.29791 -905.47863 -37.841209 15.480807 0.95003334 39 0.086856972 0.08638658 0 0 13 26
+ 9000 143.69498 -849.95393 -49.073188 10.279858 1.0961923 45 0.078261061 0.077955243 0 0 15 30
+ 10000 239.35727 -1158.1879 -43.562047 15.934355 1.0231128 42 0.070789792 0.070807529 0 0 14 28
+ 11000 169.51213 -1574.7885 -51.125228 12.126803 1.0961923 45 0.065008734 0.06498871 0 0 15 30
+ 12000 181.39739 160.11631 -46.850937 12.977068 1.0961923 45 0.059648717 0.059514803 0 0 15 30
+ 13000 164.14601 -1107.7629 -50.726722 11.742914 1.0961923 45 0.055207333 0.055097701 0 0 15 30
+ 14000 287.26285 418.51463 -41.664766 19.123497 1.0231128 42 0.051346789 0.051222285 0 0 14 28
+ 15000 256.94593 -532.36615 -41.651618 17.105257 1.0231128 42 0.047870301 0.047861685 0 0 14 28
+ 16000 166.92132 151.15933 -39.957018 11.11219 1.0231128 42 0.045205599 0.045042211 0 0 14 28
+ 17000 163.22452 -1299.8119 -42.677558 10.866089 1.0231128 42 0.043122086 0.042993687 0 0 14 28
+ 18000 158.01154 475.77329 -48.803162 11.304057 1.0961923 45 0.041016683 0.040647229 0 0 15 30
+ 19000 138.49297 -1585.1508 -47.517099 9.9077098 1.0961923 45 0.038929287 0.038436764 0 0 15 30
+ 20000 173.84439 -1362.6301 -53.002743 12.436731 1.0961923 45 0.036973919 0.036523816 0 0 15 30
+Loop time of 32.4481 on 4 procs for 20000 steps with 45 atoms
+
+Performance: 53.254 ns/day, 0.451 hours/ns, 616.369 timesteps/s
+98.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 1.1546 | 1.6687 | 2.1338 | 29.5 | 5.24
-Bond | 0.019769 | 0.020369 | 0.02132 | 0.4 | 0.06
-Kspace | 0.53392 | 0.99911 | 1.5116 | 37.8 | 3.14
-Neigh | 0.06737 | 0.067842 | 0.068412 | 0.2 | 0.21
-Comm | 1.9408 | 1.9582 | 1.9733 | 1.1 | 6.15
-Output | 0.0019503 | 0.0020472 | 0.0022476 | 0.3 | 0.01
-Modify | 26.974 | 26.99 | 27.001 | 0.2 | 84.77
-Other | | 0.1322 | | | 0.42
+Pair | 1.1687 | 1.6702 | 2.1864 | 30.8 | 5.15
+Bond | 0.018828 | 0.020035 | 0.020975 | 0.6 | 0.06
+Kspace | 0.57506 | 1.0931 | 1.5898 | 37.7 | 3.37
+Neigh | 0.068863 | 0.069524 | 0.070128 | 0.2 | 0.21
+Comm | 2.0735 | 2.0865 | 2.0979 | 0.7 | 6.43
+Output | 0.0025017 | 0.0025966 | 0.0027781 | 0.2 | 0.01
+Modify | 27.335 | 27.344 | 27.363 | 0.2 | 84.27
+Other | | 0.1621 | | | 0.50
Nlocal: 11.25 ave 14 max 8 min
Histogram: 1 0 0 0 0 1 1 0 0 1
@@ -177,4 +189,4 @@ Ave special neighs/atom = 2
Neighbor list builds = 20394
Dangerous builds = 0
-Total wall time: 0:00:31
+Total wall time: 0:00:32
diff --git a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.1 b/examples/gcmc/log.23Oct17.gcmc.h2o.g++.1
similarity index 77%
rename from examples/gcmc/log.6Jul17.gcmc.h2o.g++.1
rename to examples/gcmc/log.23Oct17.gcmc.h2o.g++.1
index 3b1606e65d6979747e5f22a920e516f691e052c2..bc7c3af4541e58dea45b6d917d2645a2fb64683c 100644
--- a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.1
+++ b/examples/gcmc/log.23Oct17.gcmc.h2o.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (6 Jul 2017)
+LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task
# fix gcmc example with fix shake
@@ -51,6 +51,7 @@ Read molecule h2omol:
0 impropers with 0 types
create_atoms 0 box mol h2omol 464563 units box
Created 24 atoms
+ Time spent = 0.00201297 secs
# rigid SPC/E water model
@@ -100,9 +101,9 @@ Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes
Step Temp E_pair E_mol TotEng Press
0 338 -4.1890564 9.2628112e-06 18.98377 739.06991
100 338 -30.182886 0.85607237 -6.1539961 -2535.3207
-Loop time of 0.0525794 on 1 procs for 100 steps with 24 atoms
+Loop time of 0.0507543 on 1 procs for 100 steps with 24 atoms
-99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
@@ -116,14 +117,14 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.044199 | 0.044199 | 0.044199 | 0.0 | 84.06
-Bond | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.93
-Kspace | 0.0031631 | 0.0031631 | 0.0031631 | 0.0 | 6.02
-Neigh | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.88
-Comm | 0.0034101 | 0.0034101 | 0.0034101 | 0.0 | 6.49
-Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.04
+Pair | 0.042597 | 0.042597 | 0.042597 | 0.0 | 83.93
+Bond | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.94
+Kspace | 0.0031135 | 0.0031135 | 0.0031135 | 0.0 | 6.13
+Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.90
+Comm | 0.0032997 | 0.0032997 | 0.0032997 | 0.0 | 6.50
+Output | 1.359e-05 | 1.359e-05 | 1.359e-05 | 0.0 | 0.03
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0.0008333 | | | 1.58
+Other | | 0.0007946 | | | 1.57
Nlocal: 24 ave 24 max 24 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -164,22 +165,22 @@ Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes
Step Temp E_pair E_mol TotEng Press
0 518.26667 -30.182886 0 -7.0100684 993.1985
1000 326.9865 -62.258445 0 -47.638175 -5.3440813
-Loop time of 0.14263 on 1 procs for 1000 steps with 24 atoms
+Loop time of 0.141449 on 1 procs for 1000 steps with 24 atoms
-Performance: 605.764 ns/day, 0.040 hours/ns, 7011.155 timesteps/s
-99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+Performance: 610.819 ns/day, 0.039 hours/ns, 7069.663 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.10849 | 0.10849 | 0.10849 | 0.0 | 76.07
-Bond | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.11
-Kspace | 0.01205 | 0.01205 | 0.01205 | 0.0 | 8.45
-Neigh | 0.0046577 | 0.0046577 | 0.0046577 | 0.0 | 3.27
-Comm | 0.011531 | 0.011531 | 0.011531 | 0.0 | 8.08
-Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.01
-Modify | 0.0037699 | 0.0037699 | 0.0037699 | 0.0 | 2.64
-Other | | 0.001957 | | | 1.37
+Pair | 0.10788 | 0.10788 | 0.10788 | 0.0 | 76.27
+Bond | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.13
+Kspace | 0.011867 | 0.011867 | 0.011867 | 0.0 | 8.39
+Neigh | 0.0045254 | 0.0045254 | 0.0045254 | 0.0 | 3.20
+Comm | 0.011277 | 0.011277 | 0.011277 | 0.0 | 7.97
+Output | 1.5497e-05 | 1.5497e-05 | 1.5497e-05 | 0.0 | 0.01
+Modify | 0.00383 | 0.00383 | 0.00383 | 0.0 | 2.71
+Other | | 0.001868 | | | 1.32
Nlocal: 24 ave 24 max 24 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -201,6 +202,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake
+# atom counts
+
+variable oxygen atom "type==1"
+variable hydrogen atom "type==2"
+group oxygen dynamic all var oxygen
+dynamic group oxygen defined
+group hydrogen dynamic all var hydrogen
+dynamic group hydrogen defined
+variable nO equal count(oxygen)
+variable nH equal count(hydrogen)
+
# output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@@ -208,7 +220,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes
-thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc
+thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
thermo 1000
# run
@@ -226,44 +238,44 @@ WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445)
0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472)
Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes
-Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc
- 1000 326.9865 -4.3509713 -62.258445 14.62027 0.23910963 24 0 0 0 0
- 2000 116.99793 -5344.1527 -286.61595 17.088682 0.74721761 75 0.048183096 0.013941446 0 0
- 3000 106.86746 -3920.4926 -361.60598 18.794545 0.89666113 90 0.035637919 0.012768883 0 0
- 4000 75.002668 540.46846 -414.8511 14.531966 0.98632724 99 0.025963651 0.0093451705 0 0
- 5000 79.924788 -2131.1173 -437.21216 15.962121 1.0162159 102 0.019879728 0.0070418993 0 0
- 6000 95.552773 -3647.0233 -438.24276 19.083253 1.0162159 102 0.015753613 0.0056885133 0 0
- 7000 79.501736 -2071.5369 -440.77351 15.877631 1.0162159 102 0.01326216 0.0046915318 0 0
- 8000 62.567091 -3102.9616 -442.21884 12.495541 1.0162159 102 0.011305503 0.0040437885 0 0
- 9000 68.324047 -3812.7866 -440.46835 13.645287 1.0162159 102 0.0099549538 0.0035157329 0 0
- 10000 83.857631 -2158.2659 -444.8183 16.747566 1.0162159 102 0.0088200922 0.0031354281 0 0
- 11000 68.350984 -2084.0789 -440.14081 13.650667 1.0162159 102 0.0081331455 0.0030247424 0 0
- 12000 76.867315 -1585.6723 -443.36199 15.3515 1.0162159 102 0.0073845932 0.0027532534 0 0
- 13000 59.74266 -2211.0211 -446.07791 11.931462 1.0162159 102 0.0067756276 0.0025213898 0 0
- 14000 81.154979 -907.0176 -441.53368 16.207808 1.0162159 102 0.0062527642 0.0023280719 0 0
- 15000 66.814346 -2804.5134 -455.80704 13.7421 1.0461046 105 0.0059590528 0.0021576214 0 0
- 16000 71.42983 -3930.4004 -458.43218 14.691394 1.0461046 105 0.0055547473 0.0020163729 0 0
- 17000 89.624855 -3569.8136 -455.18164 18.433672 1.0461046 105 0.0052173265 0.0018867687 0 0
- 18000 63.519962 -1882.8157 -456.58939 13.064525 1.0461046 105 0.0049082049 0.0017765986 0 0
- 19000 71.872698 -2243.5046 -454.93359 14.782481 1.0461046 105 0.0046439115 0.0016748361 0 0
- 20000 73.660765 -2285.3173 -476.35473 15.589381 1.0759934 108 0.0045124933 0.0015837653 0 0
- 21000 95.675868 987.92089 -475.46736 20.248603 1.0759934 108 0.004285814 0.0015049513 0 0
-Loop time of 226.155 on 1 procs for 20000 steps with 108 atoms
-
-Performance: 7.641 ns/day, 3.141 hours/ns, 88.435 timesteps/s
-99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
+Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
+ 1000 326.9865 -4.3509713 -62.258445 14.62027 0.23910963 24 0 0 0 0 8 16
+ 2000 116.99793 -5344.1527 -286.61595 17.088682 0.74721761 75 0.048183096 0.013941446 0 0 25 50
+ 3000 106.86746 -3920.4926 -361.60598 18.794545 0.89666113 90 0.035637919 0.012768883 0 0 30 60
+ 4000 75.002668 540.46846 -414.8511 14.531966 0.98632724 99 0.025963651 0.0093451705 0 0 33 66
+ 5000 79.924788 -2131.1173 -437.21216 15.962121 1.0162159 102 0.019879728 0.0070418993 0 0 34 68
+ 6000 95.552773 -3647.0233 -438.24276 19.083253 1.0162159 102 0.015753613 0.0056885133 0 0 34 68
+ 7000 79.501736 -2071.5369 -440.77351 15.877631 1.0162159 102 0.01326216 0.0046915318 0 0 34 68
+ 8000 62.567091 -3102.9616 -442.21884 12.495541 1.0162159 102 0.011305503 0.0040437885 0 0 34 68
+ 9000 68.324047 -3812.7866 -440.46835 13.645287 1.0162159 102 0.0099549538 0.0035157329 0 0 34 68
+ 10000 83.857631 -2158.2659 -444.8183 16.747566 1.0162159 102 0.0088200922 0.0031354281 0 0 34 68
+ 11000 68.350984 -2084.0789 -440.14081 13.650667 1.0162159 102 0.0081331455 0.0030247424 0 0 34 68
+ 12000 76.867315 -1585.6723 -443.36199 15.3515 1.0162159 102 0.0073845932 0.0027532534 0 0 34 68
+ 13000 59.74266 -2211.0211 -446.07791 11.931462 1.0162159 102 0.0067756276 0.0025213898 0 0 34 68
+ 14000 81.154979 -907.0176 -441.53368 16.207808 1.0162159 102 0.0062527642 0.0023280719 0 0 34 68
+ 15000 66.814346 -2804.5134 -455.80704 13.7421 1.0461046 105 0.0059590528 0.0021576214 0 0 35 70
+ 16000 71.42983 -3930.4004 -458.43218 14.691394 1.0461046 105 0.0055547473 0.0020163729 0 0 35 70
+ 17000 89.624855 -3569.8136 -455.18164 18.433672 1.0461046 105 0.0052173265 0.0018867687 0 0 35 70
+ 18000 63.519962 -1882.8157 -456.58939 13.064525 1.0461046 105 0.0049082049 0.0017765986 0 0 35 70
+ 19000 71.872698 -2243.5046 -454.93359 14.782481 1.0461046 105 0.0046439115 0.0016748361 0 0 35 70
+ 20000 73.660765 -2285.3173 -476.35473 15.589381 1.0759934 108 0.0045124933 0.0015837653 0 0 36 72
+ 21000 95.675868 987.92089 -475.46736 20.248603 1.0759934 108 0.004285814 0.0015049513 0 0 36 72
+Loop time of 220.662 on 1 procs for 20000 steps with 108 atoms
+
+Performance: 7.831 ns/day, 3.065 hours/ns, 90.637 timesteps/s
+99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 38.053 | 38.053 | 38.053 | 0.0 | 16.83
-Bond | 0.089673 | 0.089673 | 0.089673 | 0.0 | 0.04
-Kspace | 0.92778 | 0.92778 | 0.92778 | 0.0 | 0.41
-Neigh | 1.2619 | 1.2619 | 1.2619 | 0.0 | 0.56
-Comm | 0.97483 | 0.97483 | 0.97483 | 0.0 | 0.43
-Output | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.00
-Modify | 184.68 | 184.68 | 184.68 | 0.0 | 81.66
-Other | | 0.171 | | | 0.08
+Pair | 37.459 | 37.459 | 37.459 | 0.0 | 16.98
+Bond | 0.087067 | 0.087067 | 0.087067 | 0.0 | 0.04
+Kspace | 0.90234 | 0.90234 | 0.90234 | 0.0 | 0.41
+Neigh | 1.2299 | 1.2299 | 1.2299 | 0.0 | 0.56
+Comm | 0.95437 | 0.95437 | 0.95437 | 0.0 | 0.43
+Output | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.00
+Modify | 179.85 | 179.85 | 179.85 | 0.0 | 81.51
+Other | | 0.1754 | | | 0.08
Nlocal: 108 ave 108 max 108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@@ -278,4 +290,4 @@ Ave special neighs/atom = 2
Neighbor list builds = 20439
Dangerous builds = 0
-Total wall time: 0:03:46
+Total wall time: 0:03:40
diff --git a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.4 b/examples/gcmc/log.23Oct17.gcmc.h2o.g++.4
similarity index 78%
rename from examples/gcmc/log.6Jul17.gcmc.h2o.g++.4
rename to examples/gcmc/log.23Oct17.gcmc.h2o.g++.4
index c04b25f45eaf88e4a82ca9edd8b79a0ec9ac934c..4eeab969ddc8c578baf028394c39064f2b57aace 100644
--- a/examples/gcmc/log.6Jul17.gcmc.h2o.g++.4
+++ b/examples/gcmc/log.23Oct17.gcmc.h2o.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (6 Jul 2017)
+LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task
# fix gcmc example with fix shake
@@ -51,6 +51,7 @@ Read molecule h2omol:
0 impropers with 0 types
create_atoms 0 box mol h2omol 464563 units box
Created 24 atoms
+ Time spent = 0.00174451 secs
# rigid SPC/E water model
@@ -100,9 +101,9 @@ Per MPI rank memory allocation (min/avg/max) = 11.85 | 11.85 | 11.85 Mbytes
Step Temp E_pair E_mol TotEng Press
0 338 -4.9610706 9.2628112e-06 18.211756 730.90791
100 338 -15.742442 0.14954269 7.579918 -637.49568
-Loop time of 0.0828406 on 4 procs for 100 steps with 24 atoms
+Loop time of 0.0566185 on 4 procs for 100 steps with 24 atoms
-98.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
@@ -116,14 +117,14 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.012844 | 0.025471 | 0.047008 | 8.1 | 30.75
-Bond | 0.00038934 | 0.00046468 | 0.00054336 | 0.0 | 0.56
-Kspace | 0.0061138 | 0.027556 | 0.04014 | 7.8 | 33.26
+Pair | 0.0085177 | 0.016083 | 0.026787 | 5.3 | 28.41
+Bond | 0.00022459 | 0.00031394 | 0.00037575 | 0.0 | 0.55
+Kspace | 0.0049062 | 0.014122 | 0.02044 | 5.0 | 24.94
Neigh | 0 | 0 | 0 | 0.0 | 0.00
-Comm | 0.023276 | 0.023636 | 0.023804 | 0.1 | 28.53
-Output | 3.171e-05 | 3.3557e-05 | 3.8147e-05 | 0.0 | 0.04
+Comm | 0.018515 | 0.02086 | 0.023246 | 1.2 | 36.84
+Output | 2.4796e-05 | 2.6047e-05 | 2.9802e-05 | 0.0 | 0.05
Modify | 0 | 0 | 0 | 0.0 | 0.00
-Other | | 0.00568 | | | 6.86
+Other | | 0.005213 | | | 9.21
Nlocal: 6 ave 8 max 3 min
Histogram: 1 0 0 0 1 0 0 0 0 2
@@ -164,22 +165,22 @@ Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes
Step Temp E_pair E_mol TotEng Press
0 518.26667 -15.742442 0 7.4303753 -613.0781
1000 369.81793 -54.202686 0 -37.667331 294.98823
-Loop time of 0.199641 on 4 procs for 1000 steps with 24 atoms
+Loop time of 0.154891 on 4 procs for 1000 steps with 24 atoms
-Performance: 432.777 ns/day, 0.055 hours/ns, 5008.996 timesteps/s
-98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+Performance: 557.810 ns/day, 0.043 hours/ns, 6456.135 timesteps/s
+98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.017161 | 0.034988 | 0.05833 | 8.0 | 17.53
-Bond | 0.00017357 | 0.00021374 | 0.00027347 | 0.0 | 0.11
-Kspace | 0.018025 | 0.044624 | 0.065613 | 8.4 | 22.35
-Neigh | 0.0029755 | 0.0033154 | 0.0036366 | 0.6 | 1.66
-Comm | 0.059933 | 0.06537 | 0.070709 | 1.5 | 32.74
-Output | 3.4571e-05 | 3.6657e-05 | 4.22e-05 | 0.0 | 0.02
-Modify | 0.043458 | 0.045628 | 0.04767 | 0.9 | 22.86
-Other | | 0.005465 | | | 2.74
+Pair | 0.0154 | 0.028993 | 0.040525 | 5.5 | 18.72
+Bond | 0.00016999 | 0.0001902 | 0.00023293 | 0.0 | 0.12
+Kspace | 0.019093 | 0.028112 | 0.038976 | 4.3 | 18.15
+Neigh | 0.0020263 | 0.0022184 | 0.002408 | 0.4 | 1.43
+Comm | 0.04947 | 0.053627 | 0.058009 | 1.4 | 34.62
+Output | 2.5749e-05 | 2.7537e-05 | 3.2187e-05 | 0.0 | 0.02
+Modify | 0.035275 | 0.036815 | 0.038425 | 0.7 | 23.77
+Other | | 0.004909 | | | 3.17
Nlocal: 6 ave 8 max 3 min
Histogram: 1 0 0 0 0 0 1 0 1 1
@@ -201,6 +202,17 @@ fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake
fix mygcmc all gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake
+# atom counts
+
+variable oxygen atom "type==1"
+variable hydrogen atom "type==2"
+group oxygen dynamic all var oxygen
+dynamic group oxygen defined
+group hydrogen dynamic all var hydrogen
+dynamic group hydrogen defined
+variable nO equal count(oxygen)
+variable nH equal count(hydrogen)
+
# output
variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
@@ -208,7 +220,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
compute_modify thermo_temp dynamic/dof yes
-thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc
+thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
thermo 1000
# run
@@ -226,44 +238,44 @@ WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:445)
0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472)
Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes
-Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc
- 1000 369.81793 295.32434 -54.202686 16.535355 0.23910963 24 0 0 0 0
- 2000 84.544466 -2810.9047 -344.81664 14.364627 0.86677242 87 0.052198354 0.0099581757 0 0
- 3000 75.188527 -3688.256 -425.02228 14.567977 0.98632724 99 0.030546787 0.0049111089 0 0
- 4000 75.019396 -5669.3063 -427.69454 14.535207 0.98632724 99 0.019972039 0.0033375609 0 0
- 5000 90.415371 -2141.7596 -434.65925 17.518218 0.98632724 99 0.014909796 0.002514964 0 0
- 6000 78.212628 -943.75125 -428.80584 15.153904 0.98632724 99 0.01181521 0.0020316119 0 0
- 7000 71.754139 -2028.5122 -435.2139 13.902555 0.98632724 99 0.0099466198 0.0016755471 0 0
- 8000 84.446231 -1969.1657 -428.27313 16.361681 0.98632724 99 0.0084791272 0.0014442102 0 0
- 9000 70.952348 -2476.9812 -446.33824 14.170197 1.0162159 102 0.0077150892 0.0012556189 0 0
- 10000 71.418543 -1875.7083 -443.7214 14.263302 1.0162159 102 0.0068355714 0.0011197957 0 0
- 11000 86.094994 -4508.7581 -444.82687 17.194399 1.0162159 102 0.0061494515 0.0010082475 0 0
- 12000 81.906091 -1547.8105 -442.36719 16.357815 1.0162159 102 0.0055834729 0.00091775114 0 0
- 13000 57.221548 -4607.6222 -448.30939 11.42796 1.0162159 102 0.0051230355 0.00084046326 0 0
- 14000 61.288344 -2518.1779 -445.70636 12.240157 1.0162159 102 0.0047276997 0.00077602396 0 0
- 15000 85.787669 -2407.7111 -443.3834 17.133022 1.0162159 102 0.0043983485 0.00071920715 0 0
- 16000 74.845939 -3288.3403 -445.8247 14.947802 1.0162159 102 0.0042321884 0.00080654918 0 0
- 17000 73.835431 -1926.9566 -445.67476 14.745989 1.0162159 102 0.0039751059 0.00075470749 0 0
- 18000 72.634985 -3997.552 -447.2351 14.506243 1.0162159 102 0.0037395847 0.00071063946 0 0
- 19000 96.776472 -714.44132 -453.65552 19.904587 1.0461046 105 0.0036487876 0.00066993446 0 0
- 20000 75.470786 183.16972 -464.04688 15.522521 1.0461046 105 0.0034630763 0.00063350614 0 0
- 21000 65.658309 -773.41266 -466.27068 13.504331 1.0461046 105 0.003289113 0.00060198052 0 0
-Loop time of 93.8859 on 4 procs for 20000 steps with 105 atoms
-
-Performance: 18.405 ns/day, 1.304 hours/ns, 213.024 timesteps/s
+Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH
+ 1000 369.81793 295.32434 -54.202686 16.535355 0.23910963 24 0 0 0 0 8 16
+ 2000 84.544466 -2810.9047 -344.81664 14.364627 0.86677242 87 0.052198354 0.0099581757 0 0 29 58
+ 3000 75.188527 -3688.256 -425.02228 14.567977 0.98632724 99 0.030546787 0.0049111089 0 0 33 66
+ 4000 75.019396 -5669.3063 -427.69454 14.535207 0.98632724 99 0.019972039 0.0033375609 0 0 33 66
+ 5000 90.415371 -2141.7596 -434.65925 17.518218 0.98632724 99 0.014909796 0.002514964 0 0 33 66
+ 6000 78.212628 -943.75125 -428.80584 15.153904 0.98632724 99 0.01181521 0.0020316119 0 0 33 66
+ 7000 71.754139 -2028.5122 -435.2139 13.902555 0.98632724 99 0.0099466198 0.0016755471 0 0 33 66
+ 8000 84.446231 -1969.1657 -428.27313 16.361681 0.98632724 99 0.0084791272 0.0014442102 0 0 33 66
+ 9000 70.952348 -2476.9812 -446.33824 14.170197 1.0162159 102 0.0077150892 0.0012556189 0 0 34 68
+ 10000 71.418543 -1875.7083 -443.7214 14.263302 1.0162159 102 0.0068355714 0.0011197957 0 0 34 68
+ 11000 86.094994 -4508.7581 -444.82687 17.194399 1.0162159 102 0.0061494515 0.0010082475 0 0 34 68
+ 12000 81.906091 -1547.8105 -442.36719 16.357815 1.0162159 102 0.0055834729 0.00091775114 0 0 34 68
+ 13000 57.221548 -4607.6222 -448.30939 11.42796 1.0162159 102 0.0051230355 0.00084046326 0 0 34 68
+ 14000 61.288344 -2518.1779 -445.70636 12.240157 1.0162159 102 0.0047276997 0.00077602396 0 0 34 68
+ 15000 85.787669 -2407.7111 -443.3834 17.133022 1.0162159 102 0.0043983485 0.00071920715 0 0 34 68
+ 16000 74.845939 -3288.3403 -445.8247 14.947802 1.0162159 102 0.0042321884 0.00080654918 0 0 34 68
+ 17000 73.835431 -1926.9566 -445.67476 14.745989 1.0162159 102 0.0039751059 0.00075470749 0 0 34 68
+ 18000 72.634985 -3997.552 -447.2351 14.506243 1.0162159 102 0.0037395847 0.00071063946 0 0 34 68
+ 19000 96.776472 -714.44132 -453.65552 19.904587 1.0461046 105 0.0036487876 0.00066993446 0 0 35 70
+ 20000 75.470786 183.16972 -464.04688 15.522521 1.0461046 105 0.0034630763 0.00063350614 0 0 35 70
+ 21000 65.658309 -773.41266 -466.27068 13.504331 1.0461046 105 0.003289113 0.00060198052 0 0 35 70
+Loop time of 84.4085 on 4 procs for 20000 steps with 105 atoms
+
+Performance: 20.472 ns/day, 1.172 hours/ns, 236.943 timesteps/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 6.7882 | 10.264 | 14.758 | 93.2 | 10.93
-Bond | 0.028286 | 0.034218 | 0.039038 | 2.5 | 0.04
-Kspace | 0.57255 | 5.2227 | 8.8493 | 133.8 | 5.56
-Neigh | 0.3635 | 0.36915 | 0.37473 | 0.9 | 0.39
-Comm | 2.9961 | 3.2542 | 3.509 | 11.4 | 3.47
-Output | 0.0011675 | 0.0012342 | 0.001375 | 0.2 | 0.00
-Modify | 74.428 | 74.499 | 74.571 | 0.7 | 79.35
-Other | | 0.2411 | | | 0.26
+Pair | 6.3571 | 9.7574 | 13.984 | 90.7 | 11.56
+Bond | 0.026374 | 0.031321 | 0.035482 | 2.1 | 0.04
+Kspace | 0.57402 | 4.7894 | 8.1754 | 129.0 | 5.67
+Neigh | 0.34952 | 0.34987 | 0.35021 | 0.1 | 0.41
+Comm | 2.4028 | 2.4228 | 2.4372 | 0.9 | 2.87
+Output | 0.0012269 | 0.0012826 | 0.0014355 | 0.2 | 0.00
+Modify | 66.819 | 66.828 | 66.837 | 0.1 | 79.17
+Other | | 0.2281 | | | 0.27
Nlocal: 26.25 ave 31 max 22 min
Histogram: 1 0 1 0 0 0 1 0 0 1
@@ -278,4 +290,4 @@ Ave special neighs/atom = 2
Neighbor list builds = 20428
Dangerous builds = 0
-Total wall time: 0:01:34
+Total wall time: 0:01:24
diff --git a/examples/gcmc/log.6Jul17.gcmc.lj.g++.1 b/examples/gcmc/log.23Oct17.gcmc.lj.g++.1
similarity index 76%
rename from examples/gcmc/log.6Jul17.gcmc.lj.g++.1
rename to examples/gcmc/log.23Oct17.gcmc.lj.g++.1
index 69fc2ede1cd28681f7b139e8bb2b1a4976d6df89..a38dfeee77897b740bfecfaedd046676a6ad56b3 100644
--- a/examples/gcmc/log.6Jul17.gcmc.lj.g++.1
+++ b/examples/gcmc/log.23Oct17.gcmc.lj.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (6 Jul 2017)
+LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics
# T = 2.0
@@ -43,6 +43,13 @@ fix mygcmc all gcmc 1 100 100 1 29494 2.0 ${mu} ${disp}
fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp}
fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0
+# atom count
+
+variable type1 atom "type==1"
+group type1 dynamic all var type1
+dynamic group type1 defined
+variable n1 equal count(type1)
+
# averaging
variable rho equal density
@@ -54,10 +61,11 @@ variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget})
variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget})
variable muex equal -1.25-2.0*ln(density*1+${nugget})
variable muex equal -1.25-2.0*ln(density*1+1e-08)
-fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat
+fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
variable rhoav equal f_ave[1]
variable pav equal f_ave[2]
variable muexav equal f_ave[3]
+variable n1av equal f_ave[4]
# output
@@ -68,7 +76,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08)
compute_modify thermo_temp dynamic yes
-thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav
+thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
thermo 1000
# run
@@ -87,32 +95,32 @@ Neighbor list info ...
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.433 | 0.433 | 0.433 Mbytes
-Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav
- 0 0 0 0 -0 0 0 0 0 0 0 0 0
- 1000 2.4038954 2.1735585 -2.7041368 3.5476844 0.496 62 0.064790036 0.06313096 0.1081294 0.54304 1.4513524 -0.025479219
- 2000 2.0461168 1.1913842 -2.9880181 3.0212194 0.512 64 0.067416408 0.066335853 0.11306166 0.52736 1.3274665 0.034690004
- 3000 1.7930436 1.3788681 -3.2212667 2.6505861 0.552 69 0.067733191 0.066877836 0.1133516 0.5344 1.3834744 0.0070582537
- 4000 1.981449 1.2541054 -2.8222868 2.9217977 0.472 59 0.068546991 0.067856412 0.11442807 0.52504 1.3815629 0.043309657
- 5000 2.0946818 1.0701629 -3.5213291 3.0977688 0.568 71 0.06813743 0.067567891 0.11342906 0.53824 1.4049567 -0.0054539777
- 6000 1.9793484 0.68224187 -3.410211 2.9247088 0.536 67 0.067797628 0.067420108 0.11295333 0.5384 1.401683 -0.0066894359
- 7000 2.1885798 1.6745012 -3.185499 3.2345922 0.544 68 0.068630201 0.068261832 0.11403705 0.5244 1.449239 0.045987399
- 8000 2.2175324 1.5897263 -3.078898 3.2759002 0.528 66 0.068180395 0.067899629 0.11332691 0.53928 1.5488388 -0.01075766
- 9000 1.8610779 1.0396231 -2.923262 2.7465908 0.496 62 0.068346453 0.068028117 0.1134132 0.52912 1.4352871 0.027082544
- 10000 2.1079271 1.1746643 -2.9112062 3.1091925 0.48 60 0.068352878 0.068054948 0.11335434 0.5316 1.4462327 0.018503094
-Loop time of 20.6892 on 1 procs for 10000 steps with 60 atoms
-
-Performance: 208804.611 tau/day, 483.344 timesteps/s
-99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
+ 0 0 0 0 -0 0 0 0 0 0 0 0 0 0
+ 1000 2.4038954 2.1735585 -2.7041368 3.5476844 0.496 62 0.064790036 0.06313096 0.1081294 0.54304 1.4513524 -0.025479219 64.98
+ 2000 2.0461168 1.1913842 -2.9880181 3.0212194 0.512 64 0.067416408 0.066335853 0.11306166 0.52736 1.3274665 0.034690004 62.97
+ 3000 1.7930436 1.3788681 -3.2212667 2.6505861 0.552 69 0.067733191 0.066877836 0.1133516 0.5344 1.3834744 0.0070582537 63.5
+ 4000 1.981449 1.2541054 -2.8222868 2.9217977 0.472 59 0.068546991 0.067856412 0.11442807 0.52504 1.3815629 0.043309657 62.17
+ 5000 2.0946818 1.0701629 -3.5213291 3.0977688 0.568 71 0.06813743 0.067567891 0.11342906 0.53824 1.4049567 -0.0054539777 64.15
+ 6000 1.9793484 0.68224187 -3.410211 2.9247088 0.536 67 0.067797628 0.067420108 0.11295333 0.5384 1.401683 -0.0066894359 64.37
+ 7000 2.1885798 1.6745012 -3.185499 3.2345922 0.544 68 0.068630201 0.068261832 0.11403705 0.5244 1.449239 0.045987399 62.33
+ 8000 2.2175324 1.5897263 -3.078898 3.2759002 0.528 66 0.068180395 0.067899629 0.11332691 0.53928 1.5488388 -0.01075766 64.29
+ 9000 1.8610779 1.0396231 -2.923262 2.7465908 0.496 62 0.068346453 0.068028117 0.1134132 0.52912 1.4352871 0.027082544 62.87
+ 10000 2.1079271 1.1746643 -2.9112062 3.1091925 0.48 60 0.068352878 0.068054948 0.11335434 0.5316 1.4462327 0.018503094 63.2
+Loop time of 20.4081 on 1 procs for 10000 steps with 60 atoms
+
+Performance: 211680.375 tau/day, 490.001 timesteps/s
+98.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.47227 | 0.47227 | 0.47227 | 0.0 | 2.28
-Neigh | 1.1729 | 1.1729 | 1.1729 | 0.0 | 5.67
-Comm | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.83
-Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.00
-Modify | 18.852 | 18.852 | 18.852 | 0.0 | 91.12
-Other | | 0.02063 | | | 0.10
+Pair | 0.46484 | 0.46484 | 0.46484 | 0.0 | 2.28
+Neigh | 1.1447 | 1.1447 | 1.1447 | 0.0 | 5.61
+Comm | 0.1696 | 0.1696 | 0.1696 | 0.0 | 0.83
+Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00
+Modify | 18.607 | 18.607 | 18.607 | 0.0 | 91.17
+Other | | 0.02194 | | | 0.11
Nlocal: 60 ave 60 max 60 min
Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/gcmc/log.6Jul17.gcmc.lj.g++.4 b/examples/gcmc/log.23Oct17.gcmc.lj.g++.4
similarity index 76%
rename from examples/gcmc/log.6Jul17.gcmc.lj.g++.4
rename to examples/gcmc/log.23Oct17.gcmc.lj.g++.4
index 6bd3b3189cfeda01ff29feefff5d861c8d32b888..ea7dc8116febce3c356ca8782599656cf6250986 100644
--- a/examples/gcmc/log.6Jul17.gcmc.lj.g++.4
+++ b/examples/gcmc/log.23Oct17.gcmc.lj.g++.4
@@ -1,4 +1,4 @@
-LAMMPS (6 Jul 2017)
+LAMMPS (23 Oct 2017)
using 1 OpenMP thread(s) per MPI task
# GCMC for LJ simple fluid, no dynamics
# T = 2.0
@@ -43,6 +43,13 @@ fix mygcmc all gcmc 1 100 100 1 29494 2.0 ${mu} ${disp}
fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 ${disp}
fix mygcmc all gcmc 1 100 100 1 29494 2.0 -1.25 1.0
+# atom count
+
+variable type1 atom "type==1"
+group type1 dynamic all var type1
+dynamic group type1 defined
+variable n1 equal count(type1)
+
# averaging
variable rho equal density
@@ -54,10 +61,11 @@ variable muex equal -1.25-${temp}*ln(density*${lambda}+${nugget})
variable muex equal -1.25-2.0*ln(density*${lambda}+${nugget})
variable muex equal -1.25-2.0*ln(density*1+${nugget})
variable muex equal -1.25-2.0*ln(density*1+1e-08)
-fix ave all ave/time 10 100 1000 v_rho v_p v_muex ave one file rho_vs_p.dat
+fix ave all ave/time 10 100 1000 v_rho v_p v_muex v_n1 ave one file rho_vs_p.dat
variable rhoav equal f_ave[1]
variable pav equal f_ave[2]
variable muexav equal f_ave[3]
+variable n1av equal f_ave[4]
# output
@@ -68,7 +76,7 @@ variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+1e-08)
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+${nugget})
variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+1e-08)
compute_modify thermo_temp dynamic yes
-thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav
+thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
thermo 1000
# run
@@ -87,32 +95,32 @@ Neighbor list info ...
stencil: half/bin/3d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 0.4477 | 0.4477 | 0.4477 Mbytes
-Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav
- 0 0 0 0 -0 0 0 0 0 0 0 0 0
- 1000 1.956397 1.7699101 -2.7889468 2.8864874 0.488 61 0.068894746 0.067229075 0.1141726 0.53288 1.3832798 0.013392866
- 2000 2.040943 0.56060899 -2.8001647 3.0077055 0.456 57 0.069858594 0.068831934 0.11629114 0.5232 1.3587174 0.049995794
- 3000 2.0004866 1.5736515 -3.3098044 2.9572411 0.552 69 0.069594029 0.068727791 0.11592543 0.53096 1.4129434 0.020022578
- 4000 2.1127942 2.642809 -2.8865084 3.1211733 0.528 66 0.070268697 0.069533235 0.11693806 0.52424 1.3444615 0.046884078
- 5000 2.3663648 1.354269 -3.1917346 3.4957662 0.528 66 0.070519633 0.069960064 0.11710321 0.52688 1.3595814 0.036270867
- 6000 1.9224136 0.82756699 -3.1965 2.839257 0.52 65 0.06985018 0.069474645 0.11628632 0.536 1.47062 0.00141549
- 7000 2.0266192 1.5593811 -2.9972341 2.9931606 0.52 65 0.070244693 0.069880791 0.11666541 0.52528 1.3246332 0.040754793
- 8000 1.7790467 1.8680568 -2.8028819 2.6275151 0.52 65 0.070454494 0.070172368 0.11736806 0.524 1.4213649 0.047985191
- 9000 1.7968847 1.3195587 -3.261001 2.6550983 0.536 67 0.069952011 0.069618327 0.11650087 0.53904 1.4624201 -0.01069837
- 10000 2.1566109 1.1015729 -3.4999837 3.1880335 0.552 69 0.069603309 0.069284134 0.11625548 0.53128 1.3587249 0.02075238
-Loop time of 24.9916 on 4 procs for 10000 steps with 69 atoms
-
-Performance: 172857.936 tau/day, 400.134 timesteps/s
-98.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v_muexav v_n1av
+ 0 0 0 0 -0 0 0 0 0 0 0 0 0 0
+ 1000 1.956397 1.7699101 -2.7889468 2.8864874 0.488 61 0.068894746 0.067229075 0.1141726 0.53288 1.3832798 0.013392866 63.44
+ 2000 2.040943 0.56060899 -2.8001647 3.0077055 0.456 57 0.069858594 0.068831934 0.11629114 0.5232 1.3587174 0.049995794 62.19
+ 3000 2.0004866 1.5736515 -3.3098044 2.9572411 0.552 69 0.069594029 0.068727791 0.11592543 0.53096 1.4129434 0.020022578 63.23
+ 4000 2.1127942 2.642809 -2.8865084 3.1211733 0.528 66 0.070268697 0.069533235 0.11693806 0.52424 1.3444615 0.046884078 62.57
+ 5000 2.3663648 1.354269 -3.1917346 3.4957662 0.528 66 0.070519633 0.069960064 0.11710321 0.52688 1.3595814 0.036270867 62.56
+ 6000 1.9224136 0.82756699 -3.1965 2.839257 0.52 65 0.06985018 0.069474645 0.11628632 0.536 1.47062 0.00141549 63.76
+ 7000 2.0266192 1.5593811 -2.9972341 2.9931606 0.52 65 0.070244693 0.069880791 0.11666541 0.52528 1.3246332 0.040754793 62.2
+ 8000 1.7790467 1.8680568 -2.8028819 2.6275151 0.52 65 0.070454494 0.070172368 0.11736806 0.524 1.4213649 0.047985191 62.03
+ 9000 1.7968847 1.3195587 -3.261001 2.6550983 0.536 67 0.069952011 0.069618327 0.11650087 0.53904 1.4624201 -0.01069837 64.36
+ 10000 2.1566109 1.1015729 -3.4999837 3.1880335 0.552 69 0.069603309 0.069284134 0.11625548 0.53128 1.3587249 0.02075238 63.24
+Loop time of 23.8213 on 4 procs for 10000 steps with 69 atoms
+
+Performance: 181350.388 tau/day, 419.793 timesteps/s
+97.6% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
-Pair | 0.11696 | 0.12516 | 0.1321 | 1.7 | 0.50
-Neigh | 0.34874 | 0.35644 | 0.36545 | 1.2 | 1.43
-Comm | 0.48531 | 0.51366 | 0.54755 | 3.8 | 2.06
-Output | 0.0005362 | 0.00069767 | 0.00076008 | 0.0 | 0.00
-Modify | 23.956 | 23.972 | 23.988 | 0.3 | 95.92
-Other | | 0.02376 | | | 0.10
+Pair | 0.10935 | 0.11844 | 0.12741 | 2.1 | 0.50
+Neigh | 0.33 | 0.33945 | 0.35091 | 1.6 | 1.42
+Comm | 0.49249 | 0.51745 | 0.53856 | 2.7 | 2.17
+Output | 0.00053334 | 0.0007208 | 0.0007906 | 0.0 | 0.00
+Modify | 22.82 | 22.822 | 22.825 | 0.0 | 95.81
+Other | | 0.02289 | | | 0.10
Nlocal: 17.25 ave 23 max 10 min
Histogram: 1 0 0 0 0 0 2 0 0 1
@@ -125,4 +133,4 @@ Total # of neighbors = 2823
Ave neighs/atom = 40.913
Neighbor list builds = 10000
Dangerous builds = 0
-Total wall time: 0:00:24
+Total wall time: 0:00:23
diff --git a/lib/atc/Matrix.h b/lib/atc/Matrix.h
index e467128fbc7733af1c7aa551e6a718059194bc59..e806ebd0168c1bbc924a42a8d3ee8d229d4d90a9 100644
--- a/lib/atc/Matrix.h
+++ b/lib/atc/Matrix.h
@@ -356,7 +356,7 @@ DenseMatrix<T> Matrix<T>::pow(double n) const
int sz=this->size(); for(INDEX i=0; i<sz; i++)
{
double val = R[i];
- R[i] = pow(val,n);
+ R[i] = std::pow(val,n);
}
return R;
}
diff --git a/lib/gpu/lal_lj_expand_ext.cpp b/lib/gpu/lal_lj_expand_ext.cpp
index 94a57192b9fcfaf27db05517b7724dc25d4a4e31..a9c791803b11f3ff5343f10cfb433f0dd1d9924e 100644
--- a/lib/gpu/lal_lj_expand_ext.cpp
+++ b/lib/gpu/lal_lj_expand_ext.cpp
@@ -92,7 +92,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
// ---------------------------------------------------------------------------
// Copy updated coeffs from host to device
// ---------------------------------------------------------------------------
-int lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double **shift) {
int world_me=LJEMF.device->world_me();
diff --git a/lib/latte/Makefile.lammps.linalg b/lib/latte/Makefile.lammps.linalg
new file mode 100644
index 0000000000000000000000000000000000000000..af062a87e36a1158bd4630203be8b685d629f0cd
--- /dev/null
+++ b/lib/latte/Makefile.lammps.linalg
@@ -0,0 +1,7 @@
+# Settings that the LAMMPS build will import when this package library is used
+
+# GNU Fortran settings for use with bundled linalg lib
+
+latte_SYSINC =
+latte_SYSLIB = ../../lib/latte/filelink.o -llatte -llinalg -lgfortran
+latte_SYSPATH = -L../../lib/linalg -fopenmp
diff --git a/lib/latte/Makefile.lammps.mpi b/lib/latte/Makefile.lammps.mpi
index 6017d01535c3cc0ae3ebe7a35ce427aee2c01078..28dd3a614cd88eb6c28a794fef01c032f1e9696d 120000
--- a/lib/latte/Makefile.lammps.mpi
+++ b/lib/latte/Makefile.lammps.mpi
@@ -1 +1 @@
-Makefile.lammps.gfortran
\ No newline at end of file
+Makefile.lammps.linalg
\ No newline at end of file
diff --git a/lib/latte/Makefile.lammps.serial b/lib/latte/Makefile.lammps.serial
index 6017d01535c3cc0ae3ebe7a35ce427aee2c01078..28dd3a614cd88eb6c28a794fef01c032f1e9696d 120000
--- a/lib/latte/Makefile.lammps.serial
+++ b/lib/latte/Makefile.lammps.serial
@@ -1 +1 @@
-Makefile.lammps.gfortran
\ No newline at end of file
+Makefile.lammps.linalg
\ No newline at end of file
diff --git a/lib/linalg/dcabs1.f b/lib/linalg/dcabs1.f
new file mode 100644
index 0000000000000000000000000000000000000000..f6debb9ac261ffd2987feec1ef8bad9b2ec964bf
--- /dev/null
+++ b/lib/linalg/dcabs1.f
@@ -0,0 +1,58 @@
+*> \brief \b DCABS1
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* DOUBLE PRECISION FUNCTION DCABS1(Z)
+*
+* .. Scalar Arguments ..
+* COMPLEX*16 Z
+* ..
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DCABS1 computes absolute value of a double complex number
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup double_blas_level1
+*
+* =====================================================================
+ DOUBLE PRECISION FUNCTION DCABS1(Z)
+*
+* -- Reference BLAS level1 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ COMPLEX*16 Z
+* ..
+* ..
+* =====================================================================
+*
+* .. Intrinsic Functions ..
+ INTRINSIC ABS,DBLE,DIMAG
+*
+ DCABS1 = ABS(DBLE(Z)) + ABS(DIMAG(Z))
+ RETURN
+ END
diff --git a/lib/linalg/dgesv.f b/lib/linalg/dgesv.f
new file mode 100644
index 0000000000000000000000000000000000000000..8d47f839dce221867a940cdad64ec390f789c755
--- /dev/null
+++ b/lib/linalg/dgesv.f
@@ -0,0 +1,179 @@
+*> \brief <b> DGESV computes the solution to system of linear equations A * X = B for GE matrices</b>
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DGESV + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dgesv.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dgesv.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dgesv.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE DGESV( N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+*
+* .. Scalar Arguments ..
+* INTEGER INFO, LDA, LDB, N, NRHS
+* ..
+* .. Array Arguments ..
+* INTEGER IPIV( * )
+* DOUBLE PRECISION A( LDA, * ), B( LDB, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DGESV computes the solution to a real system of linear equations
+*> A * X = B,
+*> where A is an N-by-N matrix and X and B are N-by-NRHS matrices.
+*>
+*> The LU decomposition with partial pivoting and row interchanges is
+*> used to factor A as
+*> A = P * L * U,
+*> where P is a permutation matrix, L is unit lower triangular, and U is
+*> upper triangular. The factored form of A is then used to solve the
+*> system of equations A * X = B.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of linear equations, i.e., the order of the
+*> matrix A. N >= 0.
+*> \endverbatim
+*>
+*> \param[in] NRHS
+*> \verbatim
+*> NRHS is INTEGER
+*> The number of right hand sides, i.e., the number of columns
+*> of the matrix B. NRHS >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is DOUBLE PRECISION array, dimension (LDA,N)
+*> On entry, the N-by-N coefficient matrix A.
+*> On exit, the factors L and U from the factorization
+*> A = P*L*U; the unit diagonal elements of L are not stored.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] IPIV
+*> \verbatim
+*> IPIV is INTEGER array, dimension (N)
+*> The pivot indices that define the permutation matrix P;
+*> row i of the matrix was interchanged with row IPIV(i).
+*> \endverbatim
+*>
+*> \param[in,out] B
+*> \verbatim
+*> B is DOUBLE PRECISION array, dimension (LDB,NRHS)
+*> On entry, the N-by-NRHS matrix of right hand side matrix B.
+*> On exit, if INFO = 0, the N-by-NRHS solution matrix X.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*> LDB is INTEGER
+*> The leading dimension of the array B. LDB >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument had an illegal value
+*> > 0: if INFO = i, U(i,i) is exactly zero. The factorization
+*> has been completed, but the factor U is exactly
+*> singular, so the solution could not be computed.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup doubleGEsolve
+*
+* =====================================================================
+ SUBROUTINE DGESV( N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+*
+* -- LAPACK driver routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ INTEGER INFO, LDA, LDB, N, NRHS
+* ..
+* .. Array Arguments ..
+ INTEGER IPIV( * )
+ DOUBLE PRECISION A( LDA, * ), B( LDB, * )
+* ..
+*
+* =====================================================================
+*
+* .. External Subroutines ..
+ EXTERNAL DGETRF, DGETRS, XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX
+* ..
+* .. Executable Statements ..
+*
+* Test the input parameters.
+*
+ INFO = 0
+ IF( N.LT.0 ) THEN
+ INFO = -1
+ ELSE IF( NRHS.LT.0 ) THEN
+ INFO = -2
+ ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+ INFO = -4
+ ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
+ INFO = -7
+ END IF
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'DGESV ', -INFO )
+ RETURN
+ END IF
+*
+* Compute the LU factorization of A.
+*
+ CALL DGETRF( N, N, A, LDA, IPIV, INFO )
+ IF( INFO.EQ.0 ) THEN
+*
+* Solve the system A*X = B, overwriting B with X.
+*
+ CALL DGETRS( 'No transpose', N, NRHS, A, LDA, IPIV, B, LDB,
+ $ INFO )
+ END IF
+ RETURN
+*
+* End of DGESV
+*
+ END
diff --git a/lib/linalg/dgetrs.f b/lib/linalg/dgetrs.f
new file mode 100644
index 0000000000000000000000000000000000000000..02e9832af79bbb45e570db2fe226a5324ea64d39
--- /dev/null
+++ b/lib/linalg/dgetrs.f
@@ -0,0 +1,225 @@
+*> \brief \b DGETRS
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DGETRS + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dgetrs.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dgetrs.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dgetrs.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE DGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+*
+* .. Scalar Arguments ..
+* CHARACTER TRANS
+* INTEGER INFO, LDA, LDB, N, NRHS
+* ..
+* .. Array Arguments ..
+* INTEGER IPIV( * )
+* DOUBLE PRECISION A( LDA, * ), B( LDB, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DGETRS solves a system of linear equations
+*> A * X = B or A**T * X = B
+*> with a general N-by-N matrix A using the LU factorization computed
+*> by DGETRF.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] TRANS
+*> \verbatim
+*> TRANS is CHARACTER*1
+*> Specifies the form of the system of equations:
+*> = 'N': A * X = B (No transpose)
+*> = 'T': A**T* X = B (Transpose)
+*> = 'C': A**T* X = B (Conjugate transpose = Transpose)
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrix A. N >= 0.
+*> \endverbatim
+*>
+*> \param[in] NRHS
+*> \verbatim
+*> NRHS is INTEGER
+*> The number of right hand sides, i.e., the number of columns
+*> of the matrix B. NRHS >= 0.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*> A is DOUBLE PRECISION array, dimension (LDA,N)
+*> The factors L and U from the factorization A = P*L*U
+*> as computed by DGETRF.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] IPIV
+*> \verbatim
+*> IPIV is INTEGER array, dimension (N)
+*> The pivot indices from DGETRF; for 1<=i<=N, row i of the
+*> matrix was interchanged with row IPIV(i).
+*> \endverbatim
+*>
+*> \param[in,out] B
+*> \verbatim
+*> B is DOUBLE PRECISION array, dimension (LDB,NRHS)
+*> On entry, the right hand side matrix B.
+*> On exit, the solution matrix X.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*> LDB is INTEGER
+*> The leading dimension of the array B. LDB >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup doubleGEcomputational
+*
+* =====================================================================
+ SUBROUTINE DGETRS( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
+*
+* -- LAPACK computational routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ CHARACTER TRANS
+ INTEGER INFO, LDA, LDB, N, NRHS
+* ..
+* .. Array Arguments ..
+ INTEGER IPIV( * )
+ DOUBLE PRECISION A( LDA, * ), B( LDB, * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ONE
+ PARAMETER ( ONE = 1.0D+0 )
+* ..
+* .. Local Scalars ..
+ LOGICAL NOTRAN
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. External Subroutines ..
+ EXTERNAL DLASWP, DTRSM, XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX
+* ..
+* .. Executable Statements ..
+*
+* Test the input parameters.
+*
+ INFO = 0
+ NOTRAN = LSAME( TRANS, 'N' )
+ IF( .NOT.NOTRAN .AND. .NOT.LSAME( TRANS, 'T' ) .AND. .NOT.
+ $ LSAME( TRANS, 'C' ) ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 ) THEN
+ INFO = -2
+ ELSE IF( NRHS.LT.0 ) THEN
+ INFO = -3
+ ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+ INFO = -5
+ ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
+ INFO = -8
+ END IF
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'DGETRS', -INFO )
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.EQ.0 .OR. NRHS.EQ.0 )
+ $ RETURN
+*
+ IF( NOTRAN ) THEN
+*
+* Solve A * X = B.
+*
+* Apply row interchanges to the right hand sides.
+*
+ CALL DLASWP( NRHS, B, LDB, 1, N, IPIV, 1 )
+*
+* Solve L*X = B, overwriting B with X.
+*
+ CALL DTRSM( 'Left', 'Lower', 'No transpose', 'Unit', N, NRHS,
+ $ ONE, A, LDA, B, LDB )
+*
+* Solve U*X = B, overwriting B with X.
+*
+ CALL DTRSM( 'Left', 'Upper', 'No transpose', 'Non-unit', N,
+ $ NRHS, ONE, A, LDA, B, LDB )
+ ELSE
+*
+* Solve A**T * X = B.
+*
+* Solve U**T *X = B, overwriting B with X.
+*
+ CALL DTRSM( 'Left', 'Upper', 'Transpose', 'Non-unit', N, NRHS,
+ $ ONE, A, LDA, B, LDB )
+*
+* Solve L**T *X = B, overwriting B with X.
+*
+ CALL DTRSM( 'Left', 'Lower', 'Transpose', 'Unit', N, NRHS, ONE,
+ $ A, LDA, B, LDB )
+*
+* Apply row interchanges to the solution vectors.
+*
+ CALL DLASWP( NRHS, B, LDB, 1, N, IPIV, -1 )
+ END IF
+*
+ RETURN
+*
+* End of DGETRS
+*
+ END
diff --git a/lib/linalg/dladiv.f b/lib/linalg/dladiv.f
new file mode 100644
index 0000000000000000000000000000000000000000..306a6b0020e39a5dd94b0045cc85ba15b33a678e
--- /dev/null
+++ b/lib/linalg/dladiv.f
@@ -0,0 +1,128 @@
+*> \brief \b DLADIV performs complex division in real arithmetic, avoiding unnecessary overflow.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DLADIV + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dladiv.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dladiv.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dladiv.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE DLADIV( A, B, C, D, P, Q )
+*
+* .. Scalar Arguments ..
+* DOUBLE PRECISION A, B, C, D, P, Q
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DLADIV performs complex division in real arithmetic
+*>
+*> a + i*b
+*> p + i*q = ---------
+*> c + i*d
+*>
+*> The algorithm is due to Robert L. Smith and can be found
+*> in D. Knuth, The art of Computer Programming, Vol.2, p.195
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] A
+*> \verbatim
+*> A is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] B
+*> \verbatim
+*> B is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] C
+*> \verbatim
+*> C is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] D
+*> \verbatim
+*> D is DOUBLE PRECISION
+*> The scalars a, b, c, and d in the above expression.
+*> \endverbatim
+*>
+*> \param[out] P
+*> \verbatim
+*> P is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[out] Q
+*> \verbatim
+*> Q is DOUBLE PRECISION
+*> The scalars p and q in the above expression.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup auxOTHERauxiliary
+*
+* =====================================================================
+ SUBROUTINE DLADIV( A, B, C, D, P, Q )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ DOUBLE PRECISION A, B, C, D, P, Q
+* ..
+*
+* =====================================================================
+*
+* .. Local Scalars ..
+ DOUBLE PRECISION E, F
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC ABS
+* ..
+* .. Executable Statements ..
+*
+ IF( ABS( D ).LT.ABS( C ) ) THEN
+ E = D / C
+ F = C + D*E
+ P = ( A+B*E ) / F
+ Q = ( B-A*E ) / F
+ ELSE
+ E = C / D
+ F = D + C*E
+ P = ( B+A*E ) / F
+ Q = ( -A+B*E ) / F
+ END IF
+*
+ RETURN
+*
+* End of DLADIV
+*
+ END
diff --git a/lib/linalg/dlapy3.f b/lib/linalg/dlapy3.f
new file mode 100644
index 0000000000000000000000000000000000000000..23feecc4478a3ed002b7bdd5ec5c4c00c98603f6
--- /dev/null
+++ b/lib/linalg/dlapy3.f
@@ -0,0 +1,111 @@
+*> \brief \b DLAPY3 returns sqrt(x2+y2+z2).
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DLAPY3 + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dlapy3.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dlapy3.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dlapy3.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* DOUBLE PRECISION FUNCTION DLAPY3( X, Y, Z )
+*
+* .. Scalar Arguments ..
+* DOUBLE PRECISION X, Y, Z
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DLAPY3 returns sqrt(x**2+y**2+z**2), taking care not to cause
+*> unnecessary overflow.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] X
+*> \verbatim
+*> X is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] Y
+*> \verbatim
+*> Y is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] Z
+*> \verbatim
+*> Z is DOUBLE PRECISION
+*> X, Y and Z specify the values x, y and z.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup auxOTHERauxiliary
+*
+* =====================================================================
+ DOUBLE PRECISION FUNCTION DLAPY3( X, Y, Z )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ DOUBLE PRECISION X, Y, Z
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ZERO
+ PARAMETER ( ZERO = 0.0D0 )
+* ..
+* .. Local Scalars ..
+ DOUBLE PRECISION W, XABS, YABS, ZABS
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC ABS, MAX, SQRT
+* ..
+* .. Executable Statements ..
+*
+ XABS = ABS( X )
+ YABS = ABS( Y )
+ ZABS = ABS( Z )
+ W = MAX( XABS, YABS, ZABS )
+ IF( W.EQ.ZERO ) THEN
+* W can be zero for max(0,nan,0)
+* adding all three entries together will make sure
+* NaN will not disappear.
+ DLAPY3 = XABS + YABS + ZABS
+ ELSE
+ DLAPY3 = W*SQRT( ( XABS / W )**2+( YABS / W )**2+
+ $ ( ZABS / W )**2 )
+ END IF
+ RETURN
+*
+* End of DLAPY3
+*
+ END
diff --git a/lib/linalg/dorg2l.f b/lib/linalg/dorg2l.f
new file mode 100644
index 0000000000000000000000000000000000000000..b95fa50fc52e0b4da682052cd46e400b6ad2bcee
--- /dev/null
+++ b/lib/linalg/dorg2l.f
@@ -0,0 +1,198 @@
+*> \brief \b DORG2L generates all or part of the orthogonal matrix Q from a QL factorization determined by sgeqlf (unblocked algorithm).
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DORG2L + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dorg2l.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dorg2l.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dorg2l.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE DORG2L( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+* .. Scalar Arguments ..
+* INTEGER INFO, K, LDA, M, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DORG2L generates an m by n real matrix Q with orthonormal columns,
+*> which is defined as the last n columns of a product of k elementary
+*> reflectors of order m
+*>
+*> Q = H(k) . . . H(2) H(1)
+*>
+*> as returned by DGEQLF.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> The number of elementary reflectors whose product defines the
+*> matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is DOUBLE PRECISION array, dimension (LDA,N)
+*> On entry, the (n-k+i)-th column must contain the vector which
+*> defines the elementary reflector H(i), for i = 1,2,...,k, as
+*> returned by DGEQLF in the last k columns of its array
+*> argument A.
+*> On exit, the m by n matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is DOUBLE PRECISION array, dimension (K)
+*> TAU(i) must contain the scalar factor of the elementary
+*> reflector H(i), as returned by DGEQLF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is DOUBLE PRECISION array, dimension (N)
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup doubleOTHERcomputational
+*
+* =====================================================================
+ SUBROUTINE DORG2L( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ INTEGER INFO, K, LDA, M, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ONE, ZERO
+ PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 )
+* ..
+* .. Local Scalars ..
+ INTEGER I, II, J, L
+* ..
+* .. External Subroutines ..
+ EXTERNAL DLARF, DSCAL, XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX
+* ..
+* .. Executable Statements ..
+*
+* Test the input arguments
+*
+ INFO = 0
+ IF( M.LT.0 ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+ INFO = -2
+ ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+ INFO = -3
+ ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+ INFO = -5
+ END IF
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'DORG2L', -INFO )
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.LE.0 )
+ $ RETURN
+*
+* Initialise columns 1:n-k to columns of the unit matrix
+*
+ DO 20 J = 1, N - K
+ DO 10 L = 1, M
+ A( L, J ) = ZERO
+ 10 CONTINUE
+ A( M-N+J, J ) = ONE
+ 20 CONTINUE
+*
+ DO 40 I = 1, K
+ II = N - K + I
+*
+* Apply H(i) to A(1:m-k+i,1:n-k+i) from the left
+*
+ A( M-N+II, II ) = ONE
+ CALL DLARF( 'Left', M-N+II, II-1, A( 1, II ), 1, TAU( I ), A,
+ $ LDA, WORK )
+ CALL DSCAL( M-N+II-1, -TAU( I ), A( 1, II ), 1 )
+ A( M-N+II, II ) = ONE - TAU( I )
+*
+* Set A(m-k+i+1:m,n-k+i) to zero
+*
+ DO 30 L = M - N + II + 1, M
+ A( L, II ) = ZERO
+ 30 CONTINUE
+ 40 CONTINUE
+ RETURN
+*
+* End of DORG2L
+*
+ END
diff --git a/lib/linalg/dorgql.f b/lib/linalg/dorgql.f
new file mode 100644
index 0000000000000000000000000000000000000000..ca4698d799dbb9ef7568a696210891aaece4ad10
--- /dev/null
+++ b/lib/linalg/dorgql.f
@@ -0,0 +1,296 @@
+*> \brief \b DORGQL
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DORGQL + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dorgql.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dorgql.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dorgql.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE DORGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+*
+* .. Scalar Arguments ..
+* INTEGER INFO, K, LDA, LWORK, M, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DORGQL generates an M-by-N real matrix Q with orthonormal columns,
+*> which is defined as the last N columns of a product of K elementary
+*> reflectors of order M
+*>
+*> Q = H(k) . . . H(2) H(1)
+*>
+*> as returned by DGEQLF.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> The number of elementary reflectors whose product defines the
+*> matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is DOUBLE PRECISION array, dimension (LDA,N)
+*> On entry, the (n-k+i)-th column must contain the vector which
+*> defines the elementary reflector H(i), for i = 1,2,...,k, as
+*> returned by DGEQLF in the last k columns of its array
+*> argument A.
+*> On exit, the M-by-N matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is DOUBLE PRECISION array, dimension (K)
+*> TAU(i) must contain the scalar factor of the elementary
+*> reflector H(i), as returned by DGEQLF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
+*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*> LWORK is INTEGER
+*> The dimension of the array WORK. LWORK >= max(1,N).
+*> For optimum performance LWORK >= N*NB, where NB is the
+*> optimal blocksize.
+*>
+*> If LWORK = -1, then a workspace query is assumed; the routine
+*> only calculates the optimal size of the WORK array, returns
+*> this value as the first entry of the WORK array, and no error
+*> message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup doubleOTHERcomputational
+*
+* =====================================================================
+ SUBROUTINE DORGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ INTEGER INFO, K, LDA, LWORK, M, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ZERO
+ PARAMETER ( ZERO = 0.0D+0 )
+* ..
+* .. Local Scalars ..
+ LOGICAL LQUERY
+ INTEGER I, IB, IINFO, IWS, J, KK, L, LDWORK, LWKOPT,
+ $ NB, NBMIN, NX
+* ..
+* .. External Subroutines ..
+ EXTERNAL DLARFB, DLARFT, DORG2L, XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX, MIN
+* ..
+* .. External Functions ..
+ INTEGER ILAENV
+ EXTERNAL ILAENV
+* ..
+* .. Executable Statements ..
+*
+* Test the input arguments
+*
+ INFO = 0
+ LQUERY = ( LWORK.EQ.-1 )
+ IF( M.LT.0 ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+ INFO = -2
+ ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+ INFO = -3
+ ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+ INFO = -5
+ END IF
+*
+ IF( INFO.EQ.0 ) THEN
+ IF( N.EQ.0 ) THEN
+ LWKOPT = 1
+ ELSE
+ NB = ILAENV( 1, 'DORGQL', ' ', M, N, K, -1 )
+ LWKOPT = N*NB
+ END IF
+ WORK( 1 ) = LWKOPT
+*
+ IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN
+ INFO = -8
+ END IF
+ END IF
+*
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'DORGQL', -INFO )
+ RETURN
+ ELSE IF( LQUERY ) THEN
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.LE.0 ) THEN
+ RETURN
+ END IF
+*
+ NBMIN = 2
+ NX = 0
+ IWS = N
+ IF( NB.GT.1 .AND. NB.LT.K ) THEN
+*
+* Determine when to cross over from blocked to unblocked code.
+*
+ NX = MAX( 0, ILAENV( 3, 'DORGQL', ' ', M, N, K, -1 ) )
+ IF( NX.LT.K ) THEN
+*
+* Determine if workspace is large enough for blocked code.
+*
+ LDWORK = N
+ IWS = LDWORK*NB
+ IF( LWORK.LT.IWS ) THEN
+*
+* Not enough workspace to use optimal NB: reduce NB and
+* determine the minimum value of NB.
+*
+ NB = LWORK / LDWORK
+ NBMIN = MAX( 2, ILAENV( 2, 'DORGQL', ' ', M, N, K, -1 ) )
+ END IF
+ END IF
+ END IF
+*
+ IF( NB.GE.NBMIN .AND. NB.LT.K .AND. NX.LT.K ) THEN
+*
+* Use blocked code after the first block.
+* The last kk columns are handled by the block method.
+*
+ KK = MIN( K, ( ( K-NX+NB-1 ) / NB )*NB )
+*
+* Set A(m-kk+1:m,1:n-kk) to zero.
+*
+ DO 20 J = 1, N - KK
+ DO 10 I = M - KK + 1, M
+ A( I, J ) = ZERO
+ 10 CONTINUE
+ 20 CONTINUE
+ ELSE
+ KK = 0
+ END IF
+*
+* Use unblocked code for the first or only block.
+*
+ CALL DORG2L( M-KK, N-KK, K-KK, A, LDA, TAU, WORK, IINFO )
+*
+ IF( KK.GT.0 ) THEN
+*
+* Use blocked code
+*
+ DO 50 I = K - KK + 1, K, NB
+ IB = MIN( NB, K-I+1 )
+ IF( N-K+I.GT.1 ) THEN
+*
+* Form the triangular factor of the block reflector
+* H = H(i+ib-1) . . . H(i+1) H(i)
+*
+ CALL DLARFT( 'Backward', 'Columnwise', M-K+I+IB-1, IB,
+ $ A( 1, N-K+I ), LDA, TAU( I ), WORK, LDWORK )
+*
+* Apply H to A(1:m-k+i+ib-1,1:n-k+i-1) from the left
+*
+ CALL DLARFB( 'Left', 'No transpose', 'Backward',
+ $ 'Columnwise', M-K+I+IB-1, N-K+I-1, IB,
+ $ A( 1, N-K+I ), LDA, WORK, LDWORK, A, LDA,
+ $ WORK( IB+1 ), LDWORK )
+ END IF
+*
+* Apply H to rows 1:m-k+i+ib-1 of current block
+*
+ CALL DORG2L( M-K+I+IB-1, IB, IB, A( 1, N-K+I ), LDA,
+ $ TAU( I ), WORK, IINFO )
+*
+* Set rows m-k+i+ib:m of current block to zero
+*
+ DO 40 J = N - K + I, N - K + I + IB - 1
+ DO 30 L = M - K + I + IB, M
+ A( L, J ) = ZERO
+ 30 CONTINUE
+ 40 CONTINUE
+ 50 CONTINUE
+ END IF
+*
+ WORK( 1 ) = IWS
+ RETURN
+*
+* End of DORGQL
+*
+ END
diff --git a/lib/linalg/dorgtr.f b/lib/linalg/dorgtr.f
new file mode 100644
index 0000000000000000000000000000000000000000..06a7b6cc1cdc5bd335ce9e50777a006ebfab3c06
--- /dev/null
+++ b/lib/linalg/dorgtr.f
@@ -0,0 +1,255 @@
+*> \brief \b DORGTR
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DORGTR + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dorgtr.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dorgtr.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dorgtr.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE DORGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
+*
+* .. Scalar Arguments ..
+* CHARACTER UPLO
+* INTEGER INFO, LDA, LWORK, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DORGTR generates a real orthogonal matrix Q which is defined as the
+*> product of n-1 elementary reflectors of order N, as returned by
+*> DSYTRD:
+*>
+*> if UPLO = 'U', Q = H(n-1) . . . H(2) H(1),
+*>
+*> if UPLO = 'L', Q = H(1) H(2) . . . H(n-1).
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> = 'U': Upper triangle of A contains elementary reflectors
+*> from DSYTRD;
+*> = 'L': Lower triangle of A contains elementary reflectors
+*> from DSYTRD.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrix Q. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is DOUBLE PRECISION array, dimension (LDA,N)
+*> On entry, the vectors which define the elementary reflectors,
+*> as returned by DSYTRD.
+*> On exit, the N-by-N orthogonal matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is DOUBLE PRECISION array, dimension (N-1)
+*> TAU(i) must contain the scalar factor of the elementary
+*> reflector H(i), as returned by DSYTRD.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
+*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*> LWORK is INTEGER
+*> The dimension of the array WORK. LWORK >= max(1,N-1).
+*> For optimum performance LWORK >= (N-1)*NB, where NB is
+*> the optimal blocksize.
+*>
+*> If LWORK = -1, then a workspace query is assumed; the routine
+*> only calculates the optimal size of the WORK array, returns
+*> this value as the first entry of the WORK array, and no error
+*> message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup doubleOTHERcomputational
+*
+* =====================================================================
+ SUBROUTINE DORGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ CHARACTER UPLO
+ INTEGER INFO, LDA, LWORK, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ZERO, ONE
+ PARAMETER ( ZERO = 0.0D+0, ONE = 1.0D+0 )
+* ..
+* .. Local Scalars ..
+ LOGICAL LQUERY, UPPER
+ INTEGER I, IINFO, J, LWKOPT, NB
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ INTEGER ILAENV
+ EXTERNAL LSAME, ILAENV
+* ..
+* .. External Subroutines ..
+ EXTERNAL DORGQL, DORGQR, XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX
+* ..
+* .. Executable Statements ..
+*
+* Test the input arguments
+*
+ INFO = 0
+ LQUERY = ( LWORK.EQ.-1 )
+ UPPER = LSAME( UPLO, 'U' )
+ IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 ) THEN
+ INFO = -2
+ ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+ INFO = -4
+ ELSE IF( LWORK.LT.MAX( 1, N-1 ) .AND. .NOT.LQUERY ) THEN
+ INFO = -7
+ END IF
+*
+ IF( INFO.EQ.0 ) THEN
+ IF( UPPER ) THEN
+ NB = ILAENV( 1, 'DORGQL', ' ', N-1, N-1, N-1, -1 )
+ ELSE
+ NB = ILAENV( 1, 'DORGQR', ' ', N-1, N-1, N-1, -1 )
+ END IF
+ LWKOPT = MAX( 1, N-1 )*NB
+ WORK( 1 ) = LWKOPT
+ END IF
+*
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'DORGTR', -INFO )
+ RETURN
+ ELSE IF( LQUERY ) THEN
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.EQ.0 ) THEN
+ WORK( 1 ) = 1
+ RETURN
+ END IF
+*
+ IF( UPPER ) THEN
+*
+* Q was determined by a call to DSYTRD with UPLO = 'U'
+*
+* Shift the vectors which define the elementary reflectors one
+* column to the left, and set the last row and column of Q to
+* those of the unit matrix
+*
+ DO 20 J = 1, N - 1
+ DO 10 I = 1, J - 1
+ A( I, J ) = A( I, J+1 )
+ 10 CONTINUE
+ A( N, J ) = ZERO
+ 20 CONTINUE
+ DO 30 I = 1, N - 1
+ A( I, N ) = ZERO
+ 30 CONTINUE
+ A( N, N ) = ONE
+*
+* Generate Q(1:n-1,1:n-1)
+*
+ CALL DORGQL( N-1, N-1, N-1, A, LDA, TAU, WORK, LWORK, IINFO )
+*
+ ELSE
+*
+* Q was determined by a call to DSYTRD with UPLO = 'L'.
+*
+* Shift the vectors which define the elementary reflectors one
+* column to the right, and set the first row and column of Q to
+* those of the unit matrix
+*
+ DO 50 J = N, 2, -1
+ A( 1, J ) = ZERO
+ DO 40 I = J + 1, N
+ A( I, J ) = A( I, J-1 )
+ 40 CONTINUE
+ 50 CONTINUE
+ A( 1, 1 ) = ONE
+ DO 60 I = 2, N
+ A( I, 1 ) = ZERO
+ 60 CONTINUE
+ IF( N.GT.1 ) THEN
+*
+* Generate Q(2:n,2:n)
+*
+ CALL DORGQR( N-1, N-1, N-1, A( 2, 2 ), LDA, TAU, WORK,
+ $ LWORK, IINFO )
+ END IF
+ END IF
+ WORK( 1 ) = LWKOPT
+ RETURN
+*
+* End of DORGTR
+*
+ END
diff --git a/lib/linalg/dsyev.f b/lib/linalg/dsyev.f
new file mode 100644
index 0000000000000000000000000000000000000000..64b39ed84783e6eaa8df5220437c433ad3153afe
--- /dev/null
+++ b/lib/linalg/dsyev.f
@@ -0,0 +1,286 @@
+*> \brief <b> DSYEV computes the eigenvalues and, optionally, the left and/or right eigenvectors for SY matrices</b>
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DSYEV + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dsyev.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dsyev.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dsyev.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
+*
+* .. Scalar Arguments ..
+* CHARACTER JOBZ, UPLO
+* INTEGER INFO, LDA, LWORK, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION A( LDA, * ), W( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DSYEV computes all eigenvalues and, optionally, eigenvectors of a
+*> real symmetric matrix A.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] JOBZ
+*> \verbatim
+*> JOBZ is CHARACTER*1
+*> = 'N': Compute eigenvalues only;
+*> = 'V': Compute eigenvalues and eigenvectors.
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> = 'U': Upper triangle of A is stored;
+*> = 'L': Lower triangle of A is stored.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrix A. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is DOUBLE PRECISION array, dimension (LDA, N)
+*> On entry, the symmetric matrix A. If UPLO = 'U', the
+*> leading N-by-N upper triangular part of A contains the
+*> upper triangular part of the matrix A. If UPLO = 'L',
+*> the leading N-by-N lower triangular part of A contains
+*> the lower triangular part of the matrix A.
+*> On exit, if JOBZ = 'V', then if INFO = 0, A contains the
+*> orthonormal eigenvectors of the matrix A.
+*> If JOBZ = 'N', then on exit the lower triangle (if UPLO='L')
+*> or the upper triangle (if UPLO='U') of A, including the
+*> diagonal, is destroyed.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*> W is DOUBLE PRECISION array, dimension (N)
+*> If INFO = 0, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
+*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*> LWORK is INTEGER
+*> The length of the array WORK. LWORK >= max(1,3*N-1).
+*> For optimal efficiency, LWORK >= (NB+2)*N,
+*> where NB is the blocksize for DSYTRD returned by ILAENV.
+*>
+*> If LWORK = -1, then a workspace query is assumed; the routine
+*> only calculates the optimal size of the WORK array, returns
+*> this value as the first entry of the WORK array, and no error
+*> message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument had an illegal value
+*> > 0: if INFO = i, the algorithm failed to converge; i
+*> off-diagonal elements of an intermediate tridiagonal
+*> form did not converge to zero.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup doubleSYeigen
+*
+* =====================================================================
+ SUBROUTINE DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
+*
+* -- LAPACK driver routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ CHARACTER JOBZ, UPLO
+ INTEGER INFO, LDA, LWORK, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION A( LDA, * ), W( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ZERO, ONE
+ PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 )
+* ..
+* .. Local Scalars ..
+ LOGICAL LOWER, LQUERY, WANTZ
+ INTEGER IINFO, IMAX, INDE, INDTAU, INDWRK, ISCALE,
+ $ LLWORK, LWKOPT, NB
+ DOUBLE PRECISION ANRM, BIGNUM, EPS, RMAX, RMIN, SAFMIN, SIGMA,
+ $ SMLNUM
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ INTEGER ILAENV
+ DOUBLE PRECISION DLAMCH, DLANSY
+ EXTERNAL LSAME, ILAENV, DLAMCH, DLANSY
+* ..
+* .. External Subroutines ..
+ EXTERNAL DLASCL, DORGTR, DSCAL, DSTEQR, DSTERF, DSYTRD,
+ $ XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX, SQRT
+* ..
+* .. Executable Statements ..
+*
+* Test the input parameters.
+*
+ WANTZ = LSAME( JOBZ, 'V' )
+ LOWER = LSAME( UPLO, 'L' )
+ LQUERY = ( LWORK.EQ.-1 )
+*
+ INFO = 0
+ IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN
+ INFO = -1
+ ELSE IF( .NOT.( LOWER .OR. LSAME( UPLO, 'U' ) ) ) THEN
+ INFO = -2
+ ELSE IF( N.LT.0 ) THEN
+ INFO = -3
+ ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+ INFO = -5
+ END IF
+*
+ IF( INFO.EQ.0 ) THEN
+ NB = ILAENV( 1, 'DSYTRD', UPLO, N, -1, -1, -1 )
+ LWKOPT = MAX( 1, ( NB+2 )*N )
+ WORK( 1 ) = LWKOPT
+*
+ IF( LWORK.LT.MAX( 1, 3*N-1 ) .AND. .NOT.LQUERY )
+ $ INFO = -8
+ END IF
+*
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'DSYEV ', -INFO )
+ RETURN
+ ELSE IF( LQUERY ) THEN
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.EQ.0 ) THEN
+ RETURN
+ END IF
+*
+ IF( N.EQ.1 ) THEN
+ W( 1 ) = A( 1, 1 )
+ WORK( 1 ) = 2
+ IF( WANTZ )
+ $ A( 1, 1 ) = ONE
+ RETURN
+ END IF
+*
+* Get machine constants.
+*
+ SAFMIN = DLAMCH( 'Safe minimum' )
+ EPS = DLAMCH( 'Precision' )
+ SMLNUM = SAFMIN / EPS
+ BIGNUM = ONE / SMLNUM
+ RMIN = SQRT( SMLNUM )
+ RMAX = SQRT( BIGNUM )
+*
+* Scale matrix to allowable range, if necessary.
+*
+ ANRM = DLANSY( 'M', UPLO, N, A, LDA, WORK )
+ ISCALE = 0
+ IF( ANRM.GT.ZERO .AND. ANRM.LT.RMIN ) THEN
+ ISCALE = 1
+ SIGMA = RMIN / ANRM
+ ELSE IF( ANRM.GT.RMAX ) THEN
+ ISCALE = 1
+ SIGMA = RMAX / ANRM
+ END IF
+ IF( ISCALE.EQ.1 )
+ $ CALL DLASCL( UPLO, 0, 0, ONE, SIGMA, N, N, A, LDA, INFO )
+*
+* Call DSYTRD to reduce symmetric matrix to tridiagonal form.
+*
+ INDE = 1
+ INDTAU = INDE + N
+ INDWRK = INDTAU + N
+ LLWORK = LWORK - INDWRK + 1
+ CALL DSYTRD( UPLO, N, A, LDA, W, WORK( INDE ), WORK( INDTAU ),
+ $ WORK( INDWRK ), LLWORK, IINFO )
+*
+* For eigenvalues only, call DSTERF. For eigenvectors, first call
+* DORGTR to generate the orthogonal matrix, then call DSTEQR.
+*
+ IF( .NOT.WANTZ ) THEN
+ CALL DSTERF( N, W, WORK( INDE ), INFO )
+ ELSE
+ CALL DORGTR( UPLO, N, A, LDA, WORK( INDTAU ), WORK( INDWRK ),
+ $ LLWORK, IINFO )
+ CALL DSTEQR( JOBZ, N, W, WORK( INDE ), A, LDA, WORK( INDTAU ),
+ $ INFO )
+ END IF
+*
+* If matrix was scaled, then rescale eigenvalues appropriately.
+*
+ IF( ISCALE.EQ.1 ) THEN
+ IF( INFO.EQ.0 ) THEN
+ IMAX = N
+ ELSE
+ IMAX = INFO - 1
+ END IF
+ CALL DSCAL( IMAX, ONE / SIGMA, W, 1 )
+ END IF
+*
+* Set WORK(1) to optimal workspace size.
+*
+ WORK( 1 ) = LWKOPT
+*
+ RETURN
+*
+* End of DSYEV
+*
+ END
diff --git a/lib/linalg/dsygv.f b/lib/linalg/dsygv.f
new file mode 100644
index 0000000000000000000000000000000000000000..e55631851869147a167a53aeeda1f72247794f1a
--- /dev/null
+++ b/lib/linalg/dsygv.f
@@ -0,0 +1,314 @@
+*> \brief \b DSYGST
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download DSYGV + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/dsygv.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/dsygv.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/dsygv.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE DSYGV( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,
+* LWORK, INFO )
+*
+* .. Scalar Arguments ..
+* CHARACTER JOBZ, UPLO
+* INTEGER INFO, ITYPE, LDA, LDB, LWORK, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION A( LDA, * ), B( LDB, * ), W( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DSYGV computes all the eigenvalues, and optionally, the eigenvectors
+*> of a real generalized symmetric-definite eigenproblem, of the form
+*> A*x=(lambda)*B*x, A*Bx=(lambda)*x, or B*A*x=(lambda)*x.
+*> Here A and B are assumed to be symmetric and B is also
+*> positive definite.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] ITYPE
+*> \verbatim
+*> ITYPE is INTEGER
+*> Specifies the problem type to be solved:
+*> = 1: A*x = (lambda)*B*x
+*> = 2: A*B*x = (lambda)*x
+*> = 3: B*A*x = (lambda)*x
+*> \endverbatim
+*>
+*> \param[in] JOBZ
+*> \verbatim
+*> JOBZ is CHARACTER*1
+*> = 'N': Compute eigenvalues only;
+*> = 'V': Compute eigenvalues and eigenvectors.
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> = 'U': Upper triangles of A and B are stored;
+*> = 'L': Lower triangles of A and B are stored.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrices A and B. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is DOUBLE PRECISION array, dimension (LDA, N)
+*> On entry, the symmetric matrix A. If UPLO = 'U', the
+*> leading N-by-N upper triangular part of A contains the
+*> upper triangular part of the matrix A. If UPLO = 'L',
+*> the leading N-by-N lower triangular part of A contains
+*> the lower triangular part of the matrix A.
+*>
+*> On exit, if JOBZ = 'V', then if INFO = 0, A contains the
+*> matrix Z of eigenvectors. The eigenvectors are normalized
+*> as follows:
+*> if ITYPE = 1 or 2, Z**T*B*Z = I;
+*> if ITYPE = 3, Z**T*inv(B)*Z = I.
+*> If JOBZ = 'N', then on exit the upper triangle (if UPLO='U')
+*> or the lower triangle (if UPLO='L') of A, including the
+*> diagonal, is destroyed.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[in,out] B
+*> \verbatim
+*> B is DOUBLE PRECISION array, dimension (LDB, N)
+*> On entry, the symmetric positive definite matrix B.
+*> If UPLO = 'U', the leading N-by-N upper triangular part of B
+*> contains the upper triangular part of the matrix B.
+*> If UPLO = 'L', the leading N-by-N lower triangular part of B
+*> contains the lower triangular part of the matrix B.
+*>
+*> On exit, if INFO <= N, the part of B containing the matrix is
+*> overwritten by the triangular factor U or L from the Cholesky
+*> factorization B = U**T*U or B = L*L**T.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*> LDB is INTEGER
+*> The leading dimension of the array B. LDB >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*> W is DOUBLE PRECISION array, dimension (N)
+*> If INFO = 0, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK))
+*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*> LWORK is INTEGER
+*> The length of the array WORK. LWORK >= max(1,3*N-1).
+*> For optimal efficiency, LWORK >= (NB+2)*N,
+*> where NB is the blocksize for DSYTRD returned by ILAENV.
+*>
+*> If LWORK = -1, then a workspace query is assumed; the routine
+*> only calculates the optimal size of the WORK array, returns
+*> this value as the first entry of the WORK array, and no error
+*> message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument had an illegal value
+*> > 0: DPOTRF or DSYEV returned an error code:
+*> <= N: if INFO = i, DSYEV failed to converge;
+*> i off-diagonal elements of an intermediate
+*> tridiagonal form did not converge to zero;
+*> > N: if INFO = N + i, for 1 <= i <= N, then the leading
+*> minor of order i of B is not positive definite.
+*> The factorization of B could not be completed and
+*> no eigenvalues or eigenvectors were computed.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup doubleSYeigen
+*
+* =====================================================================
+ SUBROUTINE DSYGV( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,
+ $ LWORK, INFO )
+*
+* -- LAPACK driver routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ CHARACTER JOBZ, UPLO
+ INTEGER INFO, ITYPE, LDA, LDB, LWORK, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION A( LDA, * ), B( LDB, * ), W( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ONE
+ PARAMETER ( ONE = 1.0D+0 )
+* ..
+* .. Local Scalars ..
+ LOGICAL LQUERY, UPPER, WANTZ
+ CHARACTER TRANS
+ INTEGER LWKMIN, LWKOPT, NB, NEIG
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ INTEGER ILAENV
+ EXTERNAL LSAME, ILAENV
+* ..
+* .. External Subroutines ..
+ EXTERNAL DPOTRF, DSYEV, DSYGST, DTRMM, DTRSM, XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX
+* ..
+* .. Executable Statements ..
+*
+* Test the input parameters.
+*
+ WANTZ = LSAME( JOBZ, 'V' )
+ UPPER = LSAME( UPLO, 'U' )
+ LQUERY = ( LWORK.EQ.-1 )
+*
+ INFO = 0
+ IF( ITYPE.LT.1 .OR. ITYPE.GT.3 ) THEN
+ INFO = -1
+ ELSE IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN
+ INFO = -2
+ ELSE IF( .NOT.( UPPER .OR. LSAME( UPLO, 'L' ) ) ) THEN
+ INFO = -3
+ ELSE IF( N.LT.0 ) THEN
+ INFO = -4
+ ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+ INFO = -6
+ ELSE IF( LDB.LT.MAX( 1, N ) ) THEN
+ INFO = -8
+ END IF
+*
+ IF( INFO.EQ.0 ) THEN
+ LWKMIN = MAX( 1, 3*N - 1 )
+ NB = ILAENV( 1, 'DSYTRD', UPLO, N, -1, -1, -1 )
+ LWKOPT = MAX( LWKMIN, ( NB + 2 )*N )
+ WORK( 1 ) = LWKOPT
+*
+ IF( LWORK.LT.LWKMIN .AND. .NOT.LQUERY ) THEN
+ INFO = -11
+ END IF
+ END IF
+*
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'DSYGV ', -INFO )
+ RETURN
+ ELSE IF( LQUERY ) THEN
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.EQ.0 )
+ $ RETURN
+*
+* Form a Cholesky factorization of B.
+*
+ CALL DPOTRF( UPLO, N, B, LDB, INFO )
+ IF( INFO.NE.0 ) THEN
+ INFO = N + INFO
+ RETURN
+ END IF
+*
+* Transform problem to standard eigenvalue problem and solve.
+*
+ CALL DSYGST( ITYPE, UPLO, N, A, LDA, B, LDB, INFO )
+ CALL DSYEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
+*
+ IF( WANTZ ) THEN
+*
+* Backtransform eigenvectors to the original problem.
+*
+ NEIG = N
+ IF( INFO.GT.0 )
+ $ NEIG = INFO - 1
+ IF( ITYPE.EQ.1 .OR. ITYPE.EQ.2 ) THEN
+*
+* For A*x=(lambda)*B*x and A*B*x=(lambda)*x;
+* backtransform eigenvectors: x = inv(L)**T*y or inv(U)*y
+*
+ IF( UPPER ) THEN
+ TRANS = 'N'
+ ELSE
+ TRANS = 'T'
+ END IF
+*
+ CALL DTRSM( 'Left', UPLO, TRANS, 'Non-unit', N, NEIG, ONE,
+ $ B, LDB, A, LDA )
+*
+ ELSE IF( ITYPE.EQ.3 ) THEN
+*
+* For B*A*x=(lambda)*x;
+* backtransform eigenvectors: x = L*y or U**T*y
+*
+ IF( UPPER ) THEN
+ TRANS = 'T'
+ ELSE
+ TRANS = 'N'
+ END IF
+*
+ CALL DTRMM( 'Left', UPLO, TRANS, 'Non-unit', N, NEIG, ONE,
+ $ B, LDB, A, LDA )
+ END IF
+ END IF
+*
+ WORK( 1 ) = LWKOPT
+ RETURN
+*
+* End of DSYGV
+*
+ END
diff --git a/lib/linalg/dznrm2.f b/lib/linalg/dznrm2.f
new file mode 100644
index 0000000000000000000000000000000000000000..b5713a2bfaf0b92dd3e27e8a007eb91130c2195a
--- /dev/null
+++ b/lib/linalg/dznrm2.f
@@ -0,0 +1,119 @@
+*> \brief \b DZNRM2
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* DOUBLE PRECISION FUNCTION DZNRM2(N,X,INCX)
+*
+* .. Scalar Arguments ..
+* INTEGER INCX,N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 X(*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> DZNRM2 returns the euclidean norm of a vector via the function
+*> name, so that
+*>
+*> DZNRM2 := sqrt( x**H*x )
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup double_blas_level1
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> -- This version written on 25-October-1982.
+*> Modified on 14-October-1993 to inline the call to ZLASSQ.
+*> Sven Hammarling, Nag Ltd.
+*> \endverbatim
+*>
+* =====================================================================
+ DOUBLE PRECISION FUNCTION DZNRM2(N,X,INCX)
+*
+* -- Reference BLAS level1 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ INTEGER INCX,N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 X(*)
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ONE,ZERO
+ PARAMETER (ONE=1.0D+0,ZERO=0.0D+0)
+* ..
+* .. Local Scalars ..
+ DOUBLE PRECISION NORM,SCALE,SSQ,TEMP
+ INTEGER IX
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC ABS,DBLE,DIMAG,SQRT
+* ..
+ IF (N.LT.1 .OR. INCX.LT.1) THEN
+ NORM = ZERO
+ ELSE
+ SCALE = ZERO
+ SSQ = ONE
+* The following loop is equivalent to this call to the LAPACK
+* auxiliary routine:
+* CALL ZLASSQ( N, X, INCX, SCALE, SSQ )
+*
+ DO 10 IX = 1,1 + (N-1)*INCX,INCX
+ IF (DBLE(X(IX)).NE.ZERO) THEN
+ TEMP = ABS(DBLE(X(IX)))
+ IF (SCALE.LT.TEMP) THEN
+ SSQ = ONE + SSQ* (SCALE/TEMP)**2
+ SCALE = TEMP
+ ELSE
+ SSQ = SSQ + (TEMP/SCALE)**2
+ END IF
+ END IF
+ IF (DIMAG(X(IX)).NE.ZERO) THEN
+ TEMP = ABS(DIMAG(X(IX)))
+ IF (SCALE.LT.TEMP) THEN
+ SSQ = ONE + SSQ* (SCALE/TEMP)**2
+ SCALE = TEMP
+ ELSE
+ SSQ = SSQ + (TEMP/SCALE)**2
+ END IF
+ END IF
+ 10 CONTINUE
+ NORM = SCALE*SQRT(SSQ)
+ END IF
+*
+ DZNRM2 = NORM
+ RETURN
+*
+* End of DZNRM2.
+*
+ END
diff --git a/lib/linalg/ilazlc.f b/lib/linalg/ilazlc.f
new file mode 100644
index 0000000000000000000000000000000000000000..718b277dfa6596e95fcbe37972f5af9d1fb79fb3
--- /dev/null
+++ b/lib/linalg/ilazlc.f
@@ -0,0 +1,118 @@
+*> \brief \b ILAZLC scans a matrix for its last non-zero column.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ILAZLC + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/ilazlc.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/ilazlc.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/ilazlc.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* INTEGER FUNCTION ILAZLC( M, N, A, LDA )
+*
+* .. Scalar Arguments ..
+* INTEGER M, N, LDA
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A( LDA, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ILAZLC scans A for its last non-zero column.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix A.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix A.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> The m by n matrix A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+* =====================================================================
+ INTEGER FUNCTION ILAZLC( M, N, A, LDA )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ INTEGER M, N, LDA
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A( LDA, * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ZERO
+ PARAMETER ( ZERO = (0.0D+0, 0.0D+0) )
+* ..
+* .. Local Scalars ..
+ INTEGER I
+* ..
+* .. Executable Statements ..
+*
+* Quick test for the common case where one corner is non-zero.
+ IF( N.EQ.0 ) THEN
+ ILAZLC = N
+ ELSE IF( A(1, N).NE.ZERO .OR. A(M, N).NE.ZERO ) THEN
+ ILAZLC = N
+ ELSE
+* Now scan each column from the end, returning with the first non-zero.
+ DO ILAZLC = N, 1, -1
+ DO I = 1, M
+ IF( A(I, ILAZLC).NE.ZERO ) RETURN
+ END DO
+ END DO
+ END IF
+ RETURN
+ END
diff --git a/lib/linalg/ilazlr.f b/lib/linalg/ilazlr.f
new file mode 100644
index 0000000000000000000000000000000000000000..44697214c75b0358a1568e2f46aa3d2b449f7b5c
--- /dev/null
+++ b/lib/linalg/ilazlr.f
@@ -0,0 +1,121 @@
+*> \brief \b ILAZLR scans a matrix for its last non-zero row.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ILAZLR + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/ilazlr.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/ilazlr.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/ilazlr.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* INTEGER FUNCTION ILAZLR( M, N, A, LDA )
+*
+* .. Scalar Arguments ..
+* INTEGER M, N, LDA
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A( LDA, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ILAZLR scans A for its last non-zero row.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix A.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix A.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> The m by n matrix A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+* =====================================================================
+ INTEGER FUNCTION ILAZLR( M, N, A, LDA )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ INTEGER M, N, LDA
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A( LDA, * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ZERO
+ PARAMETER ( ZERO = (0.0D+0, 0.0D+0) )
+* ..
+* .. Local Scalars ..
+ INTEGER I, J
+* ..
+* .. Executable Statements ..
+*
+* Quick test for the common case where one corner is non-zero.
+ IF( M.EQ.0 ) THEN
+ ILAZLR = M
+ ELSE IF( A(M, 1).NE.ZERO .OR. A(M, N).NE.ZERO ) THEN
+ ILAZLR = M
+ ELSE
+* Scan up each column tracking the last zero row seen.
+ ILAZLR = 0
+ DO J = 1, N
+ I=M
+ DO WHILE((A(MAX(I,1),J).EQ.ZERO).AND.(I.GE.1))
+ I=I-1
+ ENDDO
+ ILAZLR = MAX( ILAZLR, I )
+ END DO
+ END IF
+ RETURN
+ END
diff --git a/lib/linalg/zaxpy.f b/lib/linalg/zaxpy.f
new file mode 100644
index 0000000000000000000000000000000000000000..e6f5e1f6dbfe289ad666ffb6652387be9a808666
--- /dev/null
+++ b/lib/linalg/zaxpy.f
@@ -0,0 +1,102 @@
+*> \brief \b ZAXPY
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZAXPY(N,ZA,ZX,INCX,ZY,INCY)
+*
+* .. Scalar Arguments ..
+* COMPLEX*16 ZA
+* INTEGER INCX,INCY,N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 ZX(*),ZY(*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZAXPY constant times a vector plus a vector.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level1
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> jack dongarra, 3/11/78.
+*> modified 12/3/93, array(1) declarations changed to array(*)
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZAXPY(N,ZA,ZX,INCX,ZY,INCY)
+*
+* -- Reference BLAS level1 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ COMPLEX*16 ZA
+ INTEGER INCX,INCY,N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 ZX(*),ZY(*)
+* ..
+*
+* =====================================================================
+*
+* .. Local Scalars ..
+ INTEGER I,IX,IY
+* ..
+* .. External Functions ..
+ DOUBLE PRECISION DCABS1
+ EXTERNAL DCABS1
+* ..
+ IF (N.LE.0) RETURN
+ IF (DCABS1(ZA).EQ.0.0d0) RETURN
+ IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
+*
+* code for both increments equal to 1
+*
+ DO I = 1,N
+ ZY(I) = ZY(I) + ZA*ZX(I)
+ END DO
+ ELSE
+*
+* code for unequal increments or equal increments
+* not equal to 1
+*
+ IX = 1
+ IY = 1
+ IF (INCX.LT.0) IX = (-N+1)*INCX + 1
+ IF (INCY.LT.0) IY = (-N+1)*INCY + 1
+ DO I = 1,N
+ ZY(IY) = ZY(IY) + ZA*ZX(IX)
+ IX = IX + INCX
+ IY = IY + INCY
+ END DO
+ END IF
+*
+ RETURN
+ END
diff --git a/lib/linalg/zcopy.f b/lib/linalg/zcopy.f
new file mode 100644
index 0000000000000000000000000000000000000000..baeafd5c3b211b62e3dd415508e861579461fcc9
--- /dev/null
+++ b/lib/linalg/zcopy.f
@@ -0,0 +1,94 @@
+*> \brief \b ZCOPY
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZCOPY(N,ZX,INCX,ZY,INCY)
+*
+* .. Scalar Arguments ..
+* INTEGER INCX,INCY,N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 ZX(*),ZY(*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZCOPY copies a vector, x, to a vector, y.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level1
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> jack dongarra, linpack, 4/11/78.
+*> modified 12/3/93, array(1) declarations changed to array(*)
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZCOPY(N,ZX,INCX,ZY,INCY)
+*
+* -- Reference BLAS level1 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ INTEGER INCX,INCY,N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 ZX(*),ZY(*)
+* ..
+*
+* =====================================================================
+*
+* .. Local Scalars ..
+ INTEGER I,IX,IY
+* ..
+ IF (N.LE.0) RETURN
+ IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
+*
+* code for both increments equal to 1
+*
+ DO I = 1,N
+ ZY(I) = ZX(I)
+ END DO
+ ELSE
+*
+* code for unequal increments or equal increments
+* not equal to 1
+*
+ IX = 1
+ IY = 1
+ IF (INCX.LT.0) IX = (-N+1)*INCX + 1
+ IF (INCY.LT.0) IY = (-N+1)*INCY + 1
+ DO I = 1,N
+ ZY(IY) = ZX(IX)
+ IX = IX + INCX
+ IY = IY + INCY
+ END DO
+ END IF
+ RETURN
+ END
diff --git a/lib/linalg/zgemm.f b/lib/linalg/zgemm.f
new file mode 100644
index 0000000000000000000000000000000000000000..f423315508a0de2fc5ce314db47bab240da9d7fa
--- /dev/null
+++ b/lib/linalg/zgemm.f
@@ -0,0 +1,489 @@
+*> \brief \b ZGEMM
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
+*
+* .. Scalar Arguments ..
+* COMPLEX*16 ALPHA,BETA
+* INTEGER K,LDA,LDB,LDC,M,N
+* CHARACTER TRANSA,TRANSB
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZGEMM performs one of the matrix-matrix operations
+*>
+*> C := alpha*op( A )*op( B ) + beta*C,
+*>
+*> where op( X ) is one of
+*>
+*> op( X ) = X or op( X ) = X**T or op( X ) = X**H,
+*>
+*> alpha and beta are scalars, and A, B and C are matrices, with op( A )
+*> an m by k matrix, op( B ) a k by n matrix and C an m by n matrix.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] TRANSA
+*> \verbatim
+*> TRANSA is CHARACTER*1
+*> On entry, TRANSA specifies the form of op( A ) to be used in
+*> the matrix multiplication as follows:
+*>
+*> TRANSA = 'N' or 'n', op( A ) = A.
+*>
+*> TRANSA = 'T' or 't', op( A ) = A**T.
+*>
+*> TRANSA = 'C' or 'c', op( A ) = A**H.
+*> \endverbatim
+*>
+*> \param[in] TRANSB
+*> \verbatim
+*> TRANSB is CHARACTER*1
+*> On entry, TRANSB specifies the form of op( B ) to be used in
+*> the matrix multiplication as follows:
+*>
+*> TRANSB = 'N' or 'n', op( B ) = B.
+*>
+*> TRANSB = 'T' or 't', op( B ) = B**T.
+*>
+*> TRANSB = 'C' or 'c', op( B ) = B**H.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> On entry, M specifies the number of rows of the matrix
+*> op( A ) and of the matrix C. M must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> On entry, N specifies the number of columns of the matrix
+*> op( B ) and the number of columns of the matrix C. N must be
+*> at least zero.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> On entry, K specifies the number of columns of the matrix
+*> op( A ) and the number of rows of the matrix op( B ). K must
+*> be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*> ALPHA is COMPLEX*16
+*> On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*> A is COMPLEX*16 array of DIMENSION ( LDA, ka ), where ka is
+*> k when TRANSA = 'N' or 'n', and is m otherwise.
+*> Before entry with TRANSA = 'N' or 'n', the leading m by k
+*> part of the array A must contain the matrix A, otherwise
+*> the leading k by m part of the array A must contain the
+*> matrix A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> On entry, LDA specifies the first dimension of A as declared
+*> in the calling (sub) program. When TRANSA = 'N' or 'n' then
+*> LDA must be at least max( 1, m ), otherwise LDA must be at
+*> least max( 1, k ).
+*> \endverbatim
+*>
+*> \param[in] B
+*> \verbatim
+*> B is COMPLEX*16 array of DIMENSION ( LDB, kb ), where kb is
+*> n when TRANSB = 'N' or 'n', and is k otherwise.
+*> Before entry with TRANSB = 'N' or 'n', the leading k by n
+*> part of the array B must contain the matrix B, otherwise
+*> the leading n by k part of the array B must contain the
+*> matrix B.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*> LDB is INTEGER
+*> On entry, LDB specifies the first dimension of B as declared
+*> in the calling (sub) program. When TRANSB = 'N' or 'n' then
+*> LDB must be at least max( 1, k ), otherwise LDB must be at
+*> least max( 1, n ).
+*> \endverbatim
+*>
+*> \param[in] BETA
+*> \verbatim
+*> BETA is COMPLEX*16
+*> On entry, BETA specifies the scalar beta. When BETA is
+*> supplied as zero then C need not be set on input.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*> C is COMPLEX*16 array of DIMENSION ( LDC, n ).
+*> Before entry, the leading m by n part of the array C must
+*> contain the matrix C, except when beta is zero, in which
+*> case C need not be set on entry.
+*> On exit, the array C is overwritten by the m by n matrix
+*> ( alpha*op( A )*op( B ) + beta*C ).
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*> LDC is INTEGER
+*> On entry, LDC specifies the first dimension of C as declared
+*> in the calling (sub) program. LDC must be at least
+*> max( 1, m ).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level3
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> Level 3 Blas routine.
+*>
+*> -- Written on 8-February-1989.
+*> Jack Dongarra, Argonne National Laboratory.
+*> Iain Duff, AERE Harwell.
+*> Jeremy Du Croz, Numerical Algorithms Group Ltd.
+*> Sven Hammarling, Numerical Algorithms Group Ltd.
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZGEMM(TRANSA,TRANSB,M,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
+*
+* -- Reference BLAS level3 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ COMPLEX*16 ALPHA,BETA
+ INTEGER K,LDA,LDB,LDC,M,N
+ CHARACTER TRANSA,TRANSB
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
+* ..
+*
+* =====================================================================
+*
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DCONJG,MAX
+* ..
+* .. Local Scalars ..
+ COMPLEX*16 TEMP
+ INTEGER I,INFO,J,L,NCOLA,NROWA,NROWB
+ LOGICAL CONJA,CONJB,NOTA,NOTB
+* ..
+* .. Parameters ..
+ COMPLEX*16 ONE
+ PARAMETER (ONE= (1.0D+0,0.0D+0))
+ COMPLEX*16 ZERO
+ PARAMETER (ZERO= (0.0D+0,0.0D+0))
+* ..
+*
+* Set NOTA and NOTB as true if A and B respectively are not
+* conjugated or transposed, set CONJA and CONJB as true if A and
+* B respectively are to be transposed but not conjugated and set
+* NROWA, NCOLA and NROWB as the number of rows and columns of A
+* and the number of rows of B respectively.
+*
+ NOTA = LSAME(TRANSA,'N')
+ NOTB = LSAME(TRANSB,'N')
+ CONJA = LSAME(TRANSA,'C')
+ CONJB = LSAME(TRANSB,'C')
+ IF (NOTA) THEN
+ NROWA = M
+ NCOLA = K
+ ELSE
+ NROWA = K
+ NCOLA = M
+ END IF
+ IF (NOTB) THEN
+ NROWB = K
+ ELSE
+ NROWB = N
+ END IF
+*
+* Test the input parameters.
+*
+ INFO = 0
+ IF ((.NOT.NOTA) .AND. (.NOT.CONJA) .AND.
+ + (.NOT.LSAME(TRANSA,'T'))) THEN
+ INFO = 1
+ ELSE IF ((.NOT.NOTB) .AND. (.NOT.CONJB) .AND.
+ + (.NOT.LSAME(TRANSB,'T'))) THEN
+ INFO = 2
+ ELSE IF (M.LT.0) THEN
+ INFO = 3
+ ELSE IF (N.LT.0) THEN
+ INFO = 4
+ ELSE IF (K.LT.0) THEN
+ INFO = 5
+ ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
+ INFO = 8
+ ELSE IF (LDB.LT.MAX(1,NROWB)) THEN
+ INFO = 10
+ ELSE IF (LDC.LT.MAX(1,M)) THEN
+ INFO = 13
+ END IF
+ IF (INFO.NE.0) THEN
+ CALL XERBLA('ZGEMM ',INFO)
+ RETURN
+ END IF
+*
+* Quick return if possible.
+*
+ IF ((M.EQ.0) .OR. (N.EQ.0) .OR.
+ + (((ALPHA.EQ.ZERO).OR. (K.EQ.0)).AND. (BETA.EQ.ONE))) RETURN
+*
+* And when alpha.eq.zero.
+*
+ IF (ALPHA.EQ.ZERO) THEN
+ IF (BETA.EQ.ZERO) THEN
+ DO 20 J = 1,N
+ DO 10 I = 1,M
+ C(I,J) = ZERO
+ 10 CONTINUE
+ 20 CONTINUE
+ ELSE
+ DO 40 J = 1,N
+ DO 30 I = 1,M
+ C(I,J) = BETA*C(I,J)
+ 30 CONTINUE
+ 40 CONTINUE
+ END IF
+ RETURN
+ END IF
+*
+* Start the operations.
+*
+ IF (NOTB) THEN
+ IF (NOTA) THEN
+*
+* Form C := alpha*A*B + beta*C.
+*
+ DO 90 J = 1,N
+ IF (BETA.EQ.ZERO) THEN
+ DO 50 I = 1,M
+ C(I,J) = ZERO
+ 50 CONTINUE
+ ELSE IF (BETA.NE.ONE) THEN
+ DO 60 I = 1,M
+ C(I,J) = BETA*C(I,J)
+ 60 CONTINUE
+ END IF
+ DO 80 L = 1,K
+ IF (B(L,J).NE.ZERO) THEN
+ TEMP = ALPHA*B(L,J)
+ DO 70 I = 1,M
+ C(I,J) = C(I,J) + TEMP*A(I,L)
+ 70 CONTINUE
+ END IF
+ 80 CONTINUE
+ 90 CONTINUE
+ ELSE IF (CONJA) THEN
+*
+* Form C := alpha*A**H*B + beta*C.
+*
+ DO 120 J = 1,N
+ DO 110 I = 1,M
+ TEMP = ZERO
+ DO 100 L = 1,K
+ TEMP = TEMP + DCONJG(A(L,I))*B(L,J)
+ 100 CONTINUE
+ IF (BETA.EQ.ZERO) THEN
+ C(I,J) = ALPHA*TEMP
+ ELSE
+ C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+ END IF
+ 110 CONTINUE
+ 120 CONTINUE
+ ELSE
+*
+* Form C := alpha*A**T*B + beta*C
+*
+ DO 150 J = 1,N
+ DO 140 I = 1,M
+ TEMP = ZERO
+ DO 130 L = 1,K
+ TEMP = TEMP + A(L,I)*B(L,J)
+ 130 CONTINUE
+ IF (BETA.EQ.ZERO) THEN
+ C(I,J) = ALPHA*TEMP
+ ELSE
+ C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+ END IF
+ 140 CONTINUE
+ 150 CONTINUE
+ END IF
+ ELSE IF (NOTA) THEN
+ IF (CONJB) THEN
+*
+* Form C := alpha*A*B**H + beta*C.
+*
+ DO 200 J = 1,N
+ IF (BETA.EQ.ZERO) THEN
+ DO 160 I = 1,M
+ C(I,J) = ZERO
+ 160 CONTINUE
+ ELSE IF (BETA.NE.ONE) THEN
+ DO 170 I = 1,M
+ C(I,J) = BETA*C(I,J)
+ 170 CONTINUE
+ END IF
+ DO 190 L = 1,K
+ IF (B(J,L).NE.ZERO) THEN
+ TEMP = ALPHA*DCONJG(B(J,L))
+ DO 180 I = 1,M
+ C(I,J) = C(I,J) + TEMP*A(I,L)
+ 180 CONTINUE
+ END IF
+ 190 CONTINUE
+ 200 CONTINUE
+ ELSE
+*
+* Form C := alpha*A*B**T + beta*C
+*
+ DO 250 J = 1,N
+ IF (BETA.EQ.ZERO) THEN
+ DO 210 I = 1,M
+ C(I,J) = ZERO
+ 210 CONTINUE
+ ELSE IF (BETA.NE.ONE) THEN
+ DO 220 I = 1,M
+ C(I,J) = BETA*C(I,J)
+ 220 CONTINUE
+ END IF
+ DO 240 L = 1,K
+ IF (B(J,L).NE.ZERO) THEN
+ TEMP = ALPHA*B(J,L)
+ DO 230 I = 1,M
+ C(I,J) = C(I,J) + TEMP*A(I,L)
+ 230 CONTINUE
+ END IF
+ 240 CONTINUE
+ 250 CONTINUE
+ END IF
+ ELSE IF (CONJA) THEN
+ IF (CONJB) THEN
+*
+* Form C := alpha*A**H*B**H + beta*C.
+*
+ DO 280 J = 1,N
+ DO 270 I = 1,M
+ TEMP = ZERO
+ DO 260 L = 1,K
+ TEMP = TEMP + DCONJG(A(L,I))*DCONJG(B(J,L))
+ 260 CONTINUE
+ IF (BETA.EQ.ZERO) THEN
+ C(I,J) = ALPHA*TEMP
+ ELSE
+ C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+ END IF
+ 270 CONTINUE
+ 280 CONTINUE
+ ELSE
+*
+* Form C := alpha*A**H*B**T + beta*C
+*
+ DO 310 J = 1,N
+ DO 300 I = 1,M
+ TEMP = ZERO
+ DO 290 L = 1,K
+ TEMP = TEMP + DCONJG(A(L,I))*B(J,L)
+ 290 CONTINUE
+ IF (BETA.EQ.ZERO) THEN
+ C(I,J) = ALPHA*TEMP
+ ELSE
+ C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+ END IF
+ 300 CONTINUE
+ 310 CONTINUE
+ END IF
+ ELSE
+ IF (CONJB) THEN
+*
+* Form C := alpha*A**T*B**H + beta*C
+*
+ DO 340 J = 1,N
+ DO 330 I = 1,M
+ TEMP = ZERO
+ DO 320 L = 1,K
+ TEMP = TEMP + A(L,I)*DCONJG(B(J,L))
+ 320 CONTINUE
+ IF (BETA.EQ.ZERO) THEN
+ C(I,J) = ALPHA*TEMP
+ ELSE
+ C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+ END IF
+ 330 CONTINUE
+ 340 CONTINUE
+ ELSE
+*
+* Form C := alpha*A**T*B**T + beta*C
+*
+ DO 370 J = 1,N
+ DO 360 I = 1,M
+ TEMP = ZERO
+ DO 350 L = 1,K
+ TEMP = TEMP + A(L,I)*B(J,L)
+ 350 CONTINUE
+ IF (BETA.EQ.ZERO) THEN
+ C(I,J) = ALPHA*TEMP
+ ELSE
+ C(I,J) = ALPHA*TEMP + BETA*C(I,J)
+ END IF
+ 360 CONTINUE
+ 370 CONTINUE
+ END IF
+ END IF
+*
+ RETURN
+*
+* End of ZGEMM .
+*
+ END
diff --git a/lib/linalg/zgemv.f b/lib/linalg/zgemv.f
new file mode 100644
index 0000000000000000000000000000000000000000..4e174c956c9ee8cac85b1d5d765e92f838c4d777
--- /dev/null
+++ b/lib/linalg/zgemv.f
@@ -0,0 +1,354 @@
+*> \brief \b ZGEMV
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
+*
+* .. Scalar Arguments ..
+* COMPLEX*16 ALPHA,BETA
+* INTEGER INCX,INCY,LDA,M,N
+* CHARACTER TRANS
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A(LDA,*),X(*),Y(*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZGEMV performs one of the matrix-vector operations
+*>
+*> y := alpha*A*x + beta*y, or y := alpha*A**T*x + beta*y, or
+*>
+*> y := alpha*A**H*x + beta*y,
+*>
+*> where alpha and beta are scalars, x and y are vectors and A is an
+*> m by n matrix.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] TRANS
+*> \verbatim
+*> TRANS is CHARACTER*1
+*> On entry, TRANS specifies the operation to be performed as
+*> follows:
+*>
+*> TRANS = 'N' or 'n' y := alpha*A*x + beta*y.
+*>
+*> TRANS = 'T' or 't' y := alpha*A**T*x + beta*y.
+*>
+*> TRANS = 'C' or 'c' y := alpha*A**H*x + beta*y.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> On entry, M specifies the number of rows of the matrix A.
+*> M must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> On entry, N specifies the number of columns of the matrix A.
+*> N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*> ALPHA is COMPLEX*16
+*> On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*> A is COMPLEX*16 array of DIMENSION ( LDA, n ).
+*> Before entry, the leading m by n part of the array A must
+*> contain the matrix of coefficients.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> On entry, LDA specifies the first dimension of A as declared
+*> in the calling (sub) program. LDA must be at least
+*> max( 1, m ).
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*> X is COMPLEX*16 array of DIMENSION at least
+*> ( 1 + ( n - 1 )*abs( INCX ) ) when TRANS = 'N' or 'n'
+*> and at least
+*> ( 1 + ( m - 1 )*abs( INCX ) ) otherwise.
+*> Before entry, the incremented array X must contain the
+*> vector x.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*> INCX is INTEGER
+*> On entry, INCX specifies the increment for the elements of
+*> X. INCX must not be zero.
+*> \endverbatim
+*>
+*> \param[in] BETA
+*> \verbatim
+*> BETA is COMPLEX*16
+*> On entry, BETA specifies the scalar beta. When BETA is
+*> supplied as zero then Y need not be set on input.
+*> \endverbatim
+*>
+*> \param[in,out] Y
+*> \verbatim
+*> Y is COMPLEX*16 array of DIMENSION at least
+*> ( 1 + ( m - 1 )*abs( INCY ) ) when TRANS = 'N' or 'n'
+*> and at least
+*> ( 1 + ( n - 1 )*abs( INCY ) ) otherwise.
+*> Before entry with BETA non-zero, the incremented array Y
+*> must contain the vector y. On exit, Y is overwritten by the
+*> updated vector y.
+*> \endverbatim
+*>
+*> \param[in] INCY
+*> \verbatim
+*> INCY is INTEGER
+*> On entry, INCY specifies the increment for the elements of
+*> Y. INCY must not be zero.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level2
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> Level 2 Blas routine.
+*> The vector and matrix arguments are not referenced when N = 0, or M = 0
+*>
+*> -- Written on 22-October-1986.
+*> Jack Dongarra, Argonne National Lab.
+*> Jeremy Du Croz, Nag Central Office.
+*> Sven Hammarling, Nag Central Office.
+*> Richard Hanson, Sandia National Labs.
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZGEMV(TRANS,M,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
+*
+* -- Reference BLAS level2 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ COMPLEX*16 ALPHA,BETA
+ INTEGER INCX,INCY,LDA,M,N
+ CHARACTER TRANS
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A(LDA,*),X(*),Y(*)
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ONE
+ PARAMETER (ONE= (1.0D+0,0.0D+0))
+ COMPLEX*16 ZERO
+ PARAMETER (ZERO= (0.0D+0,0.0D+0))
+* ..
+* .. Local Scalars ..
+ COMPLEX*16 TEMP
+ INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY,LENX,LENY
+ LOGICAL NOCONJ
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DCONJG,MAX
+* ..
+*
+* Test the input parameters.
+*
+ INFO = 0
+ IF (.NOT.LSAME(TRANS,'N') .AND. .NOT.LSAME(TRANS,'T') .AND.
+ + .NOT.LSAME(TRANS,'C')) THEN
+ INFO = 1
+ ELSE IF (M.LT.0) THEN
+ INFO = 2
+ ELSE IF (N.LT.0) THEN
+ INFO = 3
+ ELSE IF (LDA.LT.MAX(1,M)) THEN
+ INFO = 6
+ ELSE IF (INCX.EQ.0) THEN
+ INFO = 8
+ ELSE IF (INCY.EQ.0) THEN
+ INFO = 11
+ END IF
+ IF (INFO.NE.0) THEN
+ CALL XERBLA('ZGEMV ',INFO)
+ RETURN
+ END IF
+*
+* Quick return if possible.
+*
+ IF ((M.EQ.0) .OR. (N.EQ.0) .OR.
+ + ((ALPHA.EQ.ZERO).AND. (BETA.EQ.ONE))) RETURN
+*
+ NOCONJ = LSAME(TRANS,'T')
+*
+* Set LENX and LENY, the lengths of the vectors x and y, and set
+* up the start points in X and Y.
+*
+ IF (LSAME(TRANS,'N')) THEN
+ LENX = N
+ LENY = M
+ ELSE
+ LENX = M
+ LENY = N
+ END IF
+ IF (INCX.GT.0) THEN
+ KX = 1
+ ELSE
+ KX = 1 - (LENX-1)*INCX
+ END IF
+ IF (INCY.GT.0) THEN
+ KY = 1
+ ELSE
+ KY = 1 - (LENY-1)*INCY
+ END IF
+*
+* Start the operations. In this version the elements of A are
+* accessed sequentially with one pass through A.
+*
+* First form y := beta*y.
+*
+ IF (BETA.NE.ONE) THEN
+ IF (INCY.EQ.1) THEN
+ IF (BETA.EQ.ZERO) THEN
+ DO 10 I = 1,LENY
+ Y(I) = ZERO
+ 10 CONTINUE
+ ELSE
+ DO 20 I = 1,LENY
+ Y(I) = BETA*Y(I)
+ 20 CONTINUE
+ END IF
+ ELSE
+ IY = KY
+ IF (BETA.EQ.ZERO) THEN
+ DO 30 I = 1,LENY
+ Y(IY) = ZERO
+ IY = IY + INCY
+ 30 CONTINUE
+ ELSE
+ DO 40 I = 1,LENY
+ Y(IY) = BETA*Y(IY)
+ IY = IY + INCY
+ 40 CONTINUE
+ END IF
+ END IF
+ END IF
+ IF (ALPHA.EQ.ZERO) RETURN
+ IF (LSAME(TRANS,'N')) THEN
+*
+* Form y := alpha*A*x + y.
+*
+ JX = KX
+ IF (INCY.EQ.1) THEN
+ DO 60 J = 1,N
+ IF (X(JX).NE.ZERO) THEN
+ TEMP = ALPHA*X(JX)
+ DO 50 I = 1,M
+ Y(I) = Y(I) + TEMP*A(I,J)
+ 50 CONTINUE
+ END IF
+ JX = JX + INCX
+ 60 CONTINUE
+ ELSE
+ DO 80 J = 1,N
+ IF (X(JX).NE.ZERO) THEN
+ TEMP = ALPHA*X(JX)
+ IY = KY
+ DO 70 I = 1,M
+ Y(IY) = Y(IY) + TEMP*A(I,J)
+ IY = IY + INCY
+ 70 CONTINUE
+ END IF
+ JX = JX + INCX
+ 80 CONTINUE
+ END IF
+ ELSE
+*
+* Form y := alpha*A**T*x + y or y := alpha*A**H*x + y.
+*
+ JY = KY
+ IF (INCX.EQ.1) THEN
+ DO 110 J = 1,N
+ TEMP = ZERO
+ IF (NOCONJ) THEN
+ DO 90 I = 1,M
+ TEMP = TEMP + A(I,J)*X(I)
+ 90 CONTINUE
+ ELSE
+ DO 100 I = 1,M
+ TEMP = TEMP + DCONJG(A(I,J))*X(I)
+ 100 CONTINUE
+ END IF
+ Y(JY) = Y(JY) + ALPHA*TEMP
+ JY = JY + INCY
+ 110 CONTINUE
+ ELSE
+ DO 140 J = 1,N
+ TEMP = ZERO
+ IX = KX
+ IF (NOCONJ) THEN
+ DO 120 I = 1,M
+ TEMP = TEMP + A(I,J)*X(IX)
+ IX = IX + INCX
+ 120 CONTINUE
+ ELSE
+ DO 130 I = 1,M
+ TEMP = TEMP + DCONJG(A(I,J))*X(IX)
+ IX = IX + INCX
+ 130 CONTINUE
+ END IF
+ Y(JY) = Y(JY) + ALPHA*TEMP
+ JY = JY + INCY
+ 140 CONTINUE
+ END IF
+ END IF
+*
+ RETURN
+*
+* End of ZGEMV .
+*
+ END
diff --git a/lib/linalg/zgerc.f b/lib/linalg/zgerc.f
new file mode 100644
index 0000000000000000000000000000000000000000..accfeafc053ad42c844281de2739d62148d1a602
--- /dev/null
+++ b/lib/linalg/zgerc.f
@@ -0,0 +1,227 @@
+*> \brief \b ZGERC
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZGERC(M,N,ALPHA,X,INCX,Y,INCY,A,LDA)
+*
+* .. Scalar Arguments ..
+* COMPLEX*16 ALPHA
+* INTEGER INCX,INCY,LDA,M,N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A(LDA,*),X(*),Y(*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZGERC performs the rank 1 operation
+*>
+*> A := alpha*x*y**H + A,
+*>
+*> where alpha is a scalar, x is an m element vector, y is an n element
+*> vector and A is an m by n matrix.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> On entry, M specifies the number of rows of the matrix A.
+*> M must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> On entry, N specifies the number of columns of the matrix A.
+*> N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*> ALPHA is COMPLEX*16
+*> On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*> X is COMPLEX*16 array of dimension at least
+*> ( 1 + ( m - 1 )*abs( INCX ) ).
+*> Before entry, the incremented array X must contain the m
+*> element vector x.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*> INCX is INTEGER
+*> On entry, INCX specifies the increment for the elements of
+*> X. INCX must not be zero.
+*> \endverbatim
+*>
+*> \param[in] Y
+*> \verbatim
+*> Y is COMPLEX*16 array of dimension at least
+*> ( 1 + ( n - 1 )*abs( INCY ) ).
+*> Before entry, the incremented array Y must contain the n
+*> element vector y.
+*> \endverbatim
+*>
+*> \param[in] INCY
+*> \verbatim
+*> INCY is INTEGER
+*> On entry, INCY specifies the increment for the elements of
+*> Y. INCY must not be zero.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array of DIMENSION ( LDA, n ).
+*> Before entry, the leading m by n part of the array A must
+*> contain the matrix of coefficients. On exit, A is
+*> overwritten by the updated matrix.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> On entry, LDA specifies the first dimension of A as declared
+*> in the calling (sub) program. LDA must be at least
+*> max( 1, m ).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level2
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> Level 2 Blas routine.
+*>
+*> -- Written on 22-October-1986.
+*> Jack Dongarra, Argonne National Lab.
+*> Jeremy Du Croz, Nag Central Office.
+*> Sven Hammarling, Nag Central Office.
+*> Richard Hanson, Sandia National Labs.
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZGERC(M,N,ALPHA,X,INCX,Y,INCY,A,LDA)
+*
+* -- Reference BLAS level2 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ COMPLEX*16 ALPHA
+ INTEGER INCX,INCY,LDA,M,N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A(LDA,*),X(*),Y(*)
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ZERO
+ PARAMETER (ZERO= (0.0D+0,0.0D+0))
+* ..
+* .. Local Scalars ..
+ COMPLEX*16 TEMP
+ INTEGER I,INFO,IX,J,JY,KX
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DCONJG,MAX
+* ..
+*
+* Test the input parameters.
+*
+ INFO = 0
+ IF (M.LT.0) THEN
+ INFO = 1
+ ELSE IF (N.LT.0) THEN
+ INFO = 2
+ ELSE IF (INCX.EQ.0) THEN
+ INFO = 5
+ ELSE IF (INCY.EQ.0) THEN
+ INFO = 7
+ ELSE IF (LDA.LT.MAX(1,M)) THEN
+ INFO = 9
+ END IF
+ IF (INFO.NE.0) THEN
+ CALL XERBLA('ZGERC ',INFO)
+ RETURN
+ END IF
+*
+* Quick return if possible.
+*
+ IF ((M.EQ.0) .OR. (N.EQ.0) .OR. (ALPHA.EQ.ZERO)) RETURN
+*
+* Start the operations. In this version the elements of A are
+* accessed sequentially with one pass through A.
+*
+ IF (INCY.GT.0) THEN
+ JY = 1
+ ELSE
+ JY = 1 - (N-1)*INCY
+ END IF
+ IF (INCX.EQ.1) THEN
+ DO 20 J = 1,N
+ IF (Y(JY).NE.ZERO) THEN
+ TEMP = ALPHA*DCONJG(Y(JY))
+ DO 10 I = 1,M
+ A(I,J) = A(I,J) + X(I)*TEMP
+ 10 CONTINUE
+ END IF
+ JY = JY + INCY
+ 20 CONTINUE
+ ELSE
+ IF (INCX.GT.0) THEN
+ KX = 1
+ ELSE
+ KX = 1 - (M-1)*INCX
+ END IF
+ DO 40 J = 1,N
+ IF (Y(JY).NE.ZERO) THEN
+ TEMP = ALPHA*DCONJG(Y(JY))
+ IX = KX
+ DO 30 I = 1,M
+ A(I,J) = A(I,J) + X(IX)*TEMP
+ IX = IX + INCX
+ 30 CONTINUE
+ END IF
+ JY = JY + INCY
+ 40 CONTINUE
+ END IF
+*
+ RETURN
+*
+* End of ZGERC .
+*
+ END
diff --git a/lib/linalg/zheev.f b/lib/linalg/zheev.f
new file mode 100644
index 0000000000000000000000000000000000000000..adba990f0a9d396198cf99711d38364e90f4e514
--- /dev/null
+++ b/lib/linalg/zheev.f
@@ -0,0 +1,298 @@
+*> \brief <b> ZHEEV computes the eigenvalues and, optionally, the left and/or right eigenvectors for HE matrices</b>
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZHEEV + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zheev.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zheev.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zheev.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZHEEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK,
+* INFO )
+*
+* .. Scalar Arguments ..
+* CHARACTER JOBZ, UPLO
+* INTEGER INFO, LDA, LWORK, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION RWORK( * ), W( * )
+* COMPLEX*16 A( LDA, * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZHEEV computes all eigenvalues and, optionally, eigenvectors of a
+*> complex Hermitian matrix A.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] JOBZ
+*> \verbatim
+*> JOBZ is CHARACTER*1
+*> = 'N': Compute eigenvalues only;
+*> = 'V': Compute eigenvalues and eigenvectors.
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> = 'U': Upper triangle of A is stored;
+*> = 'L': Lower triangle of A is stored.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrix A. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA, N)
+*> On entry, the Hermitian matrix A. If UPLO = 'U', the
+*> leading N-by-N upper triangular part of A contains the
+*> upper triangular part of the matrix A. If UPLO = 'L',
+*> the leading N-by-N lower triangular part of A contains
+*> the lower triangular part of the matrix A.
+*> On exit, if JOBZ = 'V', then if INFO = 0, A contains the
+*> orthonormal eigenvectors of the matrix A.
+*> If JOBZ = 'N', then on exit the lower triangle (if UPLO='L')
+*> or the upper triangle (if UPLO='U') of A, including the
+*> diagonal, is destroyed.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*> W is DOUBLE PRECISION array, dimension (N)
+*> If INFO = 0, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*> LWORK is INTEGER
+*> The length of the array WORK. LWORK >= max(1,2*N-1).
+*> For optimal efficiency, LWORK >= (NB+1)*N,
+*> where NB is the blocksize for ZHETRD returned by ILAENV.
+*>
+*> If LWORK = -1, then a workspace query is assumed; the routine
+*> only calculates the optimal size of the WORK array, returns
+*> this value as the first entry of the WORK array, and no error
+*> message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] RWORK
+*> \verbatim
+*> RWORK is DOUBLE PRECISION array, dimension (max(1, 3*N-2))
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument had an illegal value
+*> > 0: if INFO = i, the algorithm failed to converge; i
+*> off-diagonal elements of an intermediate tridiagonal
+*> form did not converge to zero.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16HEeigen
+*
+* =====================================================================
+ SUBROUTINE ZHEEV( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK,
+ $ INFO )
+*
+* -- LAPACK driver routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ CHARACTER JOBZ, UPLO
+ INTEGER INFO, LDA, LWORK, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION RWORK( * ), W( * )
+ COMPLEX*16 A( LDA, * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ZERO, ONE
+ PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 )
+ COMPLEX*16 CONE
+ PARAMETER ( CONE = ( 1.0D0, 0.0D0 ) )
+* ..
+* .. Local Scalars ..
+ LOGICAL LOWER, LQUERY, WANTZ
+ INTEGER IINFO, IMAX, INDE, INDTAU, INDWRK, ISCALE,
+ $ LLWORK, LWKOPT, NB
+ DOUBLE PRECISION ANRM, BIGNUM, EPS, RMAX, RMIN, SAFMIN, SIGMA,
+ $ SMLNUM
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ INTEGER ILAENV
+ DOUBLE PRECISION DLAMCH, ZLANHE
+ EXTERNAL LSAME, ILAENV, DLAMCH, ZLANHE
+* ..
+* .. External Subroutines ..
+ EXTERNAL DSCAL, DSTERF, XERBLA, ZHETRD, ZLASCL, ZSTEQR,
+ $ ZUNGTR
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX, SQRT
+* ..
+* .. Executable Statements ..
+*
+* Test the input parameters.
+*
+ WANTZ = LSAME( JOBZ, 'V' )
+ LOWER = LSAME( UPLO, 'L' )
+ LQUERY = ( LWORK.EQ.-1 )
+*
+ INFO = 0
+ IF( .NOT.( WANTZ .OR. LSAME( JOBZ, 'N' ) ) ) THEN
+ INFO = -1
+ ELSE IF( .NOT.( LOWER .OR. LSAME( UPLO, 'U' ) ) ) THEN
+ INFO = -2
+ ELSE IF( N.LT.0 ) THEN
+ INFO = -3
+ ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+ INFO = -5
+ END IF
+*
+ IF( INFO.EQ.0 ) THEN
+ NB = ILAENV( 1, 'ZHETRD', UPLO, N, -1, -1, -1 )
+ LWKOPT = MAX( 1, ( NB+1 )*N )
+ WORK( 1 ) = LWKOPT
+*
+ IF( LWORK.LT.MAX( 1, 2*N-1 ) .AND. .NOT.LQUERY )
+ $ INFO = -8
+ END IF
+*
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZHEEV ', -INFO )
+ RETURN
+ ELSE IF( LQUERY ) THEN
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.EQ.0 ) THEN
+ RETURN
+ END IF
+*
+ IF( N.EQ.1 ) THEN
+ W( 1 ) = A( 1, 1 )
+ WORK( 1 ) = 1
+ IF( WANTZ )
+ $ A( 1, 1 ) = CONE
+ RETURN
+ END IF
+*
+* Get machine constants.
+*
+ SAFMIN = DLAMCH( 'Safe minimum' )
+ EPS = DLAMCH( 'Precision' )
+ SMLNUM = SAFMIN / EPS
+ BIGNUM = ONE / SMLNUM
+ RMIN = SQRT( SMLNUM )
+ RMAX = SQRT( BIGNUM )
+*
+* Scale matrix to allowable range, if necessary.
+*
+ ANRM = ZLANHE( 'M', UPLO, N, A, LDA, RWORK )
+ ISCALE = 0
+ IF( ANRM.GT.ZERO .AND. ANRM.LT.RMIN ) THEN
+ ISCALE = 1
+ SIGMA = RMIN / ANRM
+ ELSE IF( ANRM.GT.RMAX ) THEN
+ ISCALE = 1
+ SIGMA = RMAX / ANRM
+ END IF
+ IF( ISCALE.EQ.1 )
+ $ CALL ZLASCL( UPLO, 0, 0, ONE, SIGMA, N, N, A, LDA, INFO )
+*
+* Call ZHETRD to reduce Hermitian matrix to tridiagonal form.
+*
+ INDE = 1
+ INDTAU = 1
+ INDWRK = INDTAU + N
+ LLWORK = LWORK - INDWRK + 1
+ CALL ZHETRD( UPLO, N, A, LDA, W, RWORK( INDE ), WORK( INDTAU ),
+ $ WORK( INDWRK ), LLWORK, IINFO )
+*
+* For eigenvalues only, call DSTERF. For eigenvectors, first call
+* ZUNGTR to generate the unitary matrix, then call ZSTEQR.
+*
+ IF( .NOT.WANTZ ) THEN
+ CALL DSTERF( N, W, RWORK( INDE ), INFO )
+ ELSE
+ CALL ZUNGTR( UPLO, N, A, LDA, WORK( INDTAU ), WORK( INDWRK ),
+ $ LLWORK, IINFO )
+ INDWRK = INDE + N
+ CALL ZSTEQR( JOBZ, N, W, RWORK( INDE ), A, LDA,
+ $ RWORK( INDWRK ), INFO )
+ END IF
+*
+* If matrix was scaled, then rescale eigenvalues appropriately.
+*
+ IF( ISCALE.EQ.1 ) THEN
+ IF( INFO.EQ.0 ) THEN
+ IMAX = N
+ ELSE
+ IMAX = INFO - 1
+ END IF
+ CALL DSCAL( IMAX, ONE / SIGMA, W, 1 )
+ END IF
+*
+* Set WORK(1) to optimal complex workspace size.
+*
+ WORK( 1 ) = LWKOPT
+*
+ RETURN
+*
+* End of ZHEEV
+*
+ END
diff --git a/lib/linalg/zhemv.f b/lib/linalg/zhemv.f
new file mode 100644
index 0000000000000000000000000000000000000000..34216fbfff8a12b8d4c18cbdb2a7aa70a2d275e3
--- /dev/null
+++ b/lib/linalg/zhemv.f
@@ -0,0 +1,337 @@
+*> \brief \b ZHEMV
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZHEMV(UPLO,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
+*
+* .. Scalar Arguments ..
+* COMPLEX*16 ALPHA,BETA
+* INTEGER INCX,INCY,LDA,N
+* CHARACTER UPLO
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A(LDA,*),X(*),Y(*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZHEMV performs the matrix-vector operation
+*>
+*> y := alpha*A*x + beta*y,
+*>
+*> where alpha and beta are scalars, x and y are n element vectors and
+*> A is an n by n hermitian matrix.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> On entry, UPLO specifies whether the upper or lower
+*> triangular part of the array A is to be referenced as
+*> follows:
+*>
+*> UPLO = 'U' or 'u' Only the upper triangular part of A
+*> is to be referenced.
+*>
+*> UPLO = 'L' or 'l' Only the lower triangular part of A
+*> is to be referenced.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> On entry, N specifies the order of the matrix A.
+*> N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*> ALPHA is COMPLEX*16
+*> On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*> A is COMPLEX*16 array of DIMENSION ( LDA, n ).
+*> Before entry with UPLO = 'U' or 'u', the leading n by n
+*> upper triangular part of the array A must contain the upper
+*> triangular part of the hermitian matrix and the strictly
+*> lower triangular part of A is not referenced.
+*> Before entry with UPLO = 'L' or 'l', the leading n by n
+*> lower triangular part of the array A must contain the lower
+*> triangular part of the hermitian matrix and the strictly
+*> upper triangular part of A is not referenced.
+*> Note that the imaginary parts of the diagonal elements need
+*> not be set and are assumed to be zero.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> On entry, LDA specifies the first dimension of A as declared
+*> in the calling (sub) program. LDA must be at least
+*> max( 1, n ).
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*> X is COMPLEX*16 array of dimension at least
+*> ( 1 + ( n - 1 )*abs( INCX ) ).
+*> Before entry, the incremented array X must contain the n
+*> element vector x.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*> INCX is INTEGER
+*> On entry, INCX specifies the increment for the elements of
+*> X. INCX must not be zero.
+*> \endverbatim
+*>
+*> \param[in] BETA
+*> \verbatim
+*> BETA is COMPLEX*16
+*> On entry, BETA specifies the scalar beta. When BETA is
+*> supplied as zero then Y need not be set on input.
+*> \endverbatim
+*>
+*> \param[in,out] Y
+*> \verbatim
+*> Y is COMPLEX*16 array of dimension at least
+*> ( 1 + ( n - 1 )*abs( INCY ) ).
+*> Before entry, the incremented array Y must contain the n
+*> element vector y. On exit, Y is overwritten by the updated
+*> vector y.
+*> \endverbatim
+*>
+*> \param[in] INCY
+*> \verbatim
+*> INCY is INTEGER
+*> On entry, INCY specifies the increment for the elements of
+*> Y. INCY must not be zero.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level2
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> Level 2 Blas routine.
+*> The vector and matrix arguments are not referenced when N = 0, or M = 0
+*>
+*> -- Written on 22-October-1986.
+*> Jack Dongarra, Argonne National Lab.
+*> Jeremy Du Croz, Nag Central Office.
+*> Sven Hammarling, Nag Central Office.
+*> Richard Hanson, Sandia National Labs.
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZHEMV(UPLO,N,ALPHA,A,LDA,X,INCX,BETA,Y,INCY)
+*
+* -- Reference BLAS level2 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ COMPLEX*16 ALPHA,BETA
+ INTEGER INCX,INCY,LDA,N
+ CHARACTER UPLO
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A(LDA,*),X(*),Y(*)
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ONE
+ PARAMETER (ONE= (1.0D+0,0.0D+0))
+ COMPLEX*16 ZERO
+ PARAMETER (ZERO= (0.0D+0,0.0D+0))
+* ..
+* .. Local Scalars ..
+ COMPLEX*16 TEMP1,TEMP2
+ INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DBLE,DCONJG,MAX
+* ..
+*
+* Test the input parameters.
+*
+ INFO = 0
+ IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN
+ INFO = 1
+ ELSE IF (N.LT.0) THEN
+ INFO = 2
+ ELSE IF (LDA.LT.MAX(1,N)) THEN
+ INFO = 5
+ ELSE IF (INCX.EQ.0) THEN
+ INFO = 7
+ ELSE IF (INCY.EQ.0) THEN
+ INFO = 10
+ END IF
+ IF (INFO.NE.0) THEN
+ CALL XERBLA('ZHEMV ',INFO)
+ RETURN
+ END IF
+*
+* Quick return if possible.
+*
+ IF ((N.EQ.0) .OR. ((ALPHA.EQ.ZERO).AND. (BETA.EQ.ONE))) RETURN
+*
+* Set up the start points in X and Y.
+*
+ IF (INCX.GT.0) THEN
+ KX = 1
+ ELSE
+ KX = 1 - (N-1)*INCX
+ END IF
+ IF (INCY.GT.0) THEN
+ KY = 1
+ ELSE
+ KY = 1 - (N-1)*INCY
+ END IF
+*
+* Start the operations. In this version the elements of A are
+* accessed sequentially with one pass through the triangular part
+* of A.
+*
+* First form y := beta*y.
+*
+ IF (BETA.NE.ONE) THEN
+ IF (INCY.EQ.1) THEN
+ IF (BETA.EQ.ZERO) THEN
+ DO 10 I = 1,N
+ Y(I) = ZERO
+ 10 CONTINUE
+ ELSE
+ DO 20 I = 1,N
+ Y(I) = BETA*Y(I)
+ 20 CONTINUE
+ END IF
+ ELSE
+ IY = KY
+ IF (BETA.EQ.ZERO) THEN
+ DO 30 I = 1,N
+ Y(IY) = ZERO
+ IY = IY + INCY
+ 30 CONTINUE
+ ELSE
+ DO 40 I = 1,N
+ Y(IY) = BETA*Y(IY)
+ IY = IY + INCY
+ 40 CONTINUE
+ END IF
+ END IF
+ END IF
+ IF (ALPHA.EQ.ZERO) RETURN
+ IF (LSAME(UPLO,'U')) THEN
+*
+* Form y when A is stored in upper triangle.
+*
+ IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
+ DO 60 J = 1,N
+ TEMP1 = ALPHA*X(J)
+ TEMP2 = ZERO
+ DO 50 I = 1,J - 1
+ Y(I) = Y(I) + TEMP1*A(I,J)
+ TEMP2 = TEMP2 + DCONJG(A(I,J))*X(I)
+ 50 CONTINUE
+ Y(J) = Y(J) + TEMP1*DBLE(A(J,J)) + ALPHA*TEMP2
+ 60 CONTINUE
+ ELSE
+ JX = KX
+ JY = KY
+ DO 80 J = 1,N
+ TEMP1 = ALPHA*X(JX)
+ TEMP2 = ZERO
+ IX = KX
+ IY = KY
+ DO 70 I = 1,J - 1
+ Y(IY) = Y(IY) + TEMP1*A(I,J)
+ TEMP2 = TEMP2 + DCONJG(A(I,J))*X(IX)
+ IX = IX + INCX
+ IY = IY + INCY
+ 70 CONTINUE
+ Y(JY) = Y(JY) + TEMP1*DBLE(A(J,J)) + ALPHA*TEMP2
+ JX = JX + INCX
+ JY = JY + INCY
+ 80 CONTINUE
+ END IF
+ ELSE
+*
+* Form y when A is stored in lower triangle.
+*
+ IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
+ DO 100 J = 1,N
+ TEMP1 = ALPHA*X(J)
+ TEMP2 = ZERO
+ Y(J) = Y(J) + TEMP1*DBLE(A(J,J))
+ DO 90 I = J + 1,N
+ Y(I) = Y(I) + TEMP1*A(I,J)
+ TEMP2 = TEMP2 + DCONJG(A(I,J))*X(I)
+ 90 CONTINUE
+ Y(J) = Y(J) + ALPHA*TEMP2
+ 100 CONTINUE
+ ELSE
+ JX = KX
+ JY = KY
+ DO 120 J = 1,N
+ TEMP1 = ALPHA*X(JX)
+ TEMP2 = ZERO
+ Y(JY) = Y(JY) + TEMP1*DBLE(A(J,J))
+ IX = JX
+ IY = JY
+ DO 110 I = J + 1,N
+ IX = IX + INCX
+ IY = IY + INCY
+ Y(IY) = Y(IY) + TEMP1*A(I,J)
+ TEMP2 = TEMP2 + DCONJG(A(I,J))*X(IX)
+ 110 CONTINUE
+ Y(JY) = Y(JY) + ALPHA*TEMP2
+ JX = JX + INCX
+ JY = JY + INCY
+ 120 CONTINUE
+ END IF
+ END IF
+*
+ RETURN
+*
+* End of ZHEMV .
+*
+ END
diff --git a/lib/linalg/zher2.f b/lib/linalg/zher2.f
new file mode 100644
index 0000000000000000000000000000000000000000..e2a02c3c68fb3d705aa2c734d4e21fc722908def
--- /dev/null
+++ b/lib/linalg/zher2.f
@@ -0,0 +1,317 @@
+*> \brief \b ZHER2
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZHER2(UPLO,N,ALPHA,X,INCX,Y,INCY,A,LDA)
+*
+* .. Scalar Arguments ..
+* COMPLEX*16 ALPHA
+* INTEGER INCX,INCY,LDA,N
+* CHARACTER UPLO
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A(LDA,*),X(*),Y(*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZHER2 performs the hermitian rank 2 operation
+*>
+*> A := alpha*x*y**H + conjg( alpha )*y*x**H + A,
+*>
+*> where alpha is a scalar, x and y are n element vectors and A is an n
+*> by n hermitian matrix.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> On entry, UPLO specifies whether the upper or lower
+*> triangular part of the array A is to be referenced as
+*> follows:
+*>
+*> UPLO = 'U' or 'u' Only the upper triangular part of A
+*> is to be referenced.
+*>
+*> UPLO = 'L' or 'l' Only the lower triangular part of A
+*> is to be referenced.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> On entry, N specifies the order of the matrix A.
+*> N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*> ALPHA is COMPLEX*16
+*> On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*> X is COMPLEX*16 array of dimension at least
+*> ( 1 + ( n - 1 )*abs( INCX ) ).
+*> Before entry, the incremented array X must contain the n
+*> element vector x.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*> INCX is INTEGER
+*> On entry, INCX specifies the increment for the elements of
+*> X. INCX must not be zero.
+*> \endverbatim
+*>
+*> \param[in] Y
+*> \verbatim
+*> Y is COMPLEX*16 array of dimension at least
+*> ( 1 + ( n - 1 )*abs( INCY ) ).
+*> Before entry, the incremented array Y must contain the n
+*> element vector y.
+*> \endverbatim
+*>
+*> \param[in] INCY
+*> \verbatim
+*> INCY is INTEGER
+*> On entry, INCY specifies the increment for the elements of
+*> Y. INCY must not be zero.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array of DIMENSION ( LDA, n ).
+*> Before entry with UPLO = 'U' or 'u', the leading n by n
+*> upper triangular part of the array A must contain the upper
+*> triangular part of the hermitian matrix and the strictly
+*> lower triangular part of A is not referenced. On exit, the
+*> upper triangular part of the array A is overwritten by the
+*> upper triangular part of the updated matrix.
+*> Before entry with UPLO = 'L' or 'l', the leading n by n
+*> lower triangular part of the array A must contain the lower
+*> triangular part of the hermitian matrix and the strictly
+*> upper triangular part of A is not referenced. On exit, the
+*> lower triangular part of the array A is overwritten by the
+*> lower triangular part of the updated matrix.
+*> Note that the imaginary parts of the diagonal elements need
+*> not be set, they are assumed to be zero, and on exit they
+*> are set to zero.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> On entry, LDA specifies the first dimension of A as declared
+*> in the calling (sub) program. LDA must be at least
+*> max( 1, n ).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level2
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> Level 2 Blas routine.
+*>
+*> -- Written on 22-October-1986.
+*> Jack Dongarra, Argonne National Lab.
+*> Jeremy Du Croz, Nag Central Office.
+*> Sven Hammarling, Nag Central Office.
+*> Richard Hanson, Sandia National Labs.
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZHER2(UPLO,N,ALPHA,X,INCX,Y,INCY,A,LDA)
+*
+* -- Reference BLAS level2 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ COMPLEX*16 ALPHA
+ INTEGER INCX,INCY,LDA,N
+ CHARACTER UPLO
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A(LDA,*),X(*),Y(*)
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ZERO
+ PARAMETER (ZERO= (0.0D+0,0.0D+0))
+* ..
+* .. Local Scalars ..
+ COMPLEX*16 TEMP1,TEMP2
+ INTEGER I,INFO,IX,IY,J,JX,JY,KX,KY
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DBLE,DCONJG,MAX
+* ..
+*
+* Test the input parameters.
+*
+ INFO = 0
+ IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN
+ INFO = 1
+ ELSE IF (N.LT.0) THEN
+ INFO = 2
+ ELSE IF (INCX.EQ.0) THEN
+ INFO = 5
+ ELSE IF (INCY.EQ.0) THEN
+ INFO = 7
+ ELSE IF (LDA.LT.MAX(1,N)) THEN
+ INFO = 9
+ END IF
+ IF (INFO.NE.0) THEN
+ CALL XERBLA('ZHER2 ',INFO)
+ RETURN
+ END IF
+*
+* Quick return if possible.
+*
+ IF ((N.EQ.0) .OR. (ALPHA.EQ.ZERO)) RETURN
+*
+* Set up the start points in X and Y if the increments are not both
+* unity.
+*
+ IF ((INCX.NE.1) .OR. (INCY.NE.1)) THEN
+ IF (INCX.GT.0) THEN
+ KX = 1
+ ELSE
+ KX = 1 - (N-1)*INCX
+ END IF
+ IF (INCY.GT.0) THEN
+ KY = 1
+ ELSE
+ KY = 1 - (N-1)*INCY
+ END IF
+ JX = KX
+ JY = KY
+ END IF
+*
+* Start the operations. In this version the elements of A are
+* accessed sequentially with one pass through the triangular part
+* of A.
+*
+ IF (LSAME(UPLO,'U')) THEN
+*
+* Form A when A is stored in the upper triangle.
+*
+ IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
+ DO 20 J = 1,N
+ IF ((X(J).NE.ZERO) .OR. (Y(J).NE.ZERO)) THEN
+ TEMP1 = ALPHA*DCONJG(Y(J))
+ TEMP2 = DCONJG(ALPHA*X(J))
+ DO 10 I = 1,J - 1
+ A(I,J) = A(I,J) + X(I)*TEMP1 + Y(I)*TEMP2
+ 10 CONTINUE
+ A(J,J) = DBLE(A(J,J)) +
+ + DBLE(X(J)*TEMP1+Y(J)*TEMP2)
+ ELSE
+ A(J,J) = DBLE(A(J,J))
+ END IF
+ 20 CONTINUE
+ ELSE
+ DO 40 J = 1,N
+ IF ((X(JX).NE.ZERO) .OR. (Y(JY).NE.ZERO)) THEN
+ TEMP1 = ALPHA*DCONJG(Y(JY))
+ TEMP2 = DCONJG(ALPHA*X(JX))
+ IX = KX
+ IY = KY
+ DO 30 I = 1,J - 1
+ A(I,J) = A(I,J) + X(IX)*TEMP1 + Y(IY)*TEMP2
+ IX = IX + INCX
+ IY = IY + INCY
+ 30 CONTINUE
+ A(J,J) = DBLE(A(J,J)) +
+ + DBLE(X(JX)*TEMP1+Y(JY)*TEMP2)
+ ELSE
+ A(J,J) = DBLE(A(J,J))
+ END IF
+ JX = JX + INCX
+ JY = JY + INCY
+ 40 CONTINUE
+ END IF
+ ELSE
+*
+* Form A when A is stored in the lower triangle.
+*
+ IF ((INCX.EQ.1) .AND. (INCY.EQ.1)) THEN
+ DO 60 J = 1,N
+ IF ((X(J).NE.ZERO) .OR. (Y(J).NE.ZERO)) THEN
+ TEMP1 = ALPHA*DCONJG(Y(J))
+ TEMP2 = DCONJG(ALPHA*X(J))
+ A(J,J) = DBLE(A(J,J)) +
+ + DBLE(X(J)*TEMP1+Y(J)*TEMP2)
+ DO 50 I = J + 1,N
+ A(I,J) = A(I,J) + X(I)*TEMP1 + Y(I)*TEMP2
+ 50 CONTINUE
+ ELSE
+ A(J,J) = DBLE(A(J,J))
+ END IF
+ 60 CONTINUE
+ ELSE
+ DO 80 J = 1,N
+ IF ((X(JX).NE.ZERO) .OR. (Y(JY).NE.ZERO)) THEN
+ TEMP1 = ALPHA*DCONJG(Y(JY))
+ TEMP2 = DCONJG(ALPHA*X(JX))
+ A(J,J) = DBLE(A(J,J)) +
+ + DBLE(X(JX)*TEMP1+Y(JY)*TEMP2)
+ IX = JX
+ IY = JY
+ DO 70 I = J + 1,N
+ IX = IX + INCX
+ IY = IY + INCY
+ A(I,J) = A(I,J) + X(IX)*TEMP1 + Y(IY)*TEMP2
+ 70 CONTINUE
+ ELSE
+ A(J,J) = DBLE(A(J,J))
+ END IF
+ JX = JX + INCX
+ JY = JY + INCY
+ 80 CONTINUE
+ END IF
+ END IF
+*
+ RETURN
+*
+* End of ZHER2 .
+*
+ END
diff --git a/lib/linalg/zher2k.f b/lib/linalg/zher2k.f
new file mode 100644
index 0000000000000000000000000000000000000000..0b91bd2cbbf09f79d782ac7b1b05313ca55c9f7e
--- /dev/null
+++ b/lib/linalg/zher2k.f
@@ -0,0 +1,443 @@
+*> \brief \b ZHER2K
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZHER2K(UPLO,TRANS,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
+*
+* .. Scalar Arguments ..
+* COMPLEX*16 ALPHA
+* DOUBLE PRECISION BETA
+* INTEGER K,LDA,LDB,LDC,N
+* CHARACTER TRANS,UPLO
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZHER2K performs one of the hermitian rank 2k operations
+*>
+*> C := alpha*A*B**H + conjg( alpha )*B*A**H + beta*C,
+*>
+*> or
+*>
+*> C := alpha*A**H*B + conjg( alpha )*B**H*A + beta*C,
+*>
+*> where alpha and beta are scalars with beta real, C is an n by n
+*> hermitian matrix and A and B are n by k matrices in the first case
+*> and k by n matrices in the second case.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> On entry, UPLO specifies whether the upper or lower
+*> triangular part of the array C is to be referenced as
+*> follows:
+*>
+*> UPLO = 'U' or 'u' Only the upper triangular part of C
+*> is to be referenced.
+*>
+*> UPLO = 'L' or 'l' Only the lower triangular part of C
+*> is to be referenced.
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*> TRANS is CHARACTER*1
+*> On entry, TRANS specifies the operation to be performed as
+*> follows:
+*>
+*> TRANS = 'N' or 'n' C := alpha*A*B**H +
+*> conjg( alpha )*B*A**H +
+*> beta*C.
+*>
+*> TRANS = 'C' or 'c' C := alpha*A**H*B +
+*> conjg( alpha )*B**H*A +
+*> beta*C.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> On entry, N specifies the order of the matrix C. N must be
+*> at least zero.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> On entry with TRANS = 'N' or 'n', K specifies the number
+*> of columns of the matrices A and B, and on entry with
+*> TRANS = 'C' or 'c', K specifies the number of rows of the
+*> matrices A and B. K must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*> ALPHA is COMPLEX*16 .
+*> On entry, ALPHA specifies the scalar alpha.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*> A is COMPLEX*16 array of DIMENSION ( LDA, ka ), where ka is
+*> k when TRANS = 'N' or 'n', and is n otherwise.
+*> Before entry with TRANS = 'N' or 'n', the leading n by k
+*> part of the array A must contain the matrix A, otherwise
+*> the leading k by n part of the array A must contain the
+*> matrix A.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> On entry, LDA specifies the first dimension of A as declared
+*> in the calling (sub) program. When TRANS = 'N' or 'n'
+*> then LDA must be at least max( 1, n ), otherwise LDA must
+*> be at least max( 1, k ).
+*> \endverbatim
+*>
+*> \param[in] B
+*> \verbatim
+*> B is COMPLEX*16 array of DIMENSION ( LDB, kb ), where kb is
+*> k when TRANS = 'N' or 'n', and is n otherwise.
+*> Before entry with TRANS = 'N' or 'n', the leading n by k
+*> part of the array B must contain the matrix B, otherwise
+*> the leading k by n part of the array B must contain the
+*> matrix B.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*> LDB is INTEGER
+*> On entry, LDB specifies the first dimension of B as declared
+*> in the calling (sub) program. When TRANS = 'N' or 'n'
+*> then LDB must be at least max( 1, n ), otherwise LDB must
+*> be at least max( 1, k ).
+*> Unchanged on exit.
+*> \endverbatim
+*>
+*> \param[in] BETA
+*> \verbatim
+*> BETA is DOUBLE PRECISION .
+*> On entry, BETA specifies the scalar beta.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*> C is COMPLEX*16 array of DIMENSION ( LDC, n ).
+*> Before entry with UPLO = 'U' or 'u', the leading n by n
+*> upper triangular part of the array C must contain the upper
+*> triangular part of the hermitian matrix and the strictly
+*> lower triangular part of C is not referenced. On exit, the
+*> upper triangular part of the array C is overwritten by the
+*> upper triangular part of the updated matrix.
+*> Before entry with UPLO = 'L' or 'l', the leading n by n
+*> lower triangular part of the array C must contain the lower
+*> triangular part of the hermitian matrix and the strictly
+*> upper triangular part of C is not referenced. On exit, the
+*> lower triangular part of the array C is overwritten by the
+*> lower triangular part of the updated matrix.
+*> Note that the imaginary parts of the diagonal elements need
+*> not be set, they are assumed to be zero, and on exit they
+*> are set to zero.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*> LDC is INTEGER
+*> On entry, LDC specifies the first dimension of C as declared
+*> in the calling (sub) program. LDC must be at least
+*> max( 1, n ).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level3
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> Level 3 Blas routine.
+*>
+*> -- Written on 8-February-1989.
+*> Jack Dongarra, Argonne National Laboratory.
+*> Iain Duff, AERE Harwell.
+*> Jeremy Du Croz, Numerical Algorithms Group Ltd.
+*> Sven Hammarling, Numerical Algorithms Group Ltd.
+*>
+*> -- Modified 8-Nov-93 to set C(J,J) to DBLE( C(J,J) ) when BETA = 1.
+*> Ed Anderson, Cray Research Inc.
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZHER2K(UPLO,TRANS,N,K,ALPHA,A,LDA,B,LDB,BETA,C,LDC)
+*
+* -- Reference BLAS level3 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ COMPLEX*16 ALPHA
+ DOUBLE PRECISION BETA
+ INTEGER K,LDA,LDB,LDC,N
+ CHARACTER TRANS,UPLO
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A(LDA,*),B(LDB,*),C(LDC,*)
+* ..
+*
+* =====================================================================
+*
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DBLE,DCONJG,MAX
+* ..
+* .. Local Scalars ..
+ COMPLEX*16 TEMP1,TEMP2
+ INTEGER I,INFO,J,L,NROWA
+ LOGICAL UPPER
+* ..
+* .. Parameters ..
+ DOUBLE PRECISION ONE
+ PARAMETER (ONE=1.0D+0)
+ COMPLEX*16 ZERO
+ PARAMETER (ZERO= (0.0D+0,0.0D+0))
+* ..
+*
+* Test the input parameters.
+*
+ IF (LSAME(TRANS,'N')) THEN
+ NROWA = N
+ ELSE
+ NROWA = K
+ END IF
+ UPPER = LSAME(UPLO,'U')
+*
+ INFO = 0
+ IF ((.NOT.UPPER) .AND. (.NOT.LSAME(UPLO,'L'))) THEN
+ INFO = 1
+ ELSE IF ((.NOT.LSAME(TRANS,'N')) .AND.
+ + (.NOT.LSAME(TRANS,'C'))) THEN
+ INFO = 2
+ ELSE IF (N.LT.0) THEN
+ INFO = 3
+ ELSE IF (K.LT.0) THEN
+ INFO = 4
+ ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
+ INFO = 7
+ ELSE IF (LDB.LT.MAX(1,NROWA)) THEN
+ INFO = 9
+ ELSE IF (LDC.LT.MAX(1,N)) THEN
+ INFO = 12
+ END IF
+ IF (INFO.NE.0) THEN
+ CALL XERBLA('ZHER2K',INFO)
+ RETURN
+ END IF
+*
+* Quick return if possible.
+*
+ IF ((N.EQ.0) .OR. (((ALPHA.EQ.ZERO).OR.
+ + (K.EQ.0)).AND. (BETA.EQ.ONE))) RETURN
+*
+* And when alpha.eq.zero.
+*
+ IF (ALPHA.EQ.ZERO) THEN
+ IF (UPPER) THEN
+ IF (BETA.EQ.DBLE(ZERO)) THEN
+ DO 20 J = 1,N
+ DO 10 I = 1,J
+ C(I,J) = ZERO
+ 10 CONTINUE
+ 20 CONTINUE
+ ELSE
+ DO 40 J = 1,N
+ DO 30 I = 1,J - 1
+ C(I,J) = BETA*C(I,J)
+ 30 CONTINUE
+ C(J,J) = BETA*DBLE(C(J,J))
+ 40 CONTINUE
+ END IF
+ ELSE
+ IF (BETA.EQ.DBLE(ZERO)) THEN
+ DO 60 J = 1,N
+ DO 50 I = J,N
+ C(I,J) = ZERO
+ 50 CONTINUE
+ 60 CONTINUE
+ ELSE
+ DO 80 J = 1,N
+ C(J,J) = BETA*DBLE(C(J,J))
+ DO 70 I = J + 1,N
+ C(I,J) = BETA*C(I,J)
+ 70 CONTINUE
+ 80 CONTINUE
+ END IF
+ END IF
+ RETURN
+ END IF
+*
+* Start the operations.
+*
+ IF (LSAME(TRANS,'N')) THEN
+*
+* Form C := alpha*A*B**H + conjg( alpha )*B*A**H +
+* C.
+*
+ IF (UPPER) THEN
+ DO 130 J = 1,N
+ IF (BETA.EQ.DBLE(ZERO)) THEN
+ DO 90 I = 1,J
+ C(I,J) = ZERO
+ 90 CONTINUE
+ ELSE IF (BETA.NE.ONE) THEN
+ DO 100 I = 1,J - 1
+ C(I,J) = BETA*C(I,J)
+ 100 CONTINUE
+ C(J,J) = BETA*DBLE(C(J,J))
+ ELSE
+ C(J,J) = DBLE(C(J,J))
+ END IF
+ DO 120 L = 1,K
+ IF ((A(J,L).NE.ZERO) .OR. (B(J,L).NE.ZERO)) THEN
+ TEMP1 = ALPHA*DCONJG(B(J,L))
+ TEMP2 = DCONJG(ALPHA*A(J,L))
+ DO 110 I = 1,J - 1
+ C(I,J) = C(I,J) + A(I,L)*TEMP1 +
+ + B(I,L)*TEMP2
+ 110 CONTINUE
+ C(J,J) = DBLE(C(J,J)) +
+ + DBLE(A(J,L)*TEMP1+B(J,L)*TEMP2)
+ END IF
+ 120 CONTINUE
+ 130 CONTINUE
+ ELSE
+ DO 180 J = 1,N
+ IF (BETA.EQ.DBLE(ZERO)) THEN
+ DO 140 I = J,N
+ C(I,J) = ZERO
+ 140 CONTINUE
+ ELSE IF (BETA.NE.ONE) THEN
+ DO 150 I = J + 1,N
+ C(I,J) = BETA*C(I,J)
+ 150 CONTINUE
+ C(J,J) = BETA*DBLE(C(J,J))
+ ELSE
+ C(J,J) = DBLE(C(J,J))
+ END IF
+ DO 170 L = 1,K
+ IF ((A(J,L).NE.ZERO) .OR. (B(J,L).NE.ZERO)) THEN
+ TEMP1 = ALPHA*DCONJG(B(J,L))
+ TEMP2 = DCONJG(ALPHA*A(J,L))
+ DO 160 I = J + 1,N
+ C(I,J) = C(I,J) + A(I,L)*TEMP1 +
+ + B(I,L)*TEMP2
+ 160 CONTINUE
+ C(J,J) = DBLE(C(J,J)) +
+ + DBLE(A(J,L)*TEMP1+B(J,L)*TEMP2)
+ END IF
+ 170 CONTINUE
+ 180 CONTINUE
+ END IF
+ ELSE
+*
+* Form C := alpha*A**H*B + conjg( alpha )*B**H*A +
+* C.
+*
+ IF (UPPER) THEN
+ DO 210 J = 1,N
+ DO 200 I = 1,J
+ TEMP1 = ZERO
+ TEMP2 = ZERO
+ DO 190 L = 1,K
+ TEMP1 = TEMP1 + DCONJG(A(L,I))*B(L,J)
+ TEMP2 = TEMP2 + DCONJG(B(L,I))*A(L,J)
+ 190 CONTINUE
+ IF (I.EQ.J) THEN
+ IF (BETA.EQ.DBLE(ZERO)) THEN
+ C(J,J) = DBLE(ALPHA*TEMP1+
+ + DCONJG(ALPHA)*TEMP2)
+ ELSE
+ C(J,J) = BETA*DBLE(C(J,J)) +
+ + DBLE(ALPHA*TEMP1+
+ + DCONJG(ALPHA)*TEMP2)
+ END IF
+ ELSE
+ IF (BETA.EQ.DBLE(ZERO)) THEN
+ C(I,J) = ALPHA*TEMP1 + DCONJG(ALPHA)*TEMP2
+ ELSE
+ C(I,J) = BETA*C(I,J) + ALPHA*TEMP1 +
+ + DCONJG(ALPHA)*TEMP2
+ END IF
+ END IF
+ 200 CONTINUE
+ 210 CONTINUE
+ ELSE
+ DO 240 J = 1,N
+ DO 230 I = J,N
+ TEMP1 = ZERO
+ TEMP2 = ZERO
+ DO 220 L = 1,K
+ TEMP1 = TEMP1 + DCONJG(A(L,I))*B(L,J)
+ TEMP2 = TEMP2 + DCONJG(B(L,I))*A(L,J)
+ 220 CONTINUE
+ IF (I.EQ.J) THEN
+ IF (BETA.EQ.DBLE(ZERO)) THEN
+ C(J,J) = DBLE(ALPHA*TEMP1+
+ + DCONJG(ALPHA)*TEMP2)
+ ELSE
+ C(J,J) = BETA*DBLE(C(J,J)) +
+ + DBLE(ALPHA*TEMP1+
+ + DCONJG(ALPHA)*TEMP2)
+ END IF
+ ELSE
+ IF (BETA.EQ.DBLE(ZERO)) THEN
+ C(I,J) = ALPHA*TEMP1 + DCONJG(ALPHA)*TEMP2
+ ELSE
+ C(I,J) = BETA*C(I,J) + ALPHA*TEMP1 +
+ + DCONJG(ALPHA)*TEMP2
+ END IF
+ END IF
+ 230 CONTINUE
+ 240 CONTINUE
+ END IF
+ END IF
+*
+ RETURN
+*
+* End of ZHER2K.
+*
+ END
diff --git a/lib/linalg/zhetd2.f b/lib/linalg/zhetd2.f
new file mode 100644
index 0000000000000000000000000000000000000000..dd8f9cf0145642ee5db89462d087c668bb6a6bf7
--- /dev/null
+++ b/lib/linalg/zhetd2.f
@@ -0,0 +1,334 @@
+*> \brief \b ZHETD2 reduces a Hermitian matrix to real symmetric tridiagonal form by an unitary similarity transformation (unblocked algorithm).
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZHETD2 + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zhetd2.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zhetd2.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zhetd2.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZHETD2( UPLO, N, A, LDA, D, E, TAU, INFO )
+*
+* .. Scalar Arguments ..
+* CHARACTER UPLO
+* INTEGER INFO, LDA, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION D( * ), E( * )
+* COMPLEX*16 A( LDA, * ), TAU( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZHETD2 reduces a complex Hermitian matrix A to real symmetric
+*> tridiagonal form T by a unitary similarity transformation:
+*> Q**H * A * Q = T.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> Specifies whether the upper or lower triangular part of the
+*> Hermitian matrix A is stored:
+*> = 'U': Upper triangular
+*> = 'L': Lower triangular
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrix A. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> On entry, the Hermitian matrix A. If UPLO = 'U', the leading
+*> n-by-n upper triangular part of A contains the upper
+*> triangular part of the matrix A, and the strictly lower
+*> triangular part of A is not referenced. If UPLO = 'L', the
+*> leading n-by-n lower triangular part of A contains the lower
+*> triangular part of the matrix A, and the strictly upper
+*> triangular part of A is not referenced.
+*> On exit, if UPLO = 'U', the diagonal and first superdiagonal
+*> of A are overwritten by the corresponding elements of the
+*> tridiagonal matrix T, and the elements above the first
+*> superdiagonal, with the array TAU, represent the unitary
+*> matrix Q as a product of elementary reflectors; if UPLO
+*> = 'L', the diagonal and first subdiagonal of A are over-
+*> written by the corresponding elements of the tridiagonal
+*> matrix T, and the elements below the first subdiagonal, with
+*> the array TAU, represent the unitary matrix Q as a product
+*> of elementary reflectors. See Further Details.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] D
+*> \verbatim
+*> D is DOUBLE PRECISION array, dimension (N)
+*> The diagonal elements of the tridiagonal matrix T:
+*> D(i) = A(i,i).
+*> \endverbatim
+*>
+*> \param[out] E
+*> \verbatim
+*> E is DOUBLE PRECISION array, dimension (N-1)
+*> The off-diagonal elements of the tridiagonal matrix T:
+*> E(i) = A(i,i+1) if UPLO = 'U', E(i) = A(i+1,i) if UPLO = 'L'.
+*> \endverbatim
+*>
+*> \param[out] TAU
+*> \verbatim
+*> TAU is COMPLEX*16 array, dimension (N-1)
+*> The scalar factors of the elementary reflectors (see Further
+*> Details).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument had an illegal value.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16HEcomputational
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> If UPLO = 'U', the matrix Q is represented as a product of elementary
+*> reflectors
+*>
+*> Q = H(n-1) . . . H(2) H(1).
+*>
+*> Each H(i) has the form
+*>
+*> H(i) = I - tau * v * v**H
+*>
+*> where tau is a complex scalar, and v is a complex vector with
+*> v(i+1:n) = 0 and v(i) = 1; v(1:i-1) is stored on exit in
+*> A(1:i-1,i+1), and tau in TAU(i).
+*>
+*> If UPLO = 'L', the matrix Q is represented as a product of elementary
+*> reflectors
+*>
+*> Q = H(1) H(2) . . . H(n-1).
+*>
+*> Each H(i) has the form
+*>
+*> H(i) = I - tau * v * v**H
+*>
+*> where tau is a complex scalar, and v is a complex vector with
+*> v(1:i) = 0 and v(i+1) = 1; v(i+2:n) is stored on exit in A(i+2:n,i),
+*> and tau in TAU(i).
+*>
+*> The contents of A on exit are illustrated by the following examples
+*> with n = 5:
+*>
+*> if UPLO = 'U': if UPLO = 'L':
+*>
+*> ( d e v2 v3 v4 ) ( d )
+*> ( d e v3 v4 ) ( e d )
+*> ( d e v4 ) ( v1 e d )
+*> ( d e ) ( v1 v2 e d )
+*> ( d ) ( v1 v2 v3 e d )
+*>
+*> where d and e denote diagonal and off-diagonal elements of T, and vi
+*> denotes an element of the vector defining H(i).
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZHETD2( UPLO, N, A, LDA, D, E, TAU, INFO )
+*
+* -- LAPACK computational routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ CHARACTER UPLO
+ INTEGER INFO, LDA, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION D( * ), E( * )
+ COMPLEX*16 A( LDA, * ), TAU( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ONE, ZERO, HALF
+ PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
+ $ ZERO = ( 0.0D+0, 0.0D+0 ),
+ $ HALF = ( 0.5D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ LOGICAL UPPER
+ INTEGER I
+ COMPLEX*16 ALPHA, TAUI
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA, ZAXPY, ZHEMV, ZHER2, ZLARFG
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ COMPLEX*16 ZDOTC
+ EXTERNAL LSAME, ZDOTC
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DBLE, MAX, MIN
+* ..
+* .. Executable Statements ..
+*
+* Test the input parameters
+*
+ INFO = 0
+ UPPER = LSAME( UPLO, 'U')
+ IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 ) THEN
+ INFO = -2
+ ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+ INFO = -4
+ END IF
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZHETD2', -INFO )
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.LE.0 )
+ $ RETURN
+*
+ IF( UPPER ) THEN
+*
+* Reduce the upper triangle of A
+*
+ A( N, N ) = DBLE( A( N, N ) )
+ DO 10 I = N - 1, 1, -1
+*
+* Generate elementary reflector H(i) = I - tau * v * v**H
+* to annihilate A(1:i-1,i+1)
+*
+ ALPHA = A( I, I+1 )
+ CALL ZLARFG( I, ALPHA, A( 1, I+1 ), 1, TAUI )
+ E( I ) = ALPHA
+*
+ IF( TAUI.NE.ZERO ) THEN
+*
+* Apply H(i) from both sides to A(1:i,1:i)
+*
+ A( I, I+1 ) = ONE
+*
+* Compute x := tau * A * v storing x in TAU(1:i)
+*
+ CALL ZHEMV( UPLO, I, TAUI, A, LDA, A( 1, I+1 ), 1, ZERO,
+ $ TAU, 1 )
+*
+* Compute w := x - 1/2 * tau * (x**H * v) * v
+*
+ ALPHA = -HALF*TAUI*ZDOTC( I, TAU, 1, A( 1, I+1 ), 1 )
+ CALL ZAXPY( I, ALPHA, A( 1, I+1 ), 1, TAU, 1 )
+*
+* Apply the transformation as a rank-2 update:
+* A := A - v * w**H - w * v**H
+*
+ CALL ZHER2( UPLO, I, -ONE, A( 1, I+1 ), 1, TAU, 1, A,
+ $ LDA )
+*
+ ELSE
+ A( I, I ) = DBLE( A( I, I ) )
+ END IF
+ A( I, I+1 ) = E( I )
+ D( I+1 ) = A( I+1, I+1 )
+ TAU( I ) = TAUI
+ 10 CONTINUE
+ D( 1 ) = A( 1, 1 )
+ ELSE
+*
+* Reduce the lower triangle of A
+*
+ A( 1, 1 ) = DBLE( A( 1, 1 ) )
+ DO 20 I = 1, N - 1
+*
+* Generate elementary reflector H(i) = I - tau * v * v**H
+* to annihilate A(i+2:n,i)
+*
+ ALPHA = A( I+1, I )
+ CALL ZLARFG( N-I, ALPHA, A( MIN( I+2, N ), I ), 1, TAUI )
+ E( I ) = ALPHA
+*
+ IF( TAUI.NE.ZERO ) THEN
+*
+* Apply H(i) from both sides to A(i+1:n,i+1:n)
+*
+ A( I+1, I ) = ONE
+*
+* Compute x := tau * A * v storing y in TAU(i:n-1)
+*
+ CALL ZHEMV( UPLO, N-I, TAUI, A( I+1, I+1 ), LDA,
+ $ A( I+1, I ), 1, ZERO, TAU( I ), 1 )
+*
+* Compute w := x - 1/2 * tau * (x**H * v) * v
+*
+ ALPHA = -HALF*TAUI*ZDOTC( N-I, TAU( I ), 1, A( I+1, I ),
+ $ 1 )
+ CALL ZAXPY( N-I, ALPHA, A( I+1, I ), 1, TAU( I ), 1 )
+*
+* Apply the transformation as a rank-2 update:
+* A := A - v * w**H - w * v**H
+*
+ CALL ZHER2( UPLO, N-I, -ONE, A( I+1, I ), 1, TAU( I ), 1,
+ $ A( I+1, I+1 ), LDA )
+*
+ ELSE
+ A( I+1, I+1 ) = DBLE( A( I+1, I+1 ) )
+ END IF
+ A( I+1, I ) = E( I )
+ D( I ) = A( I, I )
+ TAU( I ) = TAUI
+ 20 CONTINUE
+ D( N ) = A( N, N )
+ END IF
+*
+ RETURN
+*
+* End of ZHETD2
+*
+ END
diff --git a/lib/linalg/zhetrd.f b/lib/linalg/zhetrd.f
new file mode 100644
index 0000000000000000000000000000000000000000..c6074846379f79f0ff837209d81e2d0fc28cecb2
--- /dev/null
+++ b/lib/linalg/zhetrd.f
@@ -0,0 +1,378 @@
+*> \brief \b ZHETRD
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZHETRD + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zhetrd.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zhetrd.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zhetrd.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZHETRD( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO )
+*
+* .. Scalar Arguments ..
+* CHARACTER UPLO
+* INTEGER INFO, LDA, LWORK, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION D( * ), E( * )
+* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZHETRD reduces a complex Hermitian matrix A to real symmetric
+*> tridiagonal form T by a unitary similarity transformation:
+*> Q**H * A * Q = T.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> = 'U': Upper triangle of A is stored;
+*> = 'L': Lower triangle of A is stored.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrix A. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> On entry, the Hermitian matrix A. If UPLO = 'U', the leading
+*> N-by-N upper triangular part of A contains the upper
+*> triangular part of the matrix A, and the strictly lower
+*> triangular part of A is not referenced. If UPLO = 'L', the
+*> leading N-by-N lower triangular part of A contains the lower
+*> triangular part of the matrix A, and the strictly upper
+*> triangular part of A is not referenced.
+*> On exit, if UPLO = 'U', the diagonal and first superdiagonal
+*> of A are overwritten by the corresponding elements of the
+*> tridiagonal matrix T, and the elements above the first
+*> superdiagonal, with the array TAU, represent the unitary
+*> matrix Q as a product of elementary reflectors; if UPLO
+*> = 'L', the diagonal and first subdiagonal of A are over-
+*> written by the corresponding elements of the tridiagonal
+*> matrix T, and the elements below the first subdiagonal, with
+*> the array TAU, represent the unitary matrix Q as a product
+*> of elementary reflectors. See Further Details.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] D
+*> \verbatim
+*> D is DOUBLE PRECISION array, dimension (N)
+*> The diagonal elements of the tridiagonal matrix T:
+*> D(i) = A(i,i).
+*> \endverbatim
+*>
+*> \param[out] E
+*> \verbatim
+*> E is DOUBLE PRECISION array, dimension (N-1)
+*> The off-diagonal elements of the tridiagonal matrix T:
+*> E(i) = A(i,i+1) if UPLO = 'U', E(i) = A(i+1,i) if UPLO = 'L'.
+*> \endverbatim
+*>
+*> \param[out] TAU
+*> \verbatim
+*> TAU is COMPLEX*16 array, dimension (N-1)
+*> The scalar factors of the elementary reflectors (see Further
+*> Details).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*> LWORK is INTEGER
+*> The dimension of the array WORK. LWORK >= 1.
+*> For optimum performance LWORK >= N*NB, where NB is the
+*> optimal blocksize.
+*>
+*> If LWORK = -1, then a workspace query is assumed; the routine
+*> only calculates the optimal size of the WORK array, returns
+*> this value as the first entry of the WORK array, and no error
+*> message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16HEcomputational
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> If UPLO = 'U', the matrix Q is represented as a product of elementary
+*> reflectors
+*>
+*> Q = H(n-1) . . . H(2) H(1).
+*>
+*> Each H(i) has the form
+*>
+*> H(i) = I - tau * v * v**H
+*>
+*> where tau is a complex scalar, and v is a complex vector with
+*> v(i+1:n) = 0 and v(i) = 1; v(1:i-1) is stored on exit in
+*> A(1:i-1,i+1), and tau in TAU(i).
+*>
+*> If UPLO = 'L', the matrix Q is represented as a product of elementary
+*> reflectors
+*>
+*> Q = H(1) H(2) . . . H(n-1).
+*>
+*> Each H(i) has the form
+*>
+*> H(i) = I - tau * v * v**H
+*>
+*> where tau is a complex scalar, and v is a complex vector with
+*> v(1:i) = 0 and v(i+1) = 1; v(i+2:n) is stored on exit in A(i+2:n,i),
+*> and tau in TAU(i).
+*>
+*> The contents of A on exit are illustrated by the following examples
+*> with n = 5:
+*>
+*> if UPLO = 'U': if UPLO = 'L':
+*>
+*> ( d e v2 v3 v4 ) ( d )
+*> ( d e v3 v4 ) ( e d )
+*> ( d e v4 ) ( v1 e d )
+*> ( d e ) ( v1 v2 e d )
+*> ( d ) ( v1 v2 v3 e d )
+*>
+*> where d and e denote diagonal and off-diagonal elements of T, and vi
+*> denotes an element of the vector defining H(i).
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZHETRD( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ CHARACTER UPLO
+ INTEGER INFO, LDA, LWORK, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION D( * ), E( * )
+ COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ONE
+ PARAMETER ( ONE = 1.0D+0 )
+ COMPLEX*16 CONE
+ PARAMETER ( CONE = ( 1.0D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ LOGICAL LQUERY, UPPER
+ INTEGER I, IINFO, IWS, J, KK, LDWORK, LWKOPT, NB,
+ $ NBMIN, NX
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA, ZHER2K, ZHETD2, ZLATRD
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ INTEGER ILAENV
+ EXTERNAL LSAME, ILAENV
+* ..
+* .. Executable Statements ..
+*
+* Test the input parameters
+*
+ INFO = 0
+ UPPER = LSAME( UPLO, 'U' )
+ LQUERY = ( LWORK.EQ.-1 )
+ IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 ) THEN
+ INFO = -2
+ ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+ INFO = -4
+ ELSE IF( LWORK.LT.1 .AND. .NOT.LQUERY ) THEN
+ INFO = -9
+ END IF
+*
+ IF( INFO.EQ.0 ) THEN
+*
+* Determine the block size.
+*
+ NB = ILAENV( 1, 'ZHETRD', UPLO, N, -1, -1, -1 )
+ LWKOPT = N*NB
+ WORK( 1 ) = LWKOPT
+ END IF
+*
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZHETRD', -INFO )
+ RETURN
+ ELSE IF( LQUERY ) THEN
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.EQ.0 ) THEN
+ WORK( 1 ) = 1
+ RETURN
+ END IF
+*
+ NX = N
+ IWS = 1
+ IF( NB.GT.1 .AND. NB.LT.N ) THEN
+*
+* Determine when to cross over from blocked to unblocked code
+* (last block is always handled by unblocked code).
+*
+ NX = MAX( NB, ILAENV( 3, 'ZHETRD', UPLO, N, -1, -1, -1 ) )
+ IF( NX.LT.N ) THEN
+*
+* Determine if workspace is large enough for blocked code.
+*
+ LDWORK = N
+ IWS = LDWORK*NB
+ IF( LWORK.LT.IWS ) THEN
+*
+* Not enough workspace to use optimal NB: determine the
+* minimum value of NB, and reduce NB or force use of
+* unblocked code by setting NX = N.
+*
+ NB = MAX( LWORK / LDWORK, 1 )
+ NBMIN = ILAENV( 2, 'ZHETRD', UPLO, N, -1, -1, -1 )
+ IF( NB.LT.NBMIN )
+ $ NX = N
+ END IF
+ ELSE
+ NX = N
+ END IF
+ ELSE
+ NB = 1
+ END IF
+*
+ IF( UPPER ) THEN
+*
+* Reduce the upper triangle of A.
+* Columns 1:kk are handled by the unblocked method.
+*
+ KK = N - ( ( N-NX+NB-1 ) / NB )*NB
+ DO 20 I = N - NB + 1, KK + 1, -NB
+*
+* Reduce columns i:i+nb-1 to tridiagonal form and form the
+* matrix W which is needed to update the unreduced part of
+* the matrix
+*
+ CALL ZLATRD( UPLO, I+NB-1, NB, A, LDA, E, TAU, WORK,
+ $ LDWORK )
+*
+* Update the unreduced submatrix A(1:i-1,1:i-1), using an
+* update of the form: A := A - V*W**H - W*V**H
+*
+ CALL ZHER2K( UPLO, 'No transpose', I-1, NB, -CONE,
+ $ A( 1, I ), LDA, WORK, LDWORK, ONE, A, LDA )
+*
+* Copy superdiagonal elements back into A, and diagonal
+* elements into D
+*
+ DO 10 J = I, I + NB - 1
+ A( J-1, J ) = E( J-1 )
+ D( J ) = A( J, J )
+ 10 CONTINUE
+ 20 CONTINUE
+*
+* Use unblocked code to reduce the last or only block
+*
+ CALL ZHETD2( UPLO, KK, A, LDA, D, E, TAU, IINFO )
+ ELSE
+*
+* Reduce the lower triangle of A
+*
+ DO 40 I = 1, N - NX, NB
+*
+* Reduce columns i:i+nb-1 to tridiagonal form and form the
+* matrix W which is needed to update the unreduced part of
+* the matrix
+*
+ CALL ZLATRD( UPLO, N-I+1, NB, A( I, I ), LDA, E( I ),
+ $ TAU( I ), WORK, LDWORK )
+*
+* Update the unreduced submatrix A(i+nb:n,i+nb:n), using
+* an update of the form: A := A - V*W**H - W*V**H
+*
+ CALL ZHER2K( UPLO, 'No transpose', N-I-NB+1, NB, -CONE,
+ $ A( I+NB, I ), LDA, WORK( NB+1 ), LDWORK, ONE,
+ $ A( I+NB, I+NB ), LDA )
+*
+* Copy subdiagonal elements back into A, and diagonal
+* elements into D
+*
+ DO 30 J = I, I + NB - 1
+ A( J+1, J ) = E( J )
+ D( J ) = A( J, J )
+ 30 CONTINUE
+ 40 CONTINUE
+*
+* Use unblocked code to reduce the last or only block
+*
+ CALL ZHETD2( UPLO, N-I+1, A( I, I ), LDA, D( I ), E( I ),
+ $ TAU( I ), IINFO )
+ END IF
+*
+ WORK( 1 ) = LWKOPT
+ RETURN
+*
+* End of ZHETRD
+*
+ END
diff --git a/lib/linalg/zlacgv.f b/lib/linalg/zlacgv.f
new file mode 100644
index 0000000000000000000000000000000000000000..315c4de5ce103048eeab7d103a20a8978de13005
--- /dev/null
+++ b/lib/linalg/zlacgv.f
@@ -0,0 +1,116 @@
+*> \brief \b ZLACGV conjugates a complex vector.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLACGV + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlacgv.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlacgv.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlacgv.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZLACGV( N, X, INCX )
+*
+* .. Scalar Arguments ..
+* INTEGER INCX, N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 X( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLACGV conjugates a complex vector of length N.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The length of the vector X. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] X
+*> \verbatim
+*> X is COMPLEX*16 array, dimension
+*> (1+(N-1)*abs(INCX))
+*> On entry, the vector of length N to be conjugated.
+*> On exit, X is overwritten with conjg(X).
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*> INCX is INTEGER
+*> The spacing between successive elements of X.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+* =====================================================================
+ SUBROUTINE ZLACGV( N, X, INCX )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ INTEGER INCX, N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 X( * )
+* ..
+*
+* =====================================================================
+*
+* .. Local Scalars ..
+ INTEGER I, IOFF
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DCONJG
+* ..
+* .. Executable Statements ..
+*
+ IF( INCX.EQ.1 ) THEN
+ DO 10 I = 1, N
+ X( I ) = DCONJG( X( I ) )
+ 10 CONTINUE
+ ELSE
+ IOFF = 1
+ IF( INCX.LT.0 )
+ $ IOFF = 1 - ( N-1 )*INCX
+ DO 20 I = 1, N
+ X( IOFF ) = DCONJG( X( IOFF ) )
+ IOFF = IOFF + INCX
+ 20 CONTINUE
+ END IF
+ RETURN
+*
+* End of ZLACGV
+*
+ END
diff --git a/lib/linalg/zladiv.f b/lib/linalg/zladiv.f
new file mode 100644
index 0000000000000000000000000000000000000000..8f01fe3e63b2296c728d402a7d776f40b2c27539
--- /dev/null
+++ b/lib/linalg/zladiv.f
@@ -0,0 +1,97 @@
+*> \brief \b ZLADIV performs complex division in real arithmetic, avoiding unnecessary overflow.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLADIV + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zladiv.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zladiv.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zladiv.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* COMPLEX*16 FUNCTION ZLADIV( X, Y )
+*
+* .. Scalar Arguments ..
+* COMPLEX*16 X, Y
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLADIV := X / Y, where X and Y are complex. The computation of X / Y
+*> will not overflow on an intermediary step unless the results
+*> overflows.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] X
+*> \verbatim
+*> X is COMPLEX*16
+*> \endverbatim
+*>
+*> \param[in] Y
+*> \verbatim
+*> Y is COMPLEX*16
+*> The complex scalars X and Y.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+* =====================================================================
+ COMPLEX*16 FUNCTION ZLADIV( X, Y )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ COMPLEX*16 X, Y
+* ..
+*
+* =====================================================================
+*
+* .. Local Scalars ..
+ DOUBLE PRECISION ZI, ZR
+* ..
+* .. External Subroutines ..
+ EXTERNAL DLADIV
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DBLE, DCMPLX, DIMAG
+* ..
+* .. Executable Statements ..
+*
+ CALL DLADIV( DBLE( X ), DIMAG( X ), DBLE( Y ), DIMAG( Y ), ZR,
+ $ ZI )
+ ZLADIV = DCMPLX( ZR, ZI )
+*
+ RETURN
+*
+* End of ZLADIV
+*
+ END
diff --git a/lib/linalg/zlanhe.f b/lib/linalg/zlanhe.f
new file mode 100644
index 0000000000000000000000000000000000000000..3093a151afe516731e2b2ccfb438407b0da3dbce
--- /dev/null
+++ b/lib/linalg/zlanhe.f
@@ -0,0 +1,258 @@
+*> \brief \b ZLANHE returns the value of the 1-norm, or the Frobenius norm, or the infinity norm, or the element of largest absolute value of a complex Hermitian matrix.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLANHE + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlanhe.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlanhe.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlanhe.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* DOUBLE PRECISION FUNCTION ZLANHE( NORM, UPLO, N, A, LDA, WORK )
+*
+* .. Scalar Arguments ..
+* CHARACTER NORM, UPLO
+* INTEGER LDA, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION WORK( * )
+* COMPLEX*16 A( LDA, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLANHE returns the value of the one norm, or the Frobenius norm, or
+*> the infinity norm, or the element of largest absolute value of a
+*> complex hermitian matrix A.
+*> \endverbatim
+*>
+*> \return ZLANHE
+*> \verbatim
+*>
+*> ZLANHE = ( max(abs(A(i,j))), NORM = 'M' or 'm'
+*> (
+*> ( norm1(A), NORM = '1', 'O' or 'o'
+*> (
+*> ( normI(A), NORM = 'I' or 'i'
+*> (
+*> ( normF(A), NORM = 'F', 'f', 'E' or 'e'
+*>
+*> where norm1 denotes the one norm of a matrix (maximum column sum),
+*> normI denotes the infinity norm of a matrix (maximum row sum) and
+*> normF denotes the Frobenius norm of a matrix (square root of sum of
+*> squares). Note that max(abs(A(i,j))) is not a consistent matrix norm.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] NORM
+*> \verbatim
+*> NORM is CHARACTER*1
+*> Specifies the value to be returned in ZLANHE as described
+*> above.
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> Specifies whether the upper or lower triangular part of the
+*> hermitian matrix A is to be referenced.
+*> = 'U': Upper triangular part of A is referenced
+*> = 'L': Lower triangular part of A is referenced
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrix A. N >= 0. When N = 0, ZLANHE is
+*> set to zero.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> The hermitian matrix A. If UPLO = 'U', the leading n by n
+*> upper triangular part of A contains the upper triangular part
+*> of the matrix A, and the strictly lower triangular part of A
+*> is not referenced. If UPLO = 'L', the leading n by n lower
+*> triangular part of A contains the lower triangular part of
+*> the matrix A, and the strictly upper triangular part of A is
+*> not referenced. Note that the imaginary parts of the diagonal
+*> elements need not be set and are assumed to be zero.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(N,1).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is DOUBLE PRECISION array, dimension (MAX(1,LWORK)),
+*> where LWORK >= N when NORM = 'I' or '1' or 'O'; otherwise,
+*> WORK is not referenced.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16HEauxiliary
+*
+* =====================================================================
+ DOUBLE PRECISION FUNCTION ZLANHE( NORM, UPLO, N, A, LDA, WORK )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ CHARACTER NORM, UPLO
+ INTEGER LDA, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION WORK( * )
+ COMPLEX*16 A( LDA, * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ONE, ZERO
+ PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 )
+* ..
+* .. Local Scalars ..
+ INTEGER I, J
+ DOUBLE PRECISION ABSA, SCALE, SUM, VALUE
+* ..
+* .. External Functions ..
+ LOGICAL LSAME, DISNAN
+ EXTERNAL LSAME, DISNAN
+* ..
+* .. External Subroutines ..
+ EXTERNAL ZLASSQ
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC ABS, DBLE, SQRT
+* ..
+* .. Executable Statements ..
+*
+ IF( N.EQ.0 ) THEN
+ VALUE = ZERO
+ ELSE IF( LSAME( NORM, 'M' ) ) THEN
+*
+* Find max(abs(A(i,j))).
+*
+ VALUE = ZERO
+ IF( LSAME( UPLO, 'U' ) ) THEN
+ DO 20 J = 1, N
+ DO 10 I = 1, J - 1
+ SUM = ABS( A( I, J ) )
+ IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+ 10 CONTINUE
+ SUM = ABS( DBLE( A( J, J ) ) )
+ IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+ 20 CONTINUE
+ ELSE
+ DO 40 J = 1, N
+ SUM = ABS( DBLE( A( J, J ) ) )
+ IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+ DO 30 I = J + 1, N
+ SUM = ABS( A( I, J ) )
+ IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+ 30 CONTINUE
+ 40 CONTINUE
+ END IF
+ ELSE IF( ( LSAME( NORM, 'I' ) ) .OR. ( LSAME( NORM, 'O' ) ) .OR.
+ $ ( NORM.EQ.'1' ) ) THEN
+*
+* Find normI(A) ( = norm1(A), since A is hermitian).
+*
+ VALUE = ZERO
+ IF( LSAME( UPLO, 'U' ) ) THEN
+ DO 60 J = 1, N
+ SUM = ZERO
+ DO 50 I = 1, J - 1
+ ABSA = ABS( A( I, J ) )
+ SUM = SUM + ABSA
+ WORK( I ) = WORK( I ) + ABSA
+ 50 CONTINUE
+ WORK( J ) = SUM + ABS( DBLE( A( J, J ) ) )
+ 60 CONTINUE
+ DO 70 I = 1, N
+ SUM = WORK( I )
+ IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+ 70 CONTINUE
+ ELSE
+ DO 80 I = 1, N
+ WORK( I ) = ZERO
+ 80 CONTINUE
+ DO 100 J = 1, N
+ SUM = WORK( J ) + ABS( DBLE( A( J, J ) ) )
+ DO 90 I = J + 1, N
+ ABSA = ABS( A( I, J ) )
+ SUM = SUM + ABSA
+ WORK( I ) = WORK( I ) + ABSA
+ 90 CONTINUE
+ IF( VALUE .LT. SUM .OR. DISNAN( SUM ) ) VALUE = SUM
+ 100 CONTINUE
+ END IF
+ ELSE IF( ( LSAME( NORM, 'F' ) ) .OR. ( LSAME( NORM, 'E' ) ) ) THEN
+*
+* Find normF(A).
+*
+ SCALE = ZERO
+ SUM = ONE
+ IF( LSAME( UPLO, 'U' ) ) THEN
+ DO 110 J = 2, N
+ CALL ZLASSQ( J-1, A( 1, J ), 1, SCALE, SUM )
+ 110 CONTINUE
+ ELSE
+ DO 120 J = 1, N - 1
+ CALL ZLASSQ( N-J, A( J+1, J ), 1, SCALE, SUM )
+ 120 CONTINUE
+ END IF
+ SUM = 2*SUM
+ DO 130 I = 1, N
+ IF( DBLE( A( I, I ) ).NE.ZERO ) THEN
+ ABSA = ABS( DBLE( A( I, I ) ) )
+ IF( SCALE.LT.ABSA ) THEN
+ SUM = ONE + SUM*( SCALE / ABSA )**2
+ SCALE = ABSA
+ ELSE
+ SUM = SUM + ( ABSA / SCALE )**2
+ END IF
+ END IF
+ 130 CONTINUE
+ VALUE = SCALE*SQRT( SUM )
+ END IF
+*
+ ZLANHE = VALUE
+ RETURN
+*
+* End of ZLANHE
+*
+ END
diff --git a/lib/linalg/zlarf.f b/lib/linalg/zlarf.f
new file mode 100644
index 0000000000000000000000000000000000000000..f51e1d73831544937bfb8f5f66c83bbb0edf6a8e
--- /dev/null
+++ b/lib/linalg/zlarf.f
@@ -0,0 +1,232 @@
+*> \brief \b ZLARF applies an elementary reflector to a general rectangular matrix.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLARF + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlarf.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlarf.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlarf.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
+*
+* .. Scalar Arguments ..
+* CHARACTER SIDE
+* INTEGER INCV, LDC, M, N
+* COMPLEX*16 TAU
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 C( LDC, * ), V( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLARF applies a complex elementary reflector H to a complex M-by-N
+*> matrix C, from either the left or the right. H is represented in the
+*> form
+*>
+*> H = I - tau * v * v**H
+*>
+*> where tau is a complex scalar and v is a complex vector.
+*>
+*> If tau = 0, then H is taken to be the unit matrix.
+*>
+*> To apply H**H, supply conjg(tau) instead
+*> tau.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*> SIDE is CHARACTER*1
+*> = 'L': form H * C
+*> = 'R': form C * H
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix C.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix C.
+*> \endverbatim
+*>
+*> \param[in] V
+*> \verbatim
+*> V is COMPLEX*16 array, dimension
+*> (1 + (M-1)*abs(INCV)) if SIDE = 'L'
+*> or (1 + (N-1)*abs(INCV)) if SIDE = 'R'
+*> The vector v in the representation of H. V is not used if
+*> TAU = 0.
+*> \endverbatim
+*>
+*> \param[in] INCV
+*> \verbatim
+*> INCV is INTEGER
+*> The increment between elements of v. INCV <> 0.
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is COMPLEX*16
+*> The value tau in the representation of H.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*> C is COMPLEX*16 array, dimension (LDC,N)
+*> On entry, the M-by-N matrix C.
+*> On exit, C is overwritten by the matrix H * C if SIDE = 'L',
+*> or C * H if SIDE = 'R'.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*> LDC is INTEGER
+*> The leading dimension of the array C. LDC >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is COMPLEX*16 array, dimension
+*> (N) if SIDE = 'L'
+*> or (M) if SIDE = 'R'
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+* =====================================================================
+ SUBROUTINE ZLARF( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ CHARACTER SIDE
+ INTEGER INCV, LDC, M, N
+ COMPLEX*16 TAU
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 C( LDC, * ), V( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ONE, ZERO
+ PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
+ $ ZERO = ( 0.0D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ LOGICAL APPLYLEFT
+ INTEGER I, LASTV, LASTC
+* ..
+* .. External Subroutines ..
+ EXTERNAL ZGEMV, ZGERC
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ INTEGER ILAZLR, ILAZLC
+ EXTERNAL LSAME, ILAZLR, ILAZLC
+* ..
+* .. Executable Statements ..
+*
+ APPLYLEFT = LSAME( SIDE, 'L' )
+ LASTV = 0
+ LASTC = 0
+ IF( TAU.NE.ZERO ) THEN
+* Set up variables for scanning V. LASTV begins pointing to the end
+* of V.
+ IF( APPLYLEFT ) THEN
+ LASTV = M
+ ELSE
+ LASTV = N
+ END IF
+ IF( INCV.GT.0 ) THEN
+ I = 1 + (LASTV-1) * INCV
+ ELSE
+ I = 1
+ END IF
+* Look for the last non-zero row in V.
+ DO WHILE( LASTV.GT.0 .AND. V( I ).EQ.ZERO )
+ LASTV = LASTV - 1
+ I = I - INCV
+ END DO
+ IF( APPLYLEFT ) THEN
+* Scan for the last non-zero column in C(1:lastv,:).
+ LASTC = ILAZLC(LASTV, N, C, LDC)
+ ELSE
+* Scan for the last non-zero row in C(:,1:lastv).
+ LASTC = ILAZLR(M, LASTV, C, LDC)
+ END IF
+ END IF
+* Note that lastc.eq.0 renders the BLAS operations null; no special
+* case is needed at this level.
+ IF( APPLYLEFT ) THEN
+*
+* Form H * C
+*
+ IF( LASTV.GT.0 ) THEN
+*
+* w(1:lastc,1) := C(1:lastv,1:lastc)**H * v(1:lastv,1)
+*
+ CALL ZGEMV( 'Conjugate transpose', LASTV, LASTC, ONE,
+ $ C, LDC, V, INCV, ZERO, WORK, 1 )
+*
+* C(1:lastv,1:lastc) := C(...) - v(1:lastv,1) * w(1:lastc,1)**H
+*
+ CALL ZGERC( LASTV, LASTC, -TAU, V, INCV, WORK, 1, C, LDC )
+ END IF
+ ELSE
+*
+* Form C * H
+*
+ IF( LASTV.GT.0 ) THEN
+*
+* w(1:lastc,1) := C(1:lastc,1:lastv) * v(1:lastv,1)
+*
+ CALL ZGEMV( 'No transpose', LASTC, LASTV, ONE, C, LDC,
+ $ V, INCV, ZERO, WORK, 1 )
+*
+* C(1:lastc,1:lastv) := C(...) - w(1:lastc,1) * v(1:lastv,1)**H
+*
+ CALL ZGERC( LASTC, LASTV, -TAU, WORK, 1, V, INCV, C, LDC )
+ END IF
+ END IF
+ RETURN
+*
+* End of ZLARF
+*
+ END
diff --git a/lib/linalg/zlarfb.f b/lib/linalg/zlarfb.f
new file mode 100644
index 0000000000000000000000000000000000000000..99490f5827ffad2e19c79cf4da285dd6e4f8b681
--- /dev/null
+++ b/lib/linalg/zlarfb.f
@@ -0,0 +1,769 @@
+*> \brief \b ZLARFB applies a block reflector or its conjugate-transpose to a general rectangular matrix.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLARFB + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlarfb.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlarfb.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlarfb.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZLARFB( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV,
+* T, LDT, C, LDC, WORK, LDWORK )
+*
+* .. Scalar Arguments ..
+* CHARACTER DIRECT, SIDE, STOREV, TRANS
+* INTEGER K, LDC, LDT, LDV, LDWORK, M, N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 C( LDC, * ), T( LDT, * ), V( LDV, * ),
+* $ WORK( LDWORK, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLARFB applies a complex block reflector H or its transpose H**H to a
+*> complex M-by-N matrix C, from either the left or the right.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*> SIDE is CHARACTER*1
+*> = 'L': apply H or H**H from the Left
+*> = 'R': apply H or H**H from the Right
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*> TRANS is CHARACTER*1
+*> = 'N': apply H (No transpose)
+*> = 'C': apply H**H (Conjugate transpose)
+*> \endverbatim
+*>
+*> \param[in] DIRECT
+*> \verbatim
+*> DIRECT is CHARACTER*1
+*> Indicates how H is formed from a product of elementary
+*> reflectors
+*> = 'F': H = H(1) H(2) . . . H(k) (Forward)
+*> = 'B': H = H(k) . . . H(2) H(1) (Backward)
+*> \endverbatim
+*>
+*> \param[in] STOREV
+*> \verbatim
+*> STOREV is CHARACTER*1
+*> Indicates how the vectors which define the elementary
+*> reflectors are stored:
+*> = 'C': Columnwise
+*> = 'R': Rowwise
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix C.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix C.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> The order of the matrix T (= the number of elementary
+*> reflectors whose product defines the block reflector).
+*> \endverbatim
+*>
+*> \param[in] V
+*> \verbatim
+*> V is COMPLEX*16 array, dimension
+*> (LDV,K) if STOREV = 'C'
+*> (LDV,M) if STOREV = 'R' and SIDE = 'L'
+*> (LDV,N) if STOREV = 'R' and SIDE = 'R'
+*> See Further Details.
+*> \endverbatim
+*>
+*> \param[in] LDV
+*> \verbatim
+*> LDV is INTEGER
+*> The leading dimension of the array V.
+*> If STOREV = 'C' and SIDE = 'L', LDV >= max(1,M);
+*> if STOREV = 'C' and SIDE = 'R', LDV >= max(1,N);
+*> if STOREV = 'R', LDV >= K.
+*> \endverbatim
+*>
+*> \param[in] T
+*> \verbatim
+*> T is COMPLEX*16 array, dimension (LDT,K)
+*> The triangular K-by-K matrix T in the representation of the
+*> block reflector.
+*> \endverbatim
+*>
+*> \param[in] LDT
+*> \verbatim
+*> LDT is INTEGER
+*> The leading dimension of the array T. LDT >= K.
+*> \endverbatim
+*>
+*> \param[in,out] C
+*> \verbatim
+*> C is COMPLEX*16 array, dimension (LDC,N)
+*> On entry, the M-by-N matrix C.
+*> On exit, C is overwritten by H*C or H**H*C or C*H or C*H**H.
+*> \endverbatim
+*>
+*> \param[in] LDC
+*> \verbatim
+*> LDC is INTEGER
+*> The leading dimension of the array C. LDC >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is COMPLEX*16 array, dimension (LDWORK,K)
+*> \endverbatim
+*>
+*> \param[in] LDWORK
+*> \verbatim
+*> LDWORK is INTEGER
+*> The leading dimension of the array WORK.
+*> If SIDE = 'L', LDWORK >= max(1,N);
+*> if SIDE = 'R', LDWORK >= max(1,M).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> The shape of the matrix V and the storage of the vectors which define
+*> the H(i) is best illustrated by the following example with n = 5 and
+*> k = 3. The elements equal to 1 are not stored; the corresponding
+*> array elements are modified but restored on exit. The rest of the
+*> array is not used.
+*>
+*> DIRECT = 'F' and STOREV = 'C': DIRECT = 'F' and STOREV = 'R':
+*>
+*> V = ( 1 ) V = ( 1 v1 v1 v1 v1 )
+*> ( v1 1 ) ( 1 v2 v2 v2 )
+*> ( v1 v2 1 ) ( 1 v3 v3 )
+*> ( v1 v2 v3 )
+*> ( v1 v2 v3 )
+*>
+*> DIRECT = 'B' and STOREV = 'C': DIRECT = 'B' and STOREV = 'R':
+*>
+*> V = ( v1 v2 v3 ) V = ( v1 v1 1 )
+*> ( v1 v2 v3 ) ( v2 v2 v2 1 )
+*> ( 1 v2 v3 ) ( v3 v3 v3 v3 1 )
+*> ( 1 v3 )
+*> ( 1 )
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZLARFB( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV,
+ $ T, LDT, C, LDC, WORK, LDWORK )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ CHARACTER DIRECT, SIDE, STOREV, TRANS
+ INTEGER K, LDC, LDT, LDV, LDWORK, M, N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 C( LDC, * ), T( LDT, * ), V( LDV, * ),
+ $ WORK( LDWORK, * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ONE
+ PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ CHARACTER TRANST
+ INTEGER I, J, LASTV, LASTC
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ INTEGER ILAZLR, ILAZLC
+ EXTERNAL LSAME, ILAZLR, ILAZLC
+* ..
+* .. External Subroutines ..
+ EXTERNAL ZCOPY, ZGEMM, ZLACGV, ZTRMM
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DCONJG
+* ..
+* .. Executable Statements ..
+*
+* Quick return if possible
+*
+ IF( M.LE.0 .OR. N.LE.0 )
+ $ RETURN
+*
+ IF( LSAME( TRANS, 'N' ) ) THEN
+ TRANST = 'C'
+ ELSE
+ TRANST = 'N'
+ END IF
+*
+ IF( LSAME( STOREV, 'C' ) ) THEN
+*
+ IF( LSAME( DIRECT, 'F' ) ) THEN
+*
+* Let V = ( V1 ) (first K rows)
+* ( V2 )
+* where V1 is unit lower triangular.
+*
+ IF( LSAME( SIDE, 'L' ) ) THEN
+*
+* Form H * C or H**H * C where C = ( C1 )
+* ( C2 )
+*
+ LASTV = MAX( K, ILAZLR( M, K, V, LDV ) )
+ LASTC = ILAZLC( LASTV, N, C, LDC )
+*
+* W := C**H * V = (C1**H * V1 + C2**H * V2) (stored in WORK)
+*
+* W := C1**H
+*
+ DO 10 J = 1, K
+ CALL ZCOPY( LASTC, C( J, 1 ), LDC, WORK( 1, J ), 1 )
+ CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
+ 10 CONTINUE
+*
+* W := W * V1
+*
+ CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
+ $ LASTC, K, ONE, V, LDV, WORK, LDWORK )
+ IF( LASTV.GT.K ) THEN
+*
+* W := W + C2**H *V2
+*
+ CALL ZGEMM( 'Conjugate transpose', 'No transpose',
+ $ LASTC, K, LASTV-K, ONE, C( K+1, 1 ), LDC,
+ $ V( K+1, 1 ), LDV, ONE, WORK, LDWORK )
+ END IF
+*
+* W := W * T**H or W * T
+*
+ CALL ZTRMM( 'Right', 'Upper', TRANST, 'Non-unit',
+ $ LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+* C := C - V * W**H
+*
+ IF( M.GT.K ) THEN
+*
+* C2 := C2 - V2 * W**H
+*
+ CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+ $ LASTV-K, LASTC, K,
+ $ -ONE, V( K+1, 1 ), LDV, WORK, LDWORK,
+ $ ONE, C( K+1, 1 ), LDC )
+ END IF
+*
+* W := W * V1**H
+*
+ CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
+ $ 'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
+*
+* C1 := C1 - W**H
+*
+ DO 30 J = 1, K
+ DO 20 I = 1, LASTC
+ C( J, I ) = C( J, I ) - DCONJG( WORK( I, J ) )
+ 20 CONTINUE
+ 30 CONTINUE
+*
+ ELSE IF( LSAME( SIDE, 'R' ) ) THEN
+*
+* Form C * H or C * H**H where C = ( C1 C2 )
+*
+ LASTV = MAX( K, ILAZLR( N, K, V, LDV ) )
+ LASTC = ILAZLR( M, LASTV, C, LDC )
+*
+* W := C * V = (C1*V1 + C2*V2) (stored in WORK)
+*
+* W := C1
+*
+ DO 40 J = 1, K
+ CALL ZCOPY( LASTC, C( 1, J ), 1, WORK( 1, J ), 1 )
+ 40 CONTINUE
+*
+* W := W * V1
+*
+ CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
+ $ LASTC, K, ONE, V, LDV, WORK, LDWORK )
+ IF( LASTV.GT.K ) THEN
+*
+* W := W + C2 * V2
+*
+ CALL ZGEMM( 'No transpose', 'No transpose',
+ $ LASTC, K, LASTV-K,
+ $ ONE, C( 1, K+1 ), LDC, V( K+1, 1 ), LDV,
+ $ ONE, WORK, LDWORK )
+ END IF
+*
+* W := W * T or W * T**H
+*
+ CALL ZTRMM( 'Right', 'Upper', TRANS, 'Non-unit',
+ $ LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+* C := C - W * V**H
+*
+ IF( LASTV.GT.K ) THEN
+*
+* C2 := C2 - W * V2**H
+*
+ CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+ $ LASTC, LASTV-K, K,
+ $ -ONE, WORK, LDWORK, V( K+1, 1 ), LDV,
+ $ ONE, C( 1, K+1 ), LDC )
+ END IF
+*
+* W := W * V1**H
+*
+ CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
+ $ 'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
+*
+* C1 := C1 - W
+*
+ DO 60 J = 1, K
+ DO 50 I = 1, LASTC
+ C( I, J ) = C( I, J ) - WORK( I, J )
+ 50 CONTINUE
+ 60 CONTINUE
+ END IF
+*
+ ELSE
+*
+* Let V = ( V1 )
+* ( V2 ) (last K rows)
+* where V2 is unit upper triangular.
+*
+ IF( LSAME( SIDE, 'L' ) ) THEN
+*
+* Form H * C or H**H * C where C = ( C1 )
+* ( C2 )
+*
+ LASTC = ILAZLC( M, N, C, LDC )
+*
+* W := C**H * V = (C1**H * V1 + C2**H * V2) (stored in WORK)
+*
+* W := C2**H
+*
+ DO 70 J = 1, K
+ CALL ZCOPY( LASTC, C( M-K+J, 1 ), LDC,
+ $ WORK( 1, J ), 1 )
+ CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
+ 70 CONTINUE
+*
+* W := W * V2
+*
+ CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
+ $ LASTC, K, ONE, V( M-K+1, 1 ), LDV,
+ $ WORK, LDWORK )
+ IF( M.GT.K ) THEN
+*
+* W := W + C1**H*V1
+*
+ CALL ZGEMM( 'Conjugate transpose', 'No transpose',
+ $ LASTC, K, M-K,
+ $ ONE, C, LDC, V, LDV,
+ $ ONE, WORK, LDWORK )
+ END IF
+*
+* W := W * T**H or W * T
+*
+ CALL ZTRMM( 'Right', 'Lower', TRANST, 'Non-unit',
+ $ LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+* C := C - V * W**H
+*
+ IF( M.GT.K ) THEN
+*
+* C1 := C1 - V1 * W**H
+*
+ CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+ $ M-K, LASTC, K,
+ $ -ONE, V, LDV, WORK, LDWORK,
+ $ ONE, C, LDC )
+ END IF
+*
+* W := W * V2**H
+*
+ CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
+ $ 'Unit', LASTC, K, ONE, V( M-K+1, 1 ), LDV,
+ $ WORK, LDWORK )
+*
+* C2 := C2 - W**H
+*
+ DO 90 J = 1, K
+ DO 80 I = 1, LASTC
+ C( M-K+J, I ) = C( M-K+J, I ) -
+ $ DCONJG( WORK( I, J ) )
+ 80 CONTINUE
+ 90 CONTINUE
+*
+ ELSE IF( LSAME( SIDE, 'R' ) ) THEN
+*
+* Form C * H or C * H**H where C = ( C1 C2 )
+*
+ LASTC = ILAZLR( M, N, C, LDC )
+*
+* W := C * V = (C1*V1 + C2*V2) (stored in WORK)
+*
+* W := C2
+*
+ DO 100 J = 1, K
+ CALL ZCOPY( LASTC, C( 1, N-K+J ), 1,
+ $ WORK( 1, J ), 1 )
+ 100 CONTINUE
+*
+* W := W * V2
+*
+ CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
+ $ LASTC, K, ONE, V( N-K+1, 1 ), LDV,
+ $ WORK, LDWORK )
+ IF( N.GT.K ) THEN
+*
+* W := W + C1 * V1
+*
+ CALL ZGEMM( 'No transpose', 'No transpose',
+ $ LASTC, K, N-K,
+ $ ONE, C, LDC, V, LDV, ONE, WORK, LDWORK )
+ END IF
+*
+* W := W * T or W * T**H
+*
+ CALL ZTRMM( 'Right', 'Lower', TRANS, 'Non-unit',
+ $ LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+* C := C - W * V**H
+*
+ IF( N.GT.K ) THEN
+*
+* C1 := C1 - W * V1**H
+*
+ CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+ $ LASTC, N-K, K, -ONE, WORK, LDWORK, V, LDV,
+ $ ONE, C, LDC )
+ END IF
+*
+* W := W * V2**H
+*
+ CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
+ $ 'Unit', LASTC, K, ONE, V( N-K+1, 1 ), LDV,
+ $ WORK, LDWORK )
+*
+* C2 := C2 - W
+*
+ DO 120 J = 1, K
+ DO 110 I = 1, LASTC
+ C( I, N-K+J ) = C( I, N-K+J )
+ $ - WORK( I, J )
+ 110 CONTINUE
+ 120 CONTINUE
+ END IF
+ END IF
+*
+ ELSE IF( LSAME( STOREV, 'R' ) ) THEN
+*
+ IF( LSAME( DIRECT, 'F' ) ) THEN
+*
+* Let V = ( V1 V2 ) (V1: first K columns)
+* where V1 is unit upper triangular.
+*
+ IF( LSAME( SIDE, 'L' ) ) THEN
+*
+* Form H * C or H**H * C where C = ( C1 )
+* ( C2 )
+*
+ LASTV = MAX( K, ILAZLC( K, M, V, LDV ) )
+ LASTC = ILAZLC( LASTV, N, C, LDC )
+*
+* W := C**H * V**H = (C1**H * V1**H + C2**H * V2**H) (stored in WORK)
+*
+* W := C1**H
+*
+ DO 130 J = 1, K
+ CALL ZCOPY( LASTC, C( J, 1 ), LDC, WORK( 1, J ), 1 )
+ CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
+ 130 CONTINUE
+*
+* W := W * V1**H
+*
+ CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
+ $ 'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
+ IF( LASTV.GT.K ) THEN
+*
+* W := W + C2**H*V2**H
+*
+ CALL ZGEMM( 'Conjugate transpose',
+ $ 'Conjugate transpose', LASTC, K, LASTV-K,
+ $ ONE, C( K+1, 1 ), LDC, V( 1, K+1 ), LDV,
+ $ ONE, WORK, LDWORK )
+ END IF
+*
+* W := W * T**H or W * T
+*
+ CALL ZTRMM( 'Right', 'Upper', TRANST, 'Non-unit',
+ $ LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+* C := C - V**H * W**H
+*
+ IF( LASTV.GT.K ) THEN
+*
+* C2 := C2 - V2**H * W**H
+*
+ CALL ZGEMM( 'Conjugate transpose',
+ $ 'Conjugate transpose', LASTV-K, LASTC, K,
+ $ -ONE, V( 1, K+1 ), LDV, WORK, LDWORK,
+ $ ONE, C( K+1, 1 ), LDC )
+ END IF
+*
+* W := W * V1
+*
+ CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
+ $ LASTC, K, ONE, V, LDV, WORK, LDWORK )
+*
+* C1 := C1 - W**H
+*
+ DO 150 J = 1, K
+ DO 140 I = 1, LASTC
+ C( J, I ) = C( J, I ) - DCONJG( WORK( I, J ) )
+ 140 CONTINUE
+ 150 CONTINUE
+*
+ ELSE IF( LSAME( SIDE, 'R' ) ) THEN
+*
+* Form C * H or C * H**H where C = ( C1 C2 )
+*
+ LASTV = MAX( K, ILAZLC( K, N, V, LDV ) )
+ LASTC = ILAZLR( M, LASTV, C, LDC )
+*
+* W := C * V**H = (C1*V1**H + C2*V2**H) (stored in WORK)
+*
+* W := C1
+*
+ DO 160 J = 1, K
+ CALL ZCOPY( LASTC, C( 1, J ), 1, WORK( 1, J ), 1 )
+ 160 CONTINUE
+*
+* W := W * V1**H
+*
+ CALL ZTRMM( 'Right', 'Upper', 'Conjugate transpose',
+ $ 'Unit', LASTC, K, ONE, V, LDV, WORK, LDWORK )
+ IF( LASTV.GT.K ) THEN
+*
+* W := W + C2 * V2**H
+*
+ CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+ $ LASTC, K, LASTV-K, ONE, C( 1, K+1 ), LDC,
+ $ V( 1, K+1 ), LDV, ONE, WORK, LDWORK )
+ END IF
+*
+* W := W * T or W * T**H
+*
+ CALL ZTRMM( 'Right', 'Upper', TRANS, 'Non-unit',
+ $ LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+* C := C - W * V
+*
+ IF( LASTV.GT.K ) THEN
+*
+* C2 := C2 - W * V2
+*
+ CALL ZGEMM( 'No transpose', 'No transpose',
+ $ LASTC, LASTV-K, K,
+ $ -ONE, WORK, LDWORK, V( 1, K+1 ), LDV,
+ $ ONE, C( 1, K+1 ), LDC )
+ END IF
+*
+* W := W * V1
+*
+ CALL ZTRMM( 'Right', 'Upper', 'No transpose', 'Unit',
+ $ LASTC, K, ONE, V, LDV, WORK, LDWORK )
+*
+* C1 := C1 - W
+*
+ DO 180 J = 1, K
+ DO 170 I = 1, LASTC
+ C( I, J ) = C( I, J ) - WORK( I, J )
+ 170 CONTINUE
+ 180 CONTINUE
+*
+ END IF
+*
+ ELSE
+*
+* Let V = ( V1 V2 ) (V2: last K columns)
+* where V2 is unit lower triangular.
+*
+ IF( LSAME( SIDE, 'L' ) ) THEN
+*
+* Form H * C or H**H * C where C = ( C1 )
+* ( C2 )
+*
+ LASTC = ILAZLC( M, N, C, LDC )
+*
+* W := C**H * V**H = (C1**H * V1**H + C2**H * V2**H) (stored in WORK)
+*
+* W := C2**H
+*
+ DO 190 J = 1, K
+ CALL ZCOPY( LASTC, C( M-K+J, 1 ), LDC,
+ $ WORK( 1, J ), 1 )
+ CALL ZLACGV( LASTC, WORK( 1, J ), 1 )
+ 190 CONTINUE
+*
+* W := W * V2**H
+*
+ CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
+ $ 'Unit', LASTC, K, ONE, V( 1, M-K+1 ), LDV,
+ $ WORK, LDWORK )
+ IF( M.GT.K ) THEN
+*
+* W := W + C1**H * V1**H
+*
+ CALL ZGEMM( 'Conjugate transpose',
+ $ 'Conjugate transpose', LASTC, K, M-K,
+ $ ONE, C, LDC, V, LDV, ONE, WORK, LDWORK )
+ END IF
+*
+* W := W * T**H or W * T
+*
+ CALL ZTRMM( 'Right', 'Lower', TRANST, 'Non-unit',
+ $ LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+* C := C - V**H * W**H
+*
+ IF( M.GT.K ) THEN
+*
+* C1 := C1 - V1**H * W**H
+*
+ CALL ZGEMM( 'Conjugate transpose',
+ $ 'Conjugate transpose', M-K, LASTC, K,
+ $ -ONE, V, LDV, WORK, LDWORK, ONE, C, LDC )
+ END IF
+*
+* W := W * V2
+*
+ CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
+ $ LASTC, K, ONE, V( 1, M-K+1 ), LDV,
+ $ WORK, LDWORK )
+*
+* C2 := C2 - W**H
+*
+ DO 210 J = 1, K
+ DO 200 I = 1, LASTC
+ C( M-K+J, I ) = C( M-K+J, I ) -
+ $ DCONJG( WORK( I, J ) )
+ 200 CONTINUE
+ 210 CONTINUE
+*
+ ELSE IF( LSAME( SIDE, 'R' ) ) THEN
+*
+* Form C * H or C * H**H where C = ( C1 C2 )
+*
+ LASTC = ILAZLR( M, N, C, LDC )
+*
+* W := C * V**H = (C1*V1**H + C2*V2**H) (stored in WORK)
+*
+* W := C2
+*
+ DO 220 J = 1, K
+ CALL ZCOPY( LASTC, C( 1, N-K+J ), 1,
+ $ WORK( 1, J ), 1 )
+ 220 CONTINUE
+*
+* W := W * V2**H
+*
+ CALL ZTRMM( 'Right', 'Lower', 'Conjugate transpose',
+ $ 'Unit', LASTC, K, ONE, V( 1, N-K+1 ), LDV,
+ $ WORK, LDWORK )
+ IF( N.GT.K ) THEN
+*
+* W := W + C1 * V1**H
+*
+ CALL ZGEMM( 'No transpose', 'Conjugate transpose',
+ $ LASTC, K, N-K, ONE, C, LDC, V, LDV, ONE,
+ $ WORK, LDWORK )
+ END IF
+*
+* W := W * T or W * T**H
+*
+ CALL ZTRMM( 'Right', 'Lower', TRANS, 'Non-unit',
+ $ LASTC, K, ONE, T, LDT, WORK, LDWORK )
+*
+* C := C - W * V
+*
+ IF( N.GT.K ) THEN
+*
+* C1 := C1 - W * V1
+*
+ CALL ZGEMM( 'No transpose', 'No transpose',
+ $ LASTC, N-K, K, -ONE, WORK, LDWORK, V, LDV,
+ $ ONE, C, LDC )
+ END IF
+*
+* W := W * V2
+*
+ CALL ZTRMM( 'Right', 'Lower', 'No transpose', 'Unit',
+ $ LASTC, K, ONE, V( 1, N-K+1 ), LDV,
+ $ WORK, LDWORK )
+*
+* C1 := C1 - W
+*
+ DO 240 J = 1, K
+ DO 230 I = 1, LASTC
+ C( I, N-K+J ) = C( I, N-K+J ) - WORK( I, J )
+ 230 CONTINUE
+ 240 CONTINUE
+*
+ END IF
+*
+ END IF
+ END IF
+*
+ RETURN
+*
+* End of ZLARFB
+*
+ END
diff --git a/lib/linalg/zlarfg.f b/lib/linalg/zlarfg.f
new file mode 100644
index 0000000000000000000000000000000000000000..e37c683fc9acbf85612ff8fb338c2fa3a64944e3
--- /dev/null
+++ b/lib/linalg/zlarfg.f
@@ -0,0 +1,203 @@
+*> \brief \b ZLARFG generates an elementary reflector (Householder matrix).
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLARFG + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlarfg.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlarfg.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlarfg.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZLARFG( N, ALPHA, X, INCX, TAU )
+*
+* .. Scalar Arguments ..
+* INTEGER INCX, N
+* COMPLEX*16 ALPHA, TAU
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 X( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLARFG generates a complex elementary reflector H of order n, such
+*> that
+*>
+*> H**H * ( alpha ) = ( beta ), H**H * H = I.
+*> ( x ) ( 0 )
+*>
+*> where alpha and beta are scalars, with beta real, and x is an
+*> (n-1)-element complex vector. H is represented in the form
+*>
+*> H = I - tau * ( 1 ) * ( 1 v**H ) ,
+*> ( v )
+*>
+*> where tau is a complex scalar and v is a complex (n-1)-element
+*> vector. Note that H is not hermitian.
+*>
+*> If the elements of x are all zero and alpha is real, then tau = 0
+*> and H is taken to be the unit matrix.
+*>
+*> Otherwise 1 <= real(tau) <= 2 and abs(tau-1) <= 1 .
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the elementary reflector.
+*> \endverbatim
+*>
+*> \param[in,out] ALPHA
+*> \verbatim
+*> ALPHA is COMPLEX*16
+*> On entry, the value alpha.
+*> On exit, it is overwritten with the value beta.
+*> \endverbatim
+*>
+*> \param[in,out] X
+*> \verbatim
+*> X is COMPLEX*16 array, dimension
+*> (1+(N-2)*abs(INCX))
+*> On entry, the vector x.
+*> On exit, it is overwritten with the vector v.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*> INCX is INTEGER
+*> The increment between elements of X. INCX > 0.
+*> \endverbatim
+*>
+*> \param[out] TAU
+*> \verbatim
+*> TAU is COMPLEX*16
+*> The value tau.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+* =====================================================================
+ SUBROUTINE ZLARFG( N, ALPHA, X, INCX, TAU )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ INTEGER INCX, N
+ COMPLEX*16 ALPHA, TAU
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 X( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ONE, ZERO
+ PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 )
+* ..
+* .. Local Scalars ..
+ INTEGER J, KNT
+ DOUBLE PRECISION ALPHI, ALPHR, BETA, RSAFMN, SAFMIN, XNORM
+* ..
+* .. External Functions ..
+ DOUBLE PRECISION DLAMCH, DLAPY3, DZNRM2
+ COMPLEX*16 ZLADIV
+ EXTERNAL DLAMCH, DLAPY3, DZNRM2, ZLADIV
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC ABS, DBLE, DCMPLX, DIMAG, SIGN
+* ..
+* .. External Subroutines ..
+ EXTERNAL ZDSCAL, ZSCAL
+* ..
+* .. Executable Statements ..
+*
+ IF( N.LE.0 ) THEN
+ TAU = ZERO
+ RETURN
+ END IF
+*
+ XNORM = DZNRM2( N-1, X, INCX )
+ ALPHR = DBLE( ALPHA )
+ ALPHI = DIMAG( ALPHA )
+*
+ IF( XNORM.EQ.ZERO .AND. ALPHI.EQ.ZERO ) THEN
+*
+* H = I
+*
+ TAU = ZERO
+ ELSE
+*
+* general case
+*
+ BETA = -SIGN( DLAPY3( ALPHR, ALPHI, XNORM ), ALPHR )
+ SAFMIN = DLAMCH( 'S' ) / DLAMCH( 'E' )
+ RSAFMN = ONE / SAFMIN
+*
+ KNT = 0
+ IF( ABS( BETA ).LT.SAFMIN ) THEN
+*
+* XNORM, BETA may be inaccurate; scale X and recompute them
+*
+ 10 CONTINUE
+ KNT = KNT + 1
+ CALL ZDSCAL( N-1, RSAFMN, X, INCX )
+ BETA = BETA*RSAFMN
+ ALPHI = ALPHI*RSAFMN
+ ALPHR = ALPHR*RSAFMN
+ IF( ABS( BETA ).LT.SAFMIN )
+ $ GO TO 10
+*
+* New BETA is at most 1, at least SAFMIN
+*
+ XNORM = DZNRM2( N-1, X, INCX )
+ ALPHA = DCMPLX( ALPHR, ALPHI )
+ BETA = -SIGN( DLAPY3( ALPHR, ALPHI, XNORM ), ALPHR )
+ END IF
+ TAU = DCMPLX( ( BETA-ALPHR ) / BETA, -ALPHI / BETA )
+ ALPHA = ZLADIV( DCMPLX( ONE ), ALPHA-BETA )
+ CALL ZSCAL( N-1, ALPHA, X, INCX )
+*
+* If ALPHA is subnormal, it may lose relative accuracy
+*
+ DO 20 J = 1, KNT
+ BETA = BETA*SAFMIN
+ 20 CONTINUE
+ ALPHA = BETA
+ END IF
+*
+ RETURN
+*
+* End of ZLARFG
+*
+ END
diff --git a/lib/linalg/zlarft.f b/lib/linalg/zlarft.f
new file mode 100644
index 0000000000000000000000000000000000000000..2278d11d2b3d89098c2f3296766a3e0ecd6ea485
--- /dev/null
+++ b/lib/linalg/zlarft.f
@@ -0,0 +1,327 @@
+*> \brief \b ZLARFT forms the triangular factor T of a block reflector H = I - vtvH
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLARFT + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlarft.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlarft.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlarft.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZLARFT( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT )
+*
+* .. Scalar Arguments ..
+* CHARACTER DIRECT, STOREV
+* INTEGER K, LDT, LDV, N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 T( LDT, * ), TAU( * ), V( LDV, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLARFT forms the triangular factor T of a complex block reflector H
+*> of order n, which is defined as a product of k elementary reflectors.
+*>
+*> If DIRECT = 'F', H = H(1) H(2) . . . H(k) and T is upper triangular;
+*>
+*> If DIRECT = 'B', H = H(k) . . . H(2) H(1) and T is lower triangular.
+*>
+*> If STOREV = 'C', the vector which defines the elementary reflector
+*> H(i) is stored in the i-th column of the array V, and
+*>
+*> H = I - V * T * V**H
+*>
+*> If STOREV = 'R', the vector which defines the elementary reflector
+*> H(i) is stored in the i-th row of the array V, and
+*>
+*> H = I - V**H * T * V
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] DIRECT
+*> \verbatim
+*> DIRECT is CHARACTER*1
+*> Specifies the order in which the elementary reflectors are
+*> multiplied to form the block reflector:
+*> = 'F': H = H(1) H(2) . . . H(k) (Forward)
+*> = 'B': H = H(k) . . . H(2) H(1) (Backward)
+*> \endverbatim
+*>
+*> \param[in] STOREV
+*> \verbatim
+*> STOREV is CHARACTER*1
+*> Specifies how the vectors which define the elementary
+*> reflectors are stored (see also Further Details):
+*> = 'C': columnwise
+*> = 'R': rowwise
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the block reflector H. N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> The order of the triangular factor T (= the number of
+*> elementary reflectors). K >= 1.
+*> \endverbatim
+*>
+*> \param[in] V
+*> \verbatim
+*> V is COMPLEX*16 array, dimension
+*> (LDV,K) if STOREV = 'C'
+*> (LDV,N) if STOREV = 'R'
+*> The matrix V. See further details.
+*> \endverbatim
+*>
+*> \param[in] LDV
+*> \verbatim
+*> LDV is INTEGER
+*> The leading dimension of the array V.
+*> If STOREV = 'C', LDV >= max(1,N); if STOREV = 'R', LDV >= K.
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is COMPLEX*16 array, dimension (K)
+*> TAU(i) must contain the scalar factor of the elementary
+*> reflector H(i).
+*> \endverbatim
+*>
+*> \param[out] T
+*> \verbatim
+*> T is COMPLEX*16 array, dimension (LDT,K)
+*> The k by k triangular factor T of the block reflector.
+*> If DIRECT = 'F', T is upper triangular; if DIRECT = 'B', T is
+*> lower triangular. The rest of the array is not used.
+*> \endverbatim
+*>
+*> \param[in] LDT
+*> \verbatim
+*> LDT is INTEGER
+*> The leading dimension of the array T. LDT >= K.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> The shape of the matrix V and the storage of the vectors which define
+*> the H(i) is best illustrated by the following example with n = 5 and
+*> k = 3. The elements equal to 1 are not stored.
+*>
+*> DIRECT = 'F' and STOREV = 'C': DIRECT = 'F' and STOREV = 'R':
+*>
+*> V = ( 1 ) V = ( 1 v1 v1 v1 v1 )
+*> ( v1 1 ) ( 1 v2 v2 v2 )
+*> ( v1 v2 1 ) ( 1 v3 v3 )
+*> ( v1 v2 v3 )
+*> ( v1 v2 v3 )
+*>
+*> DIRECT = 'B' and STOREV = 'C': DIRECT = 'B' and STOREV = 'R':
+*>
+*> V = ( v1 v2 v3 ) V = ( v1 v1 1 )
+*> ( v1 v2 v3 ) ( v2 v2 v2 1 )
+*> ( 1 v2 v3 ) ( v3 v3 v3 v3 1 )
+*> ( 1 v3 )
+*> ( 1 )
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZLARFT( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ CHARACTER DIRECT, STOREV
+ INTEGER K, LDT, LDV, N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 T( LDT, * ), TAU( * ), V( LDV, * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ONE, ZERO
+ PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
+ $ ZERO = ( 0.0D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ INTEGER I, J, PREVLASTV, LASTV
+* ..
+* .. External Subroutines ..
+ EXTERNAL ZGEMV, ZLACGV, ZTRMV
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. Executable Statements ..
+*
+* Quick return if possible
+*
+ IF( N.EQ.0 )
+ $ RETURN
+*
+ IF( LSAME( DIRECT, 'F' ) ) THEN
+ PREVLASTV = N
+ DO I = 1, K
+ PREVLASTV = MAX( PREVLASTV, I )
+ IF( TAU( I ).EQ.ZERO ) THEN
+*
+* H(i) = I
+*
+ DO J = 1, I
+ T( J, I ) = ZERO
+ END DO
+ ELSE
+*
+* general case
+*
+ IF( LSAME( STOREV, 'C' ) ) THEN
+* Skip any trailing zeros.
+ DO LASTV = N, I+1, -1
+ IF( V( LASTV, I ).NE.ZERO ) EXIT
+ END DO
+ DO J = 1, I-1
+ T( J, I ) = -TAU( I ) * CONJG( V( I , J ) )
+ END DO
+ J = MIN( LASTV, PREVLASTV )
+*
+* T(1:i-1,i) := - tau(i) * V(i:j,1:i-1)**H * V(i:j,i)
+*
+ CALL ZGEMV( 'Conjugate transpose', J-I, I-1,
+ $ -TAU( I ), V( I+1, 1 ), LDV,
+ $ V( I+1, I ), 1, ONE, T( 1, I ), 1 )
+ ELSE
+* Skip any trailing zeros.
+ DO LASTV = N, I+1, -1
+ IF( V( I, LASTV ).NE.ZERO ) EXIT
+ END DO
+ DO J = 1, I-1
+ T( J, I ) = -TAU( I ) * V( J , I )
+ END DO
+ J = MIN( LASTV, PREVLASTV )
+*
+* T(1:i-1,i) := - tau(i) * V(1:i-1,i:j) * V(i,i:j)**H
+*
+ CALL ZGEMM( 'N', 'C', I-1, 1, J-I, -TAU( I ),
+ $ V( 1, I+1 ), LDV, V( I, I+1 ), LDV,
+ $ ONE, T( 1, I ), LDT )
+ END IF
+*
+* T(1:i-1,i) := T(1:i-1,1:i-1) * T(1:i-1,i)
+*
+ CALL ZTRMV( 'Upper', 'No transpose', 'Non-unit', I-1, T,
+ $ LDT, T( 1, I ), 1 )
+ T( I, I ) = TAU( I )
+ IF( I.GT.1 ) THEN
+ PREVLASTV = MAX( PREVLASTV, LASTV )
+ ELSE
+ PREVLASTV = LASTV
+ END IF
+ END IF
+ END DO
+ ELSE
+ PREVLASTV = 1
+ DO I = K, 1, -1
+ IF( TAU( I ).EQ.ZERO ) THEN
+*
+* H(i) = I
+*
+ DO J = I, K
+ T( J, I ) = ZERO
+ END DO
+ ELSE
+*
+* general case
+*
+ IF( I.LT.K ) THEN
+ IF( LSAME( STOREV, 'C' ) ) THEN
+* Skip any leading zeros.
+ DO LASTV = 1, I-1
+ IF( V( LASTV, I ).NE.ZERO ) EXIT
+ END DO
+ DO J = I+1, K
+ T( J, I ) = -TAU( I ) * CONJG( V( N-K+I , J ) )
+ END DO
+ J = MAX( LASTV, PREVLASTV )
+*
+* T(i+1:k,i) = -tau(i) * V(j:n-k+i,i+1:k)**H * V(j:n-k+i,i)
+*
+ CALL ZGEMV( 'Conjugate transpose', N-K+I-J, K-I,
+ $ -TAU( I ), V( J, I+1 ), LDV, V( J, I ),
+ $ 1, ONE, T( I+1, I ), 1 )
+ ELSE
+* Skip any leading zeros.
+ DO LASTV = 1, I-1
+ IF( V( I, LASTV ).NE.ZERO ) EXIT
+ END DO
+ DO J = I+1, K
+ T( J, I ) = -TAU( I ) * V( J, N-K+I )
+ END DO
+ J = MAX( LASTV, PREVLASTV )
+*
+* T(i+1:k,i) = -tau(i) * V(i+1:k,j:n-k+i) * V(i,j:n-k+i)**H
+*
+ CALL ZGEMM( 'N', 'C', K-I, 1, N-K+I-J, -TAU( I ),
+ $ V( I+1, J ), LDV, V( I, J ), LDV,
+ $ ONE, T( I+1, I ), LDT )
+ END IF
+*
+* T(i+1:k,i) := T(i+1:k,i+1:k) * T(i+1:k,i)
+*
+ CALL ZTRMV( 'Lower', 'No transpose', 'Non-unit', K-I,
+ $ T( I+1, I+1 ), LDT, T( I+1, I ), 1 )
+ IF( I.GT.1 ) THEN
+ PREVLASTV = MIN( PREVLASTV, LASTV )
+ ELSE
+ PREVLASTV = LASTV
+ END IF
+ END IF
+ T( I, I ) = TAU( I )
+ END IF
+ END DO
+ END IF
+ RETURN
+*
+* End of ZLARFT
+*
+ END
diff --git a/lib/linalg/zlascl.f b/lib/linalg/zlascl.f
new file mode 100644
index 0000000000000000000000000000000000000000..51a4f0f61494c3507dde135c77a2efa21c1d8053
--- /dev/null
+++ b/lib/linalg/zlascl.f
@@ -0,0 +1,364 @@
+*> \brief \b ZLASCL multiplies a general rectangular matrix by a real scalar defined as cto/cfrom.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLASCL + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlascl.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlascl.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlascl.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
+*
+* .. Scalar Arguments ..
+* CHARACTER TYPE
+* INTEGER INFO, KL, KU, LDA, M, N
+* DOUBLE PRECISION CFROM, CTO
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A( LDA, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLASCL multiplies the M by N complex matrix A by the real scalar
+*> CTO/CFROM. This is done without over/underflow as long as the final
+*> result CTO*A(I,J)/CFROM does not over/underflow. TYPE specifies that
+*> A may be full, upper triangular, lower triangular, upper Hessenberg,
+*> or banded.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] TYPE
+*> \verbatim
+*> TYPE is CHARACTER*1
+*> TYPE indices the storage type of the input matrix.
+*> = 'G': A is a full matrix.
+*> = 'L': A is a lower triangular matrix.
+*> = 'U': A is an upper triangular matrix.
+*> = 'H': A is an upper Hessenberg matrix.
+*> = 'B': A is a symmetric band matrix with lower bandwidth KL
+*> and upper bandwidth KU and with the only the lower
+*> half stored.
+*> = 'Q': A is a symmetric band matrix with lower bandwidth KL
+*> and upper bandwidth KU and with the only the upper
+*> half stored.
+*> = 'Z': A is a band matrix with lower bandwidth KL and upper
+*> bandwidth KU. See ZGBTRF for storage details.
+*> \endverbatim
+*>
+*> \param[in] KL
+*> \verbatim
+*> KL is INTEGER
+*> The lower bandwidth of A. Referenced only if TYPE = 'B',
+*> 'Q' or 'Z'.
+*> \endverbatim
+*>
+*> \param[in] KU
+*> \verbatim
+*> KU is INTEGER
+*> The upper bandwidth of A. Referenced only if TYPE = 'B',
+*> 'Q' or 'Z'.
+*> \endverbatim
+*>
+*> \param[in] CFROM
+*> \verbatim
+*> CFROM is DOUBLE PRECISION
+*> \endverbatim
+*>
+*> \param[in] CTO
+*> \verbatim
+*> CTO is DOUBLE PRECISION
+*>
+*> The matrix A is multiplied by CTO/CFROM. A(I,J) is computed
+*> without over/underflow if the final result CTO*A(I,J)/CFROM
+*> can be represented without over/underflow. CFROM must be
+*> nonzero.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix A. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix A. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> The matrix to be multiplied by CTO/CFROM. See TYPE for the
+*> storage type.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> 0 - successful exit
+*> <0 - if INFO = -i, the i-th argument had an illegal value.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+* =====================================================================
+ SUBROUTINE ZLASCL( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ CHARACTER TYPE
+ INTEGER INFO, KL, KU, LDA, M, N
+ DOUBLE PRECISION CFROM, CTO
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A( LDA, * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ZERO, ONE
+ PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0 )
+* ..
+* .. Local Scalars ..
+ LOGICAL DONE
+ INTEGER I, ITYPE, J, K1, K2, K3, K4
+ DOUBLE PRECISION BIGNUM, CFROM1, CFROMC, CTO1, CTOC, MUL, SMLNUM
+* ..
+* .. External Functions ..
+ LOGICAL LSAME, DISNAN
+ DOUBLE PRECISION DLAMCH
+ EXTERNAL LSAME, DLAMCH, DISNAN
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC ABS, MAX, MIN
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA
+* ..
+* .. Executable Statements ..
+*
+* Test the input arguments
+*
+ INFO = 0
+*
+ IF( LSAME( TYPE, 'G' ) ) THEN
+ ITYPE = 0
+ ELSE IF( LSAME( TYPE, 'L' ) ) THEN
+ ITYPE = 1
+ ELSE IF( LSAME( TYPE, 'U' ) ) THEN
+ ITYPE = 2
+ ELSE IF( LSAME( TYPE, 'H' ) ) THEN
+ ITYPE = 3
+ ELSE IF( LSAME( TYPE, 'B' ) ) THEN
+ ITYPE = 4
+ ELSE IF( LSAME( TYPE, 'Q' ) ) THEN
+ ITYPE = 5
+ ELSE IF( LSAME( TYPE, 'Z' ) ) THEN
+ ITYPE = 6
+ ELSE
+ ITYPE = -1
+ END IF
+*
+ IF( ITYPE.EQ.-1 ) THEN
+ INFO = -1
+ ELSE IF( CFROM.EQ.ZERO .OR. DISNAN(CFROM) ) THEN
+ INFO = -4
+ ELSE IF( DISNAN(CTO) ) THEN
+ INFO = -5
+ ELSE IF( M.LT.0 ) THEN
+ INFO = -6
+ ELSE IF( N.LT.0 .OR. ( ITYPE.EQ.4 .AND. N.NE.M ) .OR.
+ $ ( ITYPE.EQ.5 .AND. N.NE.M ) ) THEN
+ INFO = -7
+ ELSE IF( ITYPE.LE.3 .AND. LDA.LT.MAX( 1, M ) ) THEN
+ INFO = -9
+ ELSE IF( ITYPE.GE.4 ) THEN
+ IF( KL.LT.0 .OR. KL.GT.MAX( M-1, 0 ) ) THEN
+ INFO = -2
+ ELSE IF( KU.LT.0 .OR. KU.GT.MAX( N-1, 0 ) .OR.
+ $ ( ( ITYPE.EQ.4 .OR. ITYPE.EQ.5 ) .AND. KL.NE.KU ) )
+ $ THEN
+ INFO = -3
+ ELSE IF( ( ITYPE.EQ.4 .AND. LDA.LT.KL+1 ) .OR.
+ $ ( ITYPE.EQ.5 .AND. LDA.LT.KU+1 ) .OR.
+ $ ( ITYPE.EQ.6 .AND. LDA.LT.2*KL+KU+1 ) ) THEN
+ INFO = -9
+ END IF
+ END IF
+*
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZLASCL', -INFO )
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.EQ.0 .OR. M.EQ.0 )
+ $ RETURN
+*
+* Get machine parameters
+*
+ SMLNUM = DLAMCH( 'S' )
+ BIGNUM = ONE / SMLNUM
+*
+ CFROMC = CFROM
+ CTOC = CTO
+*
+ 10 CONTINUE
+ CFROM1 = CFROMC*SMLNUM
+ IF( CFROM1.EQ.CFROMC ) THEN
+! CFROMC is an inf. Multiply by a correctly signed zero for
+! finite CTOC, or a NaN if CTOC is infinite.
+ MUL = CTOC / CFROMC
+ DONE = .TRUE.
+ CTO1 = CTOC
+ ELSE
+ CTO1 = CTOC / BIGNUM
+ IF( CTO1.EQ.CTOC ) THEN
+! CTOC is either 0 or an inf. In both cases, CTOC itself
+! serves as the correct multiplication factor.
+ MUL = CTOC
+ DONE = .TRUE.
+ CFROMC = ONE
+ ELSE IF( ABS( CFROM1 ).GT.ABS( CTOC ) .AND. CTOC.NE.ZERO ) THEN
+ MUL = SMLNUM
+ DONE = .FALSE.
+ CFROMC = CFROM1
+ ELSE IF( ABS( CTO1 ).GT.ABS( CFROMC ) ) THEN
+ MUL = BIGNUM
+ DONE = .FALSE.
+ CTOC = CTO1
+ ELSE
+ MUL = CTOC / CFROMC
+ DONE = .TRUE.
+ END IF
+ END IF
+*
+ IF( ITYPE.EQ.0 ) THEN
+*
+* Full matrix
+*
+ DO 30 J = 1, N
+ DO 20 I = 1, M
+ A( I, J ) = A( I, J )*MUL
+ 20 CONTINUE
+ 30 CONTINUE
+*
+ ELSE IF( ITYPE.EQ.1 ) THEN
+*
+* Lower triangular matrix
+*
+ DO 50 J = 1, N
+ DO 40 I = J, M
+ A( I, J ) = A( I, J )*MUL
+ 40 CONTINUE
+ 50 CONTINUE
+*
+ ELSE IF( ITYPE.EQ.2 ) THEN
+*
+* Upper triangular matrix
+*
+ DO 70 J = 1, N
+ DO 60 I = 1, MIN( J, M )
+ A( I, J ) = A( I, J )*MUL
+ 60 CONTINUE
+ 70 CONTINUE
+*
+ ELSE IF( ITYPE.EQ.3 ) THEN
+*
+* Upper Hessenberg matrix
+*
+ DO 90 J = 1, N
+ DO 80 I = 1, MIN( J+1, M )
+ A( I, J ) = A( I, J )*MUL
+ 80 CONTINUE
+ 90 CONTINUE
+*
+ ELSE IF( ITYPE.EQ.4 ) THEN
+*
+* Lower half of a symmetric band matrix
+*
+ K3 = KL + 1
+ K4 = N + 1
+ DO 110 J = 1, N
+ DO 100 I = 1, MIN( K3, K4-J )
+ A( I, J ) = A( I, J )*MUL
+ 100 CONTINUE
+ 110 CONTINUE
+*
+ ELSE IF( ITYPE.EQ.5 ) THEN
+*
+* Upper half of a symmetric band matrix
+*
+ K1 = KU + 2
+ K3 = KU + 1
+ DO 130 J = 1, N
+ DO 120 I = MAX( K1-J, 1 ), K3
+ A( I, J ) = A( I, J )*MUL
+ 120 CONTINUE
+ 130 CONTINUE
+*
+ ELSE IF( ITYPE.EQ.6 ) THEN
+*
+* Band matrix
+*
+ K1 = KL + KU + 2
+ K2 = KL + 1
+ K3 = 2*KL + KU + 1
+ K4 = KL + KU + 1 + M
+ DO 150 J = 1, N
+ DO 140 I = MAX( K1-J, K2 ), MIN( K3, K4-J )
+ A( I, J ) = A( I, J )*MUL
+ 140 CONTINUE
+ 150 CONTINUE
+*
+ END IF
+*
+ IF( .NOT.DONE )
+ $ GO TO 10
+*
+ RETURN
+*
+* End of ZLASCL
+*
+ END
diff --git a/lib/linalg/zlaset.f b/lib/linalg/zlaset.f
new file mode 100644
index 0000000000000000000000000000000000000000..11f82361b741c14ee49356042759aadddc4f3b34
--- /dev/null
+++ b/lib/linalg/zlaset.f
@@ -0,0 +1,184 @@
+*> \brief \b ZLASET initializes the off-diagonal elements and the diagonal elements of a matrix to given values.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLASET + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlaset.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlaset.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlaset.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
+*
+* .. Scalar Arguments ..
+* CHARACTER UPLO
+* INTEGER LDA, M, N
+* COMPLEX*16 ALPHA, BETA
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A( LDA, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLASET initializes a 2-D array A to BETA on the diagonal and
+*> ALPHA on the offdiagonals.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> Specifies the part of the matrix A to be set.
+*> = 'U': Upper triangular part is set. The lower triangle
+*> is unchanged.
+*> = 'L': Lower triangular part is set. The upper triangle
+*> is unchanged.
+*> Otherwise: All of the matrix A is set.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> On entry, M specifies the number of rows of A.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> On entry, N specifies the number of columns of A.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*> ALPHA is COMPLEX*16
+*> All the offdiagonal array elements are set to ALPHA.
+*> \endverbatim
+*>
+*> \param[in] BETA
+*> \verbatim
+*> BETA is COMPLEX*16
+*> All the diagonal array elements are set to BETA.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> On entry, the m by n matrix A.
+*> On exit, A(i,j) = ALPHA, 1 <= i <= m, 1 <= j <= n, i.ne.j;
+*> A(i,i) = BETA , 1 <= i <= min(m,n)
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+* =====================================================================
+ SUBROUTINE ZLASET( UPLO, M, N, ALPHA, BETA, A, LDA )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ CHARACTER UPLO
+ INTEGER LDA, M, N
+ COMPLEX*16 ALPHA, BETA
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A( LDA, * )
+* ..
+*
+* =====================================================================
+*
+* .. Local Scalars ..
+ INTEGER I, J
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MIN
+* ..
+* .. Executable Statements ..
+*
+ IF( LSAME( UPLO, 'U' ) ) THEN
+*
+* Set the diagonal to BETA and the strictly upper triangular
+* part of the array to ALPHA.
+*
+ DO 20 J = 2, N
+ DO 10 I = 1, MIN( J-1, M )
+ A( I, J ) = ALPHA
+ 10 CONTINUE
+ 20 CONTINUE
+ DO 30 I = 1, MIN( N, M )
+ A( I, I ) = BETA
+ 30 CONTINUE
+*
+ ELSE IF( LSAME( UPLO, 'L' ) ) THEN
+*
+* Set the diagonal to BETA and the strictly lower triangular
+* part of the array to ALPHA.
+*
+ DO 50 J = 1, MIN( M, N )
+ DO 40 I = J + 1, M
+ A( I, J ) = ALPHA
+ 40 CONTINUE
+ 50 CONTINUE
+ DO 60 I = 1, MIN( N, M )
+ A( I, I ) = BETA
+ 60 CONTINUE
+*
+ ELSE
+*
+* Set the array to BETA on the diagonal and ALPHA on the
+* offdiagonal.
+*
+ DO 80 J = 1, N
+ DO 70 I = 1, M
+ A( I, J ) = ALPHA
+ 70 CONTINUE
+ 80 CONTINUE
+ DO 90 I = 1, MIN( M, N )
+ A( I, I ) = BETA
+ 90 CONTINUE
+ END IF
+*
+ RETURN
+*
+* End of ZLASET
+*
+ END
diff --git a/lib/linalg/zlasr.f b/lib/linalg/zlasr.f
new file mode 100644
index 0000000000000000000000000000000000000000..5243d8304a953a7d9b47cfdaa41be83b2646907a
--- /dev/null
+++ b/lib/linalg/zlasr.f
@@ -0,0 +1,439 @@
+*> \brief \b ZLASR applies a sequence of plane rotations to a general rectangular matrix.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLASR + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlasr.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlasr.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlasr.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
+*
+* .. Scalar Arguments ..
+* CHARACTER DIRECT, PIVOT, SIDE
+* INTEGER LDA, M, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION C( * ), S( * )
+* COMPLEX*16 A( LDA, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLASR applies a sequence of real plane rotations to a complex matrix
+*> A, from either the left or the right.
+*>
+*> When SIDE = 'L', the transformation takes the form
+*>
+*> A := P*A
+*>
+*> and when SIDE = 'R', the transformation takes the form
+*>
+*> A := A*P**T
+*>
+*> where P is an orthogonal matrix consisting of a sequence of z plane
+*> rotations, with z = M when SIDE = 'L' and z = N when SIDE = 'R',
+*> and P**T is the transpose of P.
+*>
+*> When DIRECT = 'F' (Forward sequence), then
+*>
+*> P = P(z-1) * ... * P(2) * P(1)
+*>
+*> and when DIRECT = 'B' (Backward sequence), then
+*>
+*> P = P(1) * P(2) * ... * P(z-1)
+*>
+*> where P(k) is a plane rotation matrix defined by the 2-by-2 rotation
+*>
+*> R(k) = ( c(k) s(k) )
+*> = ( -s(k) c(k) ).
+*>
+*> When PIVOT = 'V' (Variable pivot), the rotation is performed
+*> for the plane (k,k+1), i.e., P(k) has the form
+*>
+*> P(k) = ( 1 )
+*> ( ... )
+*> ( 1 )
+*> ( c(k) s(k) )
+*> ( -s(k) c(k) )
+*> ( 1 )
+*> ( ... )
+*> ( 1 )
+*>
+*> where R(k) appears as a rank-2 modification to the identity matrix in
+*> rows and columns k and k+1.
+*>
+*> When PIVOT = 'T' (Top pivot), the rotation is performed for the
+*> plane (1,k+1), so P(k) has the form
+*>
+*> P(k) = ( c(k) s(k) )
+*> ( 1 )
+*> ( ... )
+*> ( 1 )
+*> ( -s(k) c(k) )
+*> ( 1 )
+*> ( ... )
+*> ( 1 )
+*>
+*> where R(k) appears in rows and columns 1 and k+1.
+*>
+*> Similarly, when PIVOT = 'B' (Bottom pivot), the rotation is
+*> performed for the plane (k,z), giving P(k) the form
+*>
+*> P(k) = ( 1 )
+*> ( ... )
+*> ( 1 )
+*> ( c(k) s(k) )
+*> ( 1 )
+*> ( ... )
+*> ( 1 )
+*> ( -s(k) c(k) )
+*>
+*> where R(k) appears in rows and columns k and z. The rotations are
+*> performed without ever forming P(k) explicitly.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*> SIDE is CHARACTER*1
+*> Specifies whether the plane rotation matrix P is applied to
+*> A on the left or the right.
+*> = 'L': Left, compute A := P*A
+*> = 'R': Right, compute A:= A*P**T
+*> \endverbatim
+*>
+*> \param[in] PIVOT
+*> \verbatim
+*> PIVOT is CHARACTER*1
+*> Specifies the plane for which P(k) is a plane rotation
+*> matrix.
+*> = 'V': Variable pivot, the plane (k,k+1)
+*> = 'T': Top pivot, the plane (1,k+1)
+*> = 'B': Bottom pivot, the plane (k,z)
+*> \endverbatim
+*>
+*> \param[in] DIRECT
+*> \verbatim
+*> DIRECT is CHARACTER*1
+*> Specifies whether P is a forward or backward sequence of
+*> plane rotations.
+*> = 'F': Forward, P = P(z-1)*...*P(2)*P(1)
+*> = 'B': Backward, P = P(1)*P(2)*...*P(z-1)
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix A. If m <= 1, an immediate
+*> return is effected.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix A. If n <= 1, an
+*> immediate return is effected.
+*> \endverbatim
+*>
+*> \param[in] C
+*> \verbatim
+*> C is DOUBLE PRECISION array, dimension
+*> (M-1) if SIDE = 'L'
+*> (N-1) if SIDE = 'R'
+*> The cosines c(k) of the plane rotations.
+*> \endverbatim
+*>
+*> \param[in] S
+*> \verbatim
+*> S is DOUBLE PRECISION array, dimension
+*> (M-1) if SIDE = 'L'
+*> (N-1) if SIDE = 'R'
+*> The sines s(k) of the plane rotations. The 2-by-2 plane
+*> rotation part of the matrix P(k), R(k), has the form
+*> R(k) = ( c(k) s(k) )
+*> ( -s(k) c(k) ).
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> The M-by-N matrix A. On exit, A is overwritten by P*A if
+*> SIDE = 'R' or by A*P**T if SIDE = 'L'.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+* =====================================================================
+ SUBROUTINE ZLASR( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ CHARACTER DIRECT, PIVOT, SIDE
+ INTEGER LDA, M, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION C( * ), S( * )
+ COMPLEX*16 A( LDA, * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ONE, ZERO
+ PARAMETER ( ONE = 1.0D+0, ZERO = 0.0D+0 )
+* ..
+* .. Local Scalars ..
+ INTEGER I, INFO, J
+ DOUBLE PRECISION CTEMP, STEMP
+ COMPLEX*16 TEMP
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA
+* ..
+* .. Executable Statements ..
+*
+* Test the input parameters
+*
+ INFO = 0
+ IF( .NOT.( LSAME( SIDE, 'L' ) .OR. LSAME( SIDE, 'R' ) ) ) THEN
+ INFO = 1
+ ELSE IF( .NOT.( LSAME( PIVOT, 'V' ) .OR. LSAME( PIVOT,
+ $ 'T' ) .OR. LSAME( PIVOT, 'B' ) ) ) THEN
+ INFO = 2
+ ELSE IF( .NOT.( LSAME( DIRECT, 'F' ) .OR. LSAME( DIRECT, 'B' ) ) )
+ $ THEN
+ INFO = 3
+ ELSE IF( M.LT.0 ) THEN
+ INFO = 4
+ ELSE IF( N.LT.0 ) THEN
+ INFO = 5
+ ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+ INFO = 9
+ END IF
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZLASR ', INFO )
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( ( M.EQ.0 ) .OR. ( N.EQ.0 ) )
+ $ RETURN
+ IF( LSAME( SIDE, 'L' ) ) THEN
+*
+* Form P * A
+*
+ IF( LSAME( PIVOT, 'V' ) ) THEN
+ IF( LSAME( DIRECT, 'F' ) ) THEN
+ DO 20 J = 1, M - 1
+ CTEMP = C( J )
+ STEMP = S( J )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 10 I = 1, N
+ TEMP = A( J+1, I )
+ A( J+1, I ) = CTEMP*TEMP - STEMP*A( J, I )
+ A( J, I ) = STEMP*TEMP + CTEMP*A( J, I )
+ 10 CONTINUE
+ END IF
+ 20 CONTINUE
+ ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+ DO 40 J = M - 1, 1, -1
+ CTEMP = C( J )
+ STEMP = S( J )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 30 I = 1, N
+ TEMP = A( J+1, I )
+ A( J+1, I ) = CTEMP*TEMP - STEMP*A( J, I )
+ A( J, I ) = STEMP*TEMP + CTEMP*A( J, I )
+ 30 CONTINUE
+ END IF
+ 40 CONTINUE
+ END IF
+ ELSE IF( LSAME( PIVOT, 'T' ) ) THEN
+ IF( LSAME( DIRECT, 'F' ) ) THEN
+ DO 60 J = 2, M
+ CTEMP = C( J-1 )
+ STEMP = S( J-1 )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 50 I = 1, N
+ TEMP = A( J, I )
+ A( J, I ) = CTEMP*TEMP - STEMP*A( 1, I )
+ A( 1, I ) = STEMP*TEMP + CTEMP*A( 1, I )
+ 50 CONTINUE
+ END IF
+ 60 CONTINUE
+ ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+ DO 80 J = M, 2, -1
+ CTEMP = C( J-1 )
+ STEMP = S( J-1 )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 70 I = 1, N
+ TEMP = A( J, I )
+ A( J, I ) = CTEMP*TEMP - STEMP*A( 1, I )
+ A( 1, I ) = STEMP*TEMP + CTEMP*A( 1, I )
+ 70 CONTINUE
+ END IF
+ 80 CONTINUE
+ END IF
+ ELSE IF( LSAME( PIVOT, 'B' ) ) THEN
+ IF( LSAME( DIRECT, 'F' ) ) THEN
+ DO 100 J = 1, M - 1
+ CTEMP = C( J )
+ STEMP = S( J )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 90 I = 1, N
+ TEMP = A( J, I )
+ A( J, I ) = STEMP*A( M, I ) + CTEMP*TEMP
+ A( M, I ) = CTEMP*A( M, I ) - STEMP*TEMP
+ 90 CONTINUE
+ END IF
+ 100 CONTINUE
+ ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+ DO 120 J = M - 1, 1, -1
+ CTEMP = C( J )
+ STEMP = S( J )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 110 I = 1, N
+ TEMP = A( J, I )
+ A( J, I ) = STEMP*A( M, I ) + CTEMP*TEMP
+ A( M, I ) = CTEMP*A( M, I ) - STEMP*TEMP
+ 110 CONTINUE
+ END IF
+ 120 CONTINUE
+ END IF
+ END IF
+ ELSE IF( LSAME( SIDE, 'R' ) ) THEN
+*
+* Form A * P**T
+*
+ IF( LSAME( PIVOT, 'V' ) ) THEN
+ IF( LSAME( DIRECT, 'F' ) ) THEN
+ DO 140 J = 1, N - 1
+ CTEMP = C( J )
+ STEMP = S( J )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 130 I = 1, M
+ TEMP = A( I, J+1 )
+ A( I, J+1 ) = CTEMP*TEMP - STEMP*A( I, J )
+ A( I, J ) = STEMP*TEMP + CTEMP*A( I, J )
+ 130 CONTINUE
+ END IF
+ 140 CONTINUE
+ ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+ DO 160 J = N - 1, 1, -1
+ CTEMP = C( J )
+ STEMP = S( J )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 150 I = 1, M
+ TEMP = A( I, J+1 )
+ A( I, J+1 ) = CTEMP*TEMP - STEMP*A( I, J )
+ A( I, J ) = STEMP*TEMP + CTEMP*A( I, J )
+ 150 CONTINUE
+ END IF
+ 160 CONTINUE
+ END IF
+ ELSE IF( LSAME( PIVOT, 'T' ) ) THEN
+ IF( LSAME( DIRECT, 'F' ) ) THEN
+ DO 180 J = 2, N
+ CTEMP = C( J-1 )
+ STEMP = S( J-1 )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 170 I = 1, M
+ TEMP = A( I, J )
+ A( I, J ) = CTEMP*TEMP - STEMP*A( I, 1 )
+ A( I, 1 ) = STEMP*TEMP + CTEMP*A( I, 1 )
+ 170 CONTINUE
+ END IF
+ 180 CONTINUE
+ ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+ DO 200 J = N, 2, -1
+ CTEMP = C( J-1 )
+ STEMP = S( J-1 )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 190 I = 1, M
+ TEMP = A( I, J )
+ A( I, J ) = CTEMP*TEMP - STEMP*A( I, 1 )
+ A( I, 1 ) = STEMP*TEMP + CTEMP*A( I, 1 )
+ 190 CONTINUE
+ END IF
+ 200 CONTINUE
+ END IF
+ ELSE IF( LSAME( PIVOT, 'B' ) ) THEN
+ IF( LSAME( DIRECT, 'F' ) ) THEN
+ DO 220 J = 1, N - 1
+ CTEMP = C( J )
+ STEMP = S( J )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 210 I = 1, M
+ TEMP = A( I, J )
+ A( I, J ) = STEMP*A( I, N ) + CTEMP*TEMP
+ A( I, N ) = CTEMP*A( I, N ) - STEMP*TEMP
+ 210 CONTINUE
+ END IF
+ 220 CONTINUE
+ ELSE IF( LSAME( DIRECT, 'B' ) ) THEN
+ DO 240 J = N - 1, 1, -1
+ CTEMP = C( J )
+ STEMP = S( J )
+ IF( ( CTEMP.NE.ONE ) .OR. ( STEMP.NE.ZERO ) ) THEN
+ DO 230 I = 1, M
+ TEMP = A( I, J )
+ A( I, J ) = STEMP*A( I, N ) + CTEMP*TEMP
+ A( I, N ) = CTEMP*A( I, N ) - STEMP*TEMP
+ 230 CONTINUE
+ END IF
+ 240 CONTINUE
+ END IF
+ END IF
+ END IF
+*
+ RETURN
+*
+* End of ZLASR
+*
+ END
diff --git a/lib/linalg/zlassq.f b/lib/linalg/zlassq.f
new file mode 100644
index 0000000000000000000000000000000000000000..5b7e66c30bd421e41b836e4262903dc952022712
--- /dev/null
+++ b/lib/linalg/zlassq.f
@@ -0,0 +1,168 @@
+*> \brief \b ZLASSQ updates a sum of squares represented in scaled form.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLASSQ + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlassq.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlassq.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlassq.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZLASSQ( N, X, INCX, SCALE, SUMSQ )
+*
+* .. Scalar Arguments ..
+* INTEGER INCX, N
+* DOUBLE PRECISION SCALE, SUMSQ
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 X( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLASSQ returns the values scl and ssq such that
+*>
+*> ( scl**2 )*ssq = x( 1 )**2 +...+ x( n )**2 + ( scale**2 )*sumsq,
+*>
+*> where x( i ) = abs( X( 1 + ( i - 1 )*INCX ) ). The value of sumsq is
+*> assumed to be at least unity and the value of ssq will then satisfy
+*>
+*> 1.0 .le. ssq .le. ( sumsq + 2*n ).
+*>
+*> scale is assumed to be non-negative and scl returns the value
+*>
+*> scl = max( scale, abs( real( x( i ) ) ), abs( aimag( x( i ) ) ) ),
+*> i
+*>
+*> scale and sumsq must be supplied in SCALE and SUMSQ respectively.
+*> SCALE and SUMSQ are overwritten by scl and ssq respectively.
+*>
+*> The routine makes only one pass through the vector X.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of elements to be used from the vector X.
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*> X is COMPLEX*16 array, dimension (N)
+*> The vector x as described above.
+*> x( i ) = X( 1 + ( i - 1 )*INCX ), 1 <= i <= n.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*> INCX is INTEGER
+*> The increment between successive values of the vector X.
+*> INCX > 0.
+*> \endverbatim
+*>
+*> \param[in,out] SCALE
+*> \verbatim
+*> SCALE is DOUBLE PRECISION
+*> On entry, the value scale in the equation above.
+*> On exit, SCALE is overwritten with the value scl .
+*> \endverbatim
+*>
+*> \param[in,out] SUMSQ
+*> \verbatim
+*> SUMSQ is DOUBLE PRECISION
+*> On entry, the value sumsq in the equation above.
+*> On exit, SUMSQ is overwritten with the value ssq .
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+* =====================================================================
+ SUBROUTINE ZLASSQ( N, X, INCX, SCALE, SUMSQ )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ INTEGER INCX, N
+ DOUBLE PRECISION SCALE, SUMSQ
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 X( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ZERO
+ PARAMETER ( ZERO = 0.0D+0 )
+* ..
+* .. Local Scalars ..
+ INTEGER IX
+ DOUBLE PRECISION TEMP1
+* ..
+* .. External Functions ..
+ LOGICAL DISNAN
+ EXTERNAL DISNAN
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC ABS, DBLE, DIMAG
+* ..
+* .. Executable Statements ..
+*
+ IF( N.GT.0 ) THEN
+ DO 10 IX = 1, 1 + ( N-1 )*INCX, INCX
+ TEMP1 = ABS( DBLE( X( IX ) ) )
+ IF( TEMP1.GT.ZERO.OR.DISNAN( TEMP1 ) ) THEN
+ IF( SCALE.LT.TEMP1 ) THEN
+ SUMSQ = 1 + SUMSQ*( SCALE / TEMP1 )**2
+ SCALE = TEMP1
+ ELSE
+ SUMSQ = SUMSQ + ( TEMP1 / SCALE )**2
+ END IF
+ END IF
+ TEMP1 = ABS( DIMAG( X( IX ) ) )
+ IF( TEMP1.GT.ZERO.OR.DISNAN( TEMP1 ) ) THEN
+ IF( SCALE.LT.TEMP1 ) THEN
+ SUMSQ = 1 + SUMSQ*( SCALE / TEMP1 )**2
+ SCALE = TEMP1
+ ELSE
+ SUMSQ = SUMSQ + ( TEMP1 / SCALE )**2
+ END IF
+ END IF
+ 10 CONTINUE
+ END IF
+*
+ RETURN
+*
+* End of ZLASSQ
+*
+ END
diff --git a/lib/linalg/zlatrd.f b/lib/linalg/zlatrd.f
new file mode 100644
index 0000000000000000000000000000000000000000..619d7280c482270f6117235e941bf529e347ebc0
--- /dev/null
+++ b/lib/linalg/zlatrd.f
@@ -0,0 +1,358 @@
+*> \brief \b ZLATRD reduces the first nb rows and columns of a symmetric/Hermitian matrix A to real tridiagonal form by an unitary similarity transformation.
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZLATRD + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zlatrd.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zlatrd.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zlatrd.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZLATRD( UPLO, N, NB, A, LDA, E, TAU, W, LDW )
+*
+* .. Scalar Arguments ..
+* CHARACTER UPLO
+* INTEGER LDA, LDW, N, NB
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION E( * )
+* COMPLEX*16 A( LDA, * ), TAU( * ), W( LDW, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZLATRD reduces NB rows and columns of a complex Hermitian matrix A to
+*> Hermitian tridiagonal form by a unitary similarity
+*> transformation Q**H * A * Q, and returns the matrices V and W which are
+*> needed to apply the transformation to the unreduced part of A.
+*>
+*> If UPLO = 'U', ZLATRD reduces the last NB rows and columns of a
+*> matrix, of which the upper triangle is supplied;
+*> if UPLO = 'L', ZLATRD reduces the first NB rows and columns of a
+*> matrix, of which the lower triangle is supplied.
+*>
+*> This is an auxiliary routine called by ZHETRD.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> Specifies whether the upper or lower triangular part of the
+*> Hermitian matrix A is stored:
+*> = 'U': Upper triangular
+*> = 'L': Lower triangular
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrix A.
+*> \endverbatim
+*>
+*> \param[in] NB
+*> \verbatim
+*> NB is INTEGER
+*> The number of rows and columns to be reduced.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> On entry, the Hermitian matrix A. If UPLO = 'U', the leading
+*> n-by-n upper triangular part of A contains the upper
+*> triangular part of the matrix A, and the strictly lower
+*> triangular part of A is not referenced. If UPLO = 'L', the
+*> leading n-by-n lower triangular part of A contains the lower
+*> triangular part of the matrix A, and the strictly upper
+*> triangular part of A is not referenced.
+*> On exit:
+*> if UPLO = 'U', the last NB columns have been reduced to
+*> tridiagonal form, with the diagonal elements overwriting
+*> the diagonal elements of A; the elements above the diagonal
+*> with the array TAU, represent the unitary matrix Q as a
+*> product of elementary reflectors;
+*> if UPLO = 'L', the first NB columns have been reduced to
+*> tridiagonal form, with the diagonal elements overwriting
+*> the diagonal elements of A; the elements below the diagonal
+*> with the array TAU, represent the unitary matrix Q as a
+*> product of elementary reflectors.
+*> See Further Details.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] E
+*> \verbatim
+*> E is DOUBLE PRECISION array, dimension (N-1)
+*> If UPLO = 'U', E(n-nb:n-1) contains the superdiagonal
+*> elements of the last NB columns of the reduced matrix;
+*> if UPLO = 'L', E(1:nb) contains the subdiagonal elements of
+*> the first NB columns of the reduced matrix.
+*> \endverbatim
+*>
+*> \param[out] TAU
+*> \verbatim
+*> TAU is COMPLEX*16 array, dimension (N-1)
+*> The scalar factors of the elementary reflectors, stored in
+*> TAU(n-nb:n-1) if UPLO = 'U', and in TAU(1:nb) if UPLO = 'L'.
+*> See Further Details.
+*> \endverbatim
+*>
+*> \param[out] W
+*> \verbatim
+*> W is COMPLEX*16 array, dimension (LDW,NB)
+*> The n-by-nb matrix W required to update the unreduced part
+*> of A.
+*> \endverbatim
+*>
+*> \param[in] LDW
+*> \verbatim
+*> LDW is INTEGER
+*> The leading dimension of the array W. LDW >= max(1,N).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERauxiliary
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> If UPLO = 'U', the matrix Q is represented as a product of elementary
+*> reflectors
+*>
+*> Q = H(n) H(n-1) . . . H(n-nb+1).
+*>
+*> Each H(i) has the form
+*>
+*> H(i) = I - tau * v * v**H
+*>
+*> where tau is a complex scalar, and v is a complex vector with
+*> v(i:n) = 0 and v(i-1) = 1; v(1:i-1) is stored on exit in A(1:i-1,i),
+*> and tau in TAU(i-1).
+*>
+*> If UPLO = 'L', the matrix Q is represented as a product of elementary
+*> reflectors
+*>
+*> Q = H(1) H(2) . . . H(nb).
+*>
+*> Each H(i) has the form
+*>
+*> H(i) = I - tau * v * v**H
+*>
+*> where tau is a complex scalar, and v is a complex vector with
+*> v(1:i) = 0 and v(i+1) = 1; v(i+1:n) is stored on exit in A(i+1:n,i),
+*> and tau in TAU(i).
+*>
+*> The elements of the vectors v together form the n-by-nb matrix V
+*> which is needed, with W, to apply the transformation to the unreduced
+*> part of the matrix, using a Hermitian rank-2k update of the form:
+*> A := A - V*W**H - W*V**H.
+*>
+*> The contents of A on exit are illustrated by the following examples
+*> with n = 5 and nb = 2:
+*>
+*> if UPLO = 'U': if UPLO = 'L':
+*>
+*> ( a a a v4 v5 ) ( d )
+*> ( a a v4 v5 ) ( 1 d )
+*> ( a 1 v5 ) ( v1 1 a )
+*> ( d 1 ) ( v1 v2 a a )
+*> ( d ) ( v1 v2 a a a )
+*>
+*> where d denotes a diagonal element of the reduced matrix, a denotes
+*> an element of the original matrix that is unchanged, and vi denotes
+*> an element of the vector defining H(i).
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZLATRD( UPLO, N, NB, A, LDA, E, TAU, W, LDW )
+*
+* -- LAPACK auxiliary routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ CHARACTER UPLO
+ INTEGER LDA, LDW, N, NB
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION E( * )
+ COMPLEX*16 A( LDA, * ), TAU( * ), W( LDW, * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ZERO, ONE, HALF
+ PARAMETER ( ZERO = ( 0.0D+0, 0.0D+0 ),
+ $ ONE = ( 1.0D+0, 0.0D+0 ),
+ $ HALF = ( 0.5D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ INTEGER I, IW
+ COMPLEX*16 ALPHA
+* ..
+* .. External Subroutines ..
+ EXTERNAL ZAXPY, ZGEMV, ZHEMV, ZLACGV, ZLARFG, ZSCAL
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ COMPLEX*16 ZDOTC
+ EXTERNAL LSAME, ZDOTC
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DBLE, MIN
+* ..
+* .. Executable Statements ..
+*
+* Quick return if possible
+*
+ IF( N.LE.0 )
+ $ RETURN
+*
+ IF( LSAME( UPLO, 'U' ) ) THEN
+*
+* Reduce last NB columns of upper triangle
+*
+ DO 10 I = N, N - NB + 1, -1
+ IW = I - N + NB
+ IF( I.LT.N ) THEN
+*
+* Update A(1:i,i)
+*
+ A( I, I ) = DBLE( A( I, I ) )
+ CALL ZLACGV( N-I, W( I, IW+1 ), LDW )
+ CALL ZGEMV( 'No transpose', I, N-I, -ONE, A( 1, I+1 ),
+ $ LDA, W( I, IW+1 ), LDW, ONE, A( 1, I ), 1 )
+ CALL ZLACGV( N-I, W( I, IW+1 ), LDW )
+ CALL ZLACGV( N-I, A( I, I+1 ), LDA )
+ CALL ZGEMV( 'No transpose', I, N-I, -ONE, W( 1, IW+1 ),
+ $ LDW, A( I, I+1 ), LDA, ONE, A( 1, I ), 1 )
+ CALL ZLACGV( N-I, A( I, I+1 ), LDA )
+ A( I, I ) = DBLE( A( I, I ) )
+ END IF
+ IF( I.GT.1 ) THEN
+*
+* Generate elementary reflector H(i) to annihilate
+* A(1:i-2,i)
+*
+ ALPHA = A( I-1, I )
+ CALL ZLARFG( I-1, ALPHA, A( 1, I ), 1, TAU( I-1 ) )
+ E( I-1 ) = ALPHA
+ A( I-1, I ) = ONE
+*
+* Compute W(1:i-1,i)
+*
+ CALL ZHEMV( 'Upper', I-1, ONE, A, LDA, A( 1, I ), 1,
+ $ ZERO, W( 1, IW ), 1 )
+ IF( I.LT.N ) THEN
+ CALL ZGEMV( 'Conjugate transpose', I-1, N-I, ONE,
+ $ W( 1, IW+1 ), LDW, A( 1, I ), 1, ZERO,
+ $ W( I+1, IW ), 1 )
+ CALL ZGEMV( 'No transpose', I-1, N-I, -ONE,
+ $ A( 1, I+1 ), LDA, W( I+1, IW ), 1, ONE,
+ $ W( 1, IW ), 1 )
+ CALL ZGEMV( 'Conjugate transpose', I-1, N-I, ONE,
+ $ A( 1, I+1 ), LDA, A( 1, I ), 1, ZERO,
+ $ W( I+1, IW ), 1 )
+ CALL ZGEMV( 'No transpose', I-1, N-I, -ONE,
+ $ W( 1, IW+1 ), LDW, W( I+1, IW ), 1, ONE,
+ $ W( 1, IW ), 1 )
+ END IF
+ CALL ZSCAL( I-1, TAU( I-1 ), W( 1, IW ), 1 )
+ ALPHA = -HALF*TAU( I-1 )*ZDOTC( I-1, W( 1, IW ), 1,
+ $ A( 1, I ), 1 )
+ CALL ZAXPY( I-1, ALPHA, A( 1, I ), 1, W( 1, IW ), 1 )
+ END IF
+*
+ 10 CONTINUE
+ ELSE
+*
+* Reduce first NB columns of lower triangle
+*
+ DO 20 I = 1, NB
+*
+* Update A(i:n,i)
+*
+ A( I, I ) = DBLE( A( I, I ) )
+ CALL ZLACGV( I-1, W( I, 1 ), LDW )
+ CALL ZGEMV( 'No transpose', N-I+1, I-1, -ONE, A( I, 1 ),
+ $ LDA, W( I, 1 ), LDW, ONE, A( I, I ), 1 )
+ CALL ZLACGV( I-1, W( I, 1 ), LDW )
+ CALL ZLACGV( I-1, A( I, 1 ), LDA )
+ CALL ZGEMV( 'No transpose', N-I+1, I-1, -ONE, W( I, 1 ),
+ $ LDW, A( I, 1 ), LDA, ONE, A( I, I ), 1 )
+ CALL ZLACGV( I-1, A( I, 1 ), LDA )
+ A( I, I ) = DBLE( A( I, I ) )
+ IF( I.LT.N ) THEN
+*
+* Generate elementary reflector H(i) to annihilate
+* A(i+2:n,i)
+*
+ ALPHA = A( I+1, I )
+ CALL ZLARFG( N-I, ALPHA, A( MIN( I+2, N ), I ), 1,
+ $ TAU( I ) )
+ E( I ) = ALPHA
+ A( I+1, I ) = ONE
+*
+* Compute W(i+1:n,i)
+*
+ CALL ZHEMV( 'Lower', N-I, ONE, A( I+1, I+1 ), LDA,
+ $ A( I+1, I ), 1, ZERO, W( I+1, I ), 1 )
+ CALL ZGEMV( 'Conjugate transpose', N-I, I-1, ONE,
+ $ W( I+1, 1 ), LDW, A( I+1, I ), 1, ZERO,
+ $ W( 1, I ), 1 )
+ CALL ZGEMV( 'No transpose', N-I, I-1, -ONE, A( I+1, 1 ),
+ $ LDA, W( 1, I ), 1, ONE, W( I+1, I ), 1 )
+ CALL ZGEMV( 'Conjugate transpose', N-I, I-1, ONE,
+ $ A( I+1, 1 ), LDA, A( I+1, I ), 1, ZERO,
+ $ W( 1, I ), 1 )
+ CALL ZGEMV( 'No transpose', N-I, I-1, -ONE, W( I+1, 1 ),
+ $ LDW, W( 1, I ), 1, ONE, W( I+1, I ), 1 )
+ CALL ZSCAL( N-I, TAU( I ), W( I+1, I ), 1 )
+ ALPHA = -HALF*TAU( I )*ZDOTC( N-I, W( I+1, I ), 1,
+ $ A( I+1, I ), 1 )
+ CALL ZAXPY( N-I, ALPHA, A( I+1, I ), 1, W( I+1, I ), 1 )
+ END IF
+*
+ 20 CONTINUE
+ END IF
+*
+ RETURN
+*
+* End of ZLATRD
+*
+ END
diff --git a/lib/linalg/zsteqr.f b/lib/linalg/zsteqr.f
new file mode 100644
index 0000000000000000000000000000000000000000..33af78e854425201ba713272e0532406d325ad8b
--- /dev/null
+++ b/lib/linalg/zsteqr.f
@@ -0,0 +1,576 @@
+*> \brief \b ZSTEQR
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZSTEQR + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zsteqr.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zsteqr.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zsteqr.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZSTEQR( COMPZ, N, D, E, Z, LDZ, WORK, INFO )
+*
+* .. Scalar Arguments ..
+* CHARACTER COMPZ
+* INTEGER INFO, LDZ, N
+* ..
+* .. Array Arguments ..
+* DOUBLE PRECISION D( * ), E( * ), WORK( * )
+* COMPLEX*16 Z( LDZ, * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZSTEQR computes all eigenvalues and, optionally, eigenvectors of a
+*> symmetric tridiagonal matrix using the implicit QL or QR method.
+*> The eigenvectors of a full or band complex Hermitian matrix can also
+*> be found if ZHETRD or ZHPTRD or ZHBTRD has been used to reduce this
+*> matrix to tridiagonal form.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] COMPZ
+*> \verbatim
+*> COMPZ is CHARACTER*1
+*> = 'N': Compute eigenvalues only.
+*> = 'V': Compute eigenvalues and eigenvectors of the original
+*> Hermitian matrix. On entry, Z must contain the
+*> unitary matrix used to reduce the original matrix
+*> to tridiagonal form.
+*> = 'I': Compute eigenvalues and eigenvectors of the
+*> tridiagonal matrix. Z is initialized to the identity
+*> matrix.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrix. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] D
+*> \verbatim
+*> D is DOUBLE PRECISION array, dimension (N)
+*> On entry, the diagonal elements of the tridiagonal matrix.
+*> On exit, if INFO = 0, the eigenvalues in ascending order.
+*> \endverbatim
+*>
+*> \param[in,out] E
+*> \verbatim
+*> E is DOUBLE PRECISION array, dimension (N-1)
+*> On entry, the (n-1) subdiagonal elements of the tridiagonal
+*> matrix.
+*> On exit, E has been destroyed.
+*> \endverbatim
+*>
+*> \param[in,out] Z
+*> \verbatim
+*> Z is COMPLEX*16 array, dimension (LDZ, N)
+*> On entry, if COMPZ = 'V', then Z contains the unitary
+*> matrix used in the reduction to tridiagonal form.
+*> On exit, if INFO = 0, then if COMPZ = 'V', Z contains the
+*> orthonormal eigenvectors of the original Hermitian matrix,
+*> and if COMPZ = 'I', Z contains the orthonormal eigenvectors
+*> of the symmetric tridiagonal matrix.
+*> If COMPZ = 'N', then Z is not referenced.
+*> \endverbatim
+*>
+*> \param[in] LDZ
+*> \verbatim
+*> LDZ is INTEGER
+*> The leading dimension of the array Z. LDZ >= 1, and if
+*> eigenvectors are desired, then LDZ >= max(1,N).
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is DOUBLE PRECISION array, dimension (max(1,2*N-2))
+*> If COMPZ = 'N', then WORK is not referenced.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument had an illegal value
+*> > 0: the algorithm has failed to find all the eigenvalues in
+*> a total of 30*N iterations; if INFO = i, then i
+*> elements of E have not converged to zero; on exit, D
+*> and E contain the elements of a symmetric tridiagonal
+*> matrix which is unitarily similar to the original
+*> matrix.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16OTHERcomputational
+*
+* =====================================================================
+ SUBROUTINE ZSTEQR( COMPZ, N, D, E, Z, LDZ, WORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ CHARACTER COMPZ
+ INTEGER INFO, LDZ, N
+* ..
+* .. Array Arguments ..
+ DOUBLE PRECISION D( * ), E( * ), WORK( * )
+ COMPLEX*16 Z( LDZ, * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ DOUBLE PRECISION ZERO, ONE, TWO, THREE
+ PARAMETER ( ZERO = 0.0D0, ONE = 1.0D0, TWO = 2.0D0,
+ $ THREE = 3.0D0 )
+ COMPLEX*16 CZERO, CONE
+ PARAMETER ( CZERO = ( 0.0D0, 0.0D0 ),
+ $ CONE = ( 1.0D0, 0.0D0 ) )
+ INTEGER MAXIT
+ PARAMETER ( MAXIT = 30 )
+* ..
+* .. Local Scalars ..
+ INTEGER I, ICOMPZ, II, ISCALE, J, JTOT, K, L, L1, LEND,
+ $ LENDM1, LENDP1, LENDSV, LM1, LSV, M, MM, MM1,
+ $ NM1, NMAXIT
+ DOUBLE PRECISION ANORM, B, C, EPS, EPS2, F, G, P, R, RT1, RT2,
+ $ S, SAFMAX, SAFMIN, SSFMAX, SSFMIN, TST
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ DOUBLE PRECISION DLAMCH, DLANST, DLAPY2
+ EXTERNAL LSAME, DLAMCH, DLANST, DLAPY2
+* ..
+* .. External Subroutines ..
+ EXTERNAL DLAE2, DLAEV2, DLARTG, DLASCL, DLASRT, XERBLA,
+ $ ZLASET, ZLASR, ZSWAP
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC ABS, MAX, SIGN, SQRT
+* ..
+* .. Executable Statements ..
+*
+* Test the input parameters.
+*
+ INFO = 0
+*
+ IF( LSAME( COMPZ, 'N' ) ) THEN
+ ICOMPZ = 0
+ ELSE IF( LSAME( COMPZ, 'V' ) ) THEN
+ ICOMPZ = 1
+ ELSE IF( LSAME( COMPZ, 'I' ) ) THEN
+ ICOMPZ = 2
+ ELSE
+ ICOMPZ = -1
+ END IF
+ IF( ICOMPZ.LT.0 ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 ) THEN
+ INFO = -2
+ ELSE IF( ( LDZ.LT.1 ) .OR. ( ICOMPZ.GT.0 .AND. LDZ.LT.MAX( 1,
+ $ N ) ) ) THEN
+ INFO = -6
+ END IF
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZSTEQR', -INFO )
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.EQ.0 )
+ $ RETURN
+*
+ IF( N.EQ.1 ) THEN
+ IF( ICOMPZ.EQ.2 )
+ $ Z( 1, 1 ) = CONE
+ RETURN
+ END IF
+*
+* Determine the unit roundoff and over/underflow thresholds.
+*
+ EPS = DLAMCH( 'E' )
+ EPS2 = EPS**2
+ SAFMIN = DLAMCH( 'S' )
+ SAFMAX = ONE / SAFMIN
+ SSFMAX = SQRT( SAFMAX ) / THREE
+ SSFMIN = SQRT( SAFMIN ) / EPS2
+*
+* Compute the eigenvalues and eigenvectors of the tridiagonal
+* matrix.
+*
+ IF( ICOMPZ.EQ.2 )
+ $ CALL ZLASET( 'Full', N, N, CZERO, CONE, Z, LDZ )
+*
+ NMAXIT = N*MAXIT
+ JTOT = 0
+*
+* Determine where the matrix splits and choose QL or QR iteration
+* for each block, according to whether top or bottom diagonal
+* element is smaller.
+*
+ L1 = 1
+ NM1 = N - 1
+*
+ 10 CONTINUE
+ IF( L1.GT.N )
+ $ GO TO 160
+ IF( L1.GT.1 )
+ $ E( L1-1 ) = ZERO
+ IF( L1.LE.NM1 ) THEN
+ DO 20 M = L1, NM1
+ TST = ABS( E( M ) )
+ IF( TST.EQ.ZERO )
+ $ GO TO 30
+ IF( TST.LE.( SQRT( ABS( D( M ) ) )*SQRT( ABS( D( M+
+ $ 1 ) ) ) )*EPS ) THEN
+ E( M ) = ZERO
+ GO TO 30
+ END IF
+ 20 CONTINUE
+ END IF
+ M = N
+*
+ 30 CONTINUE
+ L = L1
+ LSV = L
+ LEND = M
+ LENDSV = LEND
+ L1 = M + 1
+ IF( LEND.EQ.L )
+ $ GO TO 10
+*
+* Scale submatrix in rows and columns L to LEND
+*
+ ANORM = DLANST( 'I', LEND-L+1, D( L ), E( L ) )
+ ISCALE = 0
+ IF( ANORM.EQ.ZERO )
+ $ GO TO 10
+ IF( ANORM.GT.SSFMAX ) THEN
+ ISCALE = 1
+ CALL DLASCL( 'G', 0, 0, ANORM, SSFMAX, LEND-L+1, 1, D( L ), N,
+ $ INFO )
+ CALL DLASCL( 'G', 0, 0, ANORM, SSFMAX, LEND-L, 1, E( L ), N,
+ $ INFO )
+ ELSE IF( ANORM.LT.SSFMIN ) THEN
+ ISCALE = 2
+ CALL DLASCL( 'G', 0, 0, ANORM, SSFMIN, LEND-L+1, 1, D( L ), N,
+ $ INFO )
+ CALL DLASCL( 'G', 0, 0, ANORM, SSFMIN, LEND-L, 1, E( L ), N,
+ $ INFO )
+ END IF
+*
+* Choose between QL and QR iteration
+*
+ IF( ABS( D( LEND ) ).LT.ABS( D( L ) ) ) THEN
+ LEND = LSV
+ L = LENDSV
+ END IF
+*
+ IF( LEND.GT.L ) THEN
+*
+* QL Iteration
+*
+* Look for small subdiagonal element.
+*
+ 40 CONTINUE
+ IF( L.NE.LEND ) THEN
+ LENDM1 = LEND - 1
+ DO 50 M = L, LENDM1
+ TST = ABS( E( M ) )**2
+ IF( TST.LE.( EPS2*ABS( D( M ) ) )*ABS( D( M+1 ) )+
+ $ SAFMIN )GO TO 60
+ 50 CONTINUE
+ END IF
+*
+ M = LEND
+*
+ 60 CONTINUE
+ IF( M.LT.LEND )
+ $ E( M ) = ZERO
+ P = D( L )
+ IF( M.EQ.L )
+ $ GO TO 80
+*
+* If remaining matrix is 2-by-2, use DLAE2 or SLAEV2
+* to compute its eigensystem.
+*
+ IF( M.EQ.L+1 ) THEN
+ IF( ICOMPZ.GT.0 ) THEN
+ CALL DLAEV2( D( L ), E( L ), D( L+1 ), RT1, RT2, C, S )
+ WORK( L ) = C
+ WORK( N-1+L ) = S
+ CALL ZLASR( 'R', 'V', 'B', N, 2, WORK( L ),
+ $ WORK( N-1+L ), Z( 1, L ), LDZ )
+ ELSE
+ CALL DLAE2( D( L ), E( L ), D( L+1 ), RT1, RT2 )
+ END IF
+ D( L ) = RT1
+ D( L+1 ) = RT2
+ E( L ) = ZERO
+ L = L + 2
+ IF( L.LE.LEND )
+ $ GO TO 40
+ GO TO 140
+ END IF
+*
+ IF( JTOT.EQ.NMAXIT )
+ $ GO TO 140
+ JTOT = JTOT + 1
+*
+* Form shift.
+*
+ G = ( D( L+1 )-P ) / ( TWO*E( L ) )
+ R = DLAPY2( G, ONE )
+ G = D( M ) - P + ( E( L ) / ( G+SIGN( R, G ) ) )
+*
+ S = ONE
+ C = ONE
+ P = ZERO
+*
+* Inner loop
+*
+ MM1 = M - 1
+ DO 70 I = MM1, L, -1
+ F = S*E( I )
+ B = C*E( I )
+ CALL DLARTG( G, F, C, S, R )
+ IF( I.NE.M-1 )
+ $ E( I+1 ) = R
+ G = D( I+1 ) - P
+ R = ( D( I )-G )*S + TWO*C*B
+ P = S*R
+ D( I+1 ) = G + P
+ G = C*R - B
+*
+* If eigenvectors are desired, then save rotations.
+*
+ IF( ICOMPZ.GT.0 ) THEN
+ WORK( I ) = C
+ WORK( N-1+I ) = -S
+ END IF
+*
+ 70 CONTINUE
+*
+* If eigenvectors are desired, then apply saved rotations.
+*
+ IF( ICOMPZ.GT.0 ) THEN
+ MM = M - L + 1
+ CALL ZLASR( 'R', 'V', 'B', N, MM, WORK( L ), WORK( N-1+L ),
+ $ Z( 1, L ), LDZ )
+ END IF
+*
+ D( L ) = D( L ) - P
+ E( L ) = G
+ GO TO 40
+*
+* Eigenvalue found.
+*
+ 80 CONTINUE
+ D( L ) = P
+*
+ L = L + 1
+ IF( L.LE.LEND )
+ $ GO TO 40
+ GO TO 140
+*
+ ELSE
+*
+* QR Iteration
+*
+* Look for small superdiagonal element.
+*
+ 90 CONTINUE
+ IF( L.NE.LEND ) THEN
+ LENDP1 = LEND + 1
+ DO 100 M = L, LENDP1, -1
+ TST = ABS( E( M-1 ) )**2
+ IF( TST.LE.( EPS2*ABS( D( M ) ) )*ABS( D( M-1 ) )+
+ $ SAFMIN )GO TO 110
+ 100 CONTINUE
+ END IF
+*
+ M = LEND
+*
+ 110 CONTINUE
+ IF( M.GT.LEND )
+ $ E( M-1 ) = ZERO
+ P = D( L )
+ IF( M.EQ.L )
+ $ GO TO 130
+*
+* If remaining matrix is 2-by-2, use DLAE2 or SLAEV2
+* to compute its eigensystem.
+*
+ IF( M.EQ.L-1 ) THEN
+ IF( ICOMPZ.GT.0 ) THEN
+ CALL DLAEV2( D( L-1 ), E( L-1 ), D( L ), RT1, RT2, C, S )
+ WORK( M ) = C
+ WORK( N-1+M ) = S
+ CALL ZLASR( 'R', 'V', 'F', N, 2, WORK( M ),
+ $ WORK( N-1+M ), Z( 1, L-1 ), LDZ )
+ ELSE
+ CALL DLAE2( D( L-1 ), E( L-1 ), D( L ), RT1, RT2 )
+ END IF
+ D( L-1 ) = RT1
+ D( L ) = RT2
+ E( L-1 ) = ZERO
+ L = L - 2
+ IF( L.GE.LEND )
+ $ GO TO 90
+ GO TO 140
+ END IF
+*
+ IF( JTOT.EQ.NMAXIT )
+ $ GO TO 140
+ JTOT = JTOT + 1
+*
+* Form shift.
+*
+ G = ( D( L-1 )-P ) / ( TWO*E( L-1 ) )
+ R = DLAPY2( G, ONE )
+ G = D( M ) - P + ( E( L-1 ) / ( G+SIGN( R, G ) ) )
+*
+ S = ONE
+ C = ONE
+ P = ZERO
+*
+* Inner loop
+*
+ LM1 = L - 1
+ DO 120 I = M, LM1
+ F = S*E( I )
+ B = C*E( I )
+ CALL DLARTG( G, F, C, S, R )
+ IF( I.NE.M )
+ $ E( I-1 ) = R
+ G = D( I ) - P
+ R = ( D( I+1 )-G )*S + TWO*C*B
+ P = S*R
+ D( I ) = G + P
+ G = C*R - B
+*
+* If eigenvectors are desired, then save rotations.
+*
+ IF( ICOMPZ.GT.0 ) THEN
+ WORK( I ) = C
+ WORK( N-1+I ) = S
+ END IF
+*
+ 120 CONTINUE
+*
+* If eigenvectors are desired, then apply saved rotations.
+*
+ IF( ICOMPZ.GT.0 ) THEN
+ MM = L - M + 1
+ CALL ZLASR( 'R', 'V', 'F', N, MM, WORK( M ), WORK( N-1+M ),
+ $ Z( 1, M ), LDZ )
+ END IF
+*
+ D( L ) = D( L ) - P
+ E( LM1 ) = G
+ GO TO 90
+*
+* Eigenvalue found.
+*
+ 130 CONTINUE
+ D( L ) = P
+*
+ L = L - 1
+ IF( L.GE.LEND )
+ $ GO TO 90
+ GO TO 140
+*
+ END IF
+*
+* Undo scaling if necessary
+*
+ 140 CONTINUE
+ IF( ISCALE.EQ.1 ) THEN
+ CALL DLASCL( 'G', 0, 0, SSFMAX, ANORM, LENDSV-LSV+1, 1,
+ $ D( LSV ), N, INFO )
+ CALL DLASCL( 'G', 0, 0, SSFMAX, ANORM, LENDSV-LSV, 1, E( LSV ),
+ $ N, INFO )
+ ELSE IF( ISCALE.EQ.2 ) THEN
+ CALL DLASCL( 'G', 0, 0, SSFMIN, ANORM, LENDSV-LSV+1, 1,
+ $ D( LSV ), N, INFO )
+ CALL DLASCL( 'G', 0, 0, SSFMIN, ANORM, LENDSV-LSV, 1, E( LSV ),
+ $ N, INFO )
+ END IF
+*
+* Check for no convergence to an eigenvalue after a total
+* of N*MAXIT iterations.
+*
+ IF( JTOT.EQ.NMAXIT ) THEN
+ DO 150 I = 1, N - 1
+ IF( E( I ).NE.ZERO )
+ $ INFO = INFO + 1
+ 150 CONTINUE
+ RETURN
+ END IF
+ GO TO 10
+*
+* Order eigenvalues and eigenvectors.
+*
+ 160 CONTINUE
+ IF( ICOMPZ.EQ.0 ) THEN
+*
+* Use Quick Sort
+*
+ CALL DLASRT( 'I', N, D, INFO )
+*
+ ELSE
+*
+* Use Selection Sort to minimize swaps of eigenvectors
+*
+ DO 180 II = 2, N
+ I = II - 1
+ K = I
+ P = D( I )
+ DO 170 J = II, N
+ IF( D( J ).LT.P ) THEN
+ K = J
+ P = D( J )
+ END IF
+ 170 CONTINUE
+ IF( K.NE.I ) THEN
+ D( K ) = D( I )
+ D( I ) = P
+ CALL ZSWAP( N, Z( 1, I ), 1, Z( 1, K ), 1 )
+ END IF
+ 180 CONTINUE
+ END IF
+ RETURN
+*
+* End of ZSTEQR
+*
+ END
diff --git a/lib/linalg/zswap.f b/lib/linalg/zswap.f
new file mode 100644
index 0000000000000000000000000000000000000000..ca2f34721192c53ee11ec4e0dc05a722e5e4cfe8
--- /dev/null
+++ b/lib/linalg/zswap.f
@@ -0,0 +1,98 @@
+*> \brief \b ZSWAP
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZSWAP(N,ZX,INCX,ZY,INCY)
+*
+* .. Scalar Arguments ..
+* INTEGER INCX,INCY,N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 ZX(*),ZY(*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZSWAP interchanges two vectors.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level1
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> jack dongarra, 3/11/78.
+*> modified 12/3/93, array(1) declarations changed to array(*)
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZSWAP(N,ZX,INCX,ZY,INCY)
+*
+* -- Reference BLAS level1 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ INTEGER INCX,INCY,N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 ZX(*),ZY(*)
+* ..
+*
+* =====================================================================
+*
+* .. Local Scalars ..
+ COMPLEX*16 ZTEMP
+ INTEGER I,IX,IY
+* ..
+ IF (N.LE.0) RETURN
+ IF (INCX.EQ.1 .AND. INCY.EQ.1) THEN
+*
+* code for both increments equal to 1
+ DO I = 1,N
+ ZTEMP = ZX(I)
+ ZX(I) = ZY(I)
+ ZY(I) = ZTEMP
+ END DO
+ ELSE
+*
+* code for unequal increments or equal increments not equal
+* to 1
+*
+ IX = 1
+ IY = 1
+ IF (INCX.LT.0) IX = (-N+1)*INCX + 1
+ IF (INCY.LT.0) IY = (-N+1)*INCY + 1
+ DO I = 1,N
+ ZTEMP = ZX(IX)
+ ZX(IX) = ZY(IY)
+ ZY(IY) = ZTEMP
+ IX = IX + INCX
+ IY = IY + INCY
+ END DO
+ END IF
+ RETURN
+ END
diff --git a/lib/linalg/ztrmm.f b/lib/linalg/ztrmm.f
new file mode 100644
index 0000000000000000000000000000000000000000..ba7aead68b5df58348242a8497ded795e1215168
--- /dev/null
+++ b/lib/linalg/ztrmm.f
@@ -0,0 +1,452 @@
+*> \brief \b ZTRMM
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZTRMM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB)
+*
+* .. Scalar Arguments ..
+* COMPLEX*16 ALPHA
+* INTEGER LDA,LDB,M,N
+* CHARACTER DIAG,SIDE,TRANSA,UPLO
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A(LDA,*),B(LDB,*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZTRMM performs one of the matrix-matrix operations
+*>
+*> B := alpha*op( A )*B, or B := alpha*B*op( A )
+*>
+*> where alpha is a scalar, B is an m by n matrix, A is a unit, or
+*> non-unit, upper or lower triangular matrix and op( A ) is one of
+*>
+*> op( A ) = A or op( A ) = A**T or op( A ) = A**H.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] SIDE
+*> \verbatim
+*> SIDE is CHARACTER*1
+*> On entry, SIDE specifies whether op( A ) multiplies B from
+*> the left or right as follows:
+*>
+*> SIDE = 'L' or 'l' B := alpha*op( A )*B.
+*>
+*> SIDE = 'R' or 'r' B := alpha*B*op( A ).
+*> \endverbatim
+*>
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> On entry, UPLO specifies whether the matrix A is an upper or
+*> lower triangular matrix as follows:
+*>
+*> UPLO = 'U' or 'u' A is an upper triangular matrix.
+*>
+*> UPLO = 'L' or 'l' A is a lower triangular matrix.
+*> \endverbatim
+*>
+*> \param[in] TRANSA
+*> \verbatim
+*> TRANSA is CHARACTER*1
+*> On entry, TRANSA specifies the form of op( A ) to be used in
+*> the matrix multiplication as follows:
+*>
+*> TRANSA = 'N' or 'n' op( A ) = A.
+*>
+*> TRANSA = 'T' or 't' op( A ) = A**T.
+*>
+*> TRANSA = 'C' or 'c' op( A ) = A**H.
+*> \endverbatim
+*>
+*> \param[in] DIAG
+*> \verbatim
+*> DIAG is CHARACTER*1
+*> On entry, DIAG specifies whether or not A is unit triangular
+*> as follows:
+*>
+*> DIAG = 'U' or 'u' A is assumed to be unit triangular.
+*>
+*> DIAG = 'N' or 'n' A is not assumed to be unit
+*> triangular.
+*> \endverbatim
+*>
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> On entry, M specifies the number of rows of B. M must be at
+*> least zero.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> On entry, N specifies the number of columns of B. N must be
+*> at least zero.
+*> \endverbatim
+*>
+*> \param[in] ALPHA
+*> \verbatim
+*> ALPHA is COMPLEX*16
+*> On entry, ALPHA specifies the scalar alpha. When alpha is
+*> zero then A is not referenced and B need not be set before
+*> entry.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*> A is COMPLEX*16 array of DIMENSION ( LDA, k ), where k is m
+*> when SIDE = 'L' or 'l' and is n when SIDE = 'R' or 'r'.
+*> Before entry with UPLO = 'U' or 'u', the leading k by k
+*> upper triangular part of the array A must contain the upper
+*> triangular matrix and the strictly lower triangular part of
+*> A is not referenced.
+*> Before entry with UPLO = 'L' or 'l', the leading k by k
+*> lower triangular part of the array A must contain the lower
+*> triangular matrix and the strictly upper triangular part of
+*> A is not referenced.
+*> Note that when DIAG = 'U' or 'u', the diagonal elements of
+*> A are not referenced either, but are assumed to be unity.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> On entry, LDA specifies the first dimension of A as declared
+*> in the calling (sub) program. When SIDE = 'L' or 'l' then
+*> LDA must be at least max( 1, m ), when SIDE = 'R' or 'r'
+*> then LDA must be at least max( 1, n ).
+*> \endverbatim
+*>
+*> \param[in] B
+*> \verbatim
+*> B is (input/output) COMPLEX*16 array of DIMENSION ( LDB, n ).
+*> Before entry, the leading m by n part of the array B must
+*> contain the matrix B, and on exit is overwritten by the
+*> transformed matrix.
+*> \endverbatim
+*>
+*> \param[in] LDB
+*> \verbatim
+*> LDB is INTEGER
+*> On entry, LDB specifies the first dimension of B as declared
+*> in the calling (sub) program. LDB must be at least
+*> max( 1, m ).
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level3
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> Level 3 Blas routine.
+*>
+*> -- Written on 8-February-1989.
+*> Jack Dongarra, Argonne National Laboratory.
+*> Iain Duff, AERE Harwell.
+*> Jeremy Du Croz, Numerical Algorithms Group Ltd.
+*> Sven Hammarling, Numerical Algorithms Group Ltd.
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZTRMM(SIDE,UPLO,TRANSA,DIAG,M,N,ALPHA,A,LDA,B,LDB)
+*
+* -- Reference BLAS level3 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ COMPLEX*16 ALPHA
+ INTEGER LDA,LDB,M,N
+ CHARACTER DIAG,SIDE,TRANSA,UPLO
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A(LDA,*),B(LDB,*)
+* ..
+*
+* =====================================================================
+*
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DCONJG,MAX
+* ..
+* .. Local Scalars ..
+ COMPLEX*16 TEMP
+ INTEGER I,INFO,J,K,NROWA
+ LOGICAL LSIDE,NOCONJ,NOUNIT,UPPER
+* ..
+* .. Parameters ..
+ COMPLEX*16 ONE
+ PARAMETER (ONE= (1.0D+0,0.0D+0))
+ COMPLEX*16 ZERO
+ PARAMETER (ZERO= (0.0D+0,0.0D+0))
+* ..
+*
+* Test the input parameters.
+*
+ LSIDE = LSAME(SIDE,'L')
+ IF (LSIDE) THEN
+ NROWA = M
+ ELSE
+ NROWA = N
+ END IF
+ NOCONJ = LSAME(TRANSA,'T')
+ NOUNIT = LSAME(DIAG,'N')
+ UPPER = LSAME(UPLO,'U')
+*
+ INFO = 0
+ IF ((.NOT.LSIDE) .AND. (.NOT.LSAME(SIDE,'R'))) THEN
+ INFO = 1
+ ELSE IF ((.NOT.UPPER) .AND. (.NOT.LSAME(UPLO,'L'))) THEN
+ INFO = 2
+ ELSE IF ((.NOT.LSAME(TRANSA,'N')) .AND.
+ + (.NOT.LSAME(TRANSA,'T')) .AND.
+ + (.NOT.LSAME(TRANSA,'C'))) THEN
+ INFO = 3
+ ELSE IF ((.NOT.LSAME(DIAG,'U')) .AND. (.NOT.LSAME(DIAG,'N'))) THEN
+ INFO = 4
+ ELSE IF (M.LT.0) THEN
+ INFO = 5
+ ELSE IF (N.LT.0) THEN
+ INFO = 6
+ ELSE IF (LDA.LT.MAX(1,NROWA)) THEN
+ INFO = 9
+ ELSE IF (LDB.LT.MAX(1,M)) THEN
+ INFO = 11
+ END IF
+ IF (INFO.NE.0) THEN
+ CALL XERBLA('ZTRMM ',INFO)
+ RETURN
+ END IF
+*
+* Quick return if possible.
+*
+ IF (M.EQ.0 .OR. N.EQ.0) RETURN
+*
+* And when alpha.eq.zero.
+*
+ IF (ALPHA.EQ.ZERO) THEN
+ DO 20 J = 1,N
+ DO 10 I = 1,M
+ B(I,J) = ZERO
+ 10 CONTINUE
+ 20 CONTINUE
+ RETURN
+ END IF
+*
+* Start the operations.
+*
+ IF (LSIDE) THEN
+ IF (LSAME(TRANSA,'N')) THEN
+*
+* Form B := alpha*A*B.
+*
+ IF (UPPER) THEN
+ DO 50 J = 1,N
+ DO 40 K = 1,M
+ IF (B(K,J).NE.ZERO) THEN
+ TEMP = ALPHA*B(K,J)
+ DO 30 I = 1,K - 1
+ B(I,J) = B(I,J) + TEMP*A(I,K)
+ 30 CONTINUE
+ IF (NOUNIT) TEMP = TEMP*A(K,K)
+ B(K,J) = TEMP
+ END IF
+ 40 CONTINUE
+ 50 CONTINUE
+ ELSE
+ DO 80 J = 1,N
+ DO 70 K = M,1,-1
+ IF (B(K,J).NE.ZERO) THEN
+ TEMP = ALPHA*B(K,J)
+ B(K,J) = TEMP
+ IF (NOUNIT) B(K,J) = B(K,J)*A(K,K)
+ DO 60 I = K + 1,M
+ B(I,J) = B(I,J) + TEMP*A(I,K)
+ 60 CONTINUE
+ END IF
+ 70 CONTINUE
+ 80 CONTINUE
+ END IF
+ ELSE
+*
+* Form B := alpha*A**T*B or B := alpha*A**H*B.
+*
+ IF (UPPER) THEN
+ DO 120 J = 1,N
+ DO 110 I = M,1,-1
+ TEMP = B(I,J)
+ IF (NOCONJ) THEN
+ IF (NOUNIT) TEMP = TEMP*A(I,I)
+ DO 90 K = 1,I - 1
+ TEMP = TEMP + A(K,I)*B(K,J)
+ 90 CONTINUE
+ ELSE
+ IF (NOUNIT) TEMP = TEMP*DCONJG(A(I,I))
+ DO 100 K = 1,I - 1
+ TEMP = TEMP + DCONJG(A(K,I))*B(K,J)
+ 100 CONTINUE
+ END IF
+ B(I,J) = ALPHA*TEMP
+ 110 CONTINUE
+ 120 CONTINUE
+ ELSE
+ DO 160 J = 1,N
+ DO 150 I = 1,M
+ TEMP = B(I,J)
+ IF (NOCONJ) THEN
+ IF (NOUNIT) TEMP = TEMP*A(I,I)
+ DO 130 K = I + 1,M
+ TEMP = TEMP + A(K,I)*B(K,J)
+ 130 CONTINUE
+ ELSE
+ IF (NOUNIT) TEMP = TEMP*DCONJG(A(I,I))
+ DO 140 K = I + 1,M
+ TEMP = TEMP + DCONJG(A(K,I))*B(K,J)
+ 140 CONTINUE
+ END IF
+ B(I,J) = ALPHA*TEMP
+ 150 CONTINUE
+ 160 CONTINUE
+ END IF
+ END IF
+ ELSE
+ IF (LSAME(TRANSA,'N')) THEN
+*
+* Form B := alpha*B*A.
+*
+ IF (UPPER) THEN
+ DO 200 J = N,1,-1
+ TEMP = ALPHA
+ IF (NOUNIT) TEMP = TEMP*A(J,J)
+ DO 170 I = 1,M
+ B(I,J) = TEMP*B(I,J)
+ 170 CONTINUE
+ DO 190 K = 1,J - 1
+ IF (A(K,J).NE.ZERO) THEN
+ TEMP = ALPHA*A(K,J)
+ DO 180 I = 1,M
+ B(I,J) = B(I,J) + TEMP*B(I,K)
+ 180 CONTINUE
+ END IF
+ 190 CONTINUE
+ 200 CONTINUE
+ ELSE
+ DO 240 J = 1,N
+ TEMP = ALPHA
+ IF (NOUNIT) TEMP = TEMP*A(J,J)
+ DO 210 I = 1,M
+ B(I,J) = TEMP*B(I,J)
+ 210 CONTINUE
+ DO 230 K = J + 1,N
+ IF (A(K,J).NE.ZERO) THEN
+ TEMP = ALPHA*A(K,J)
+ DO 220 I = 1,M
+ B(I,J) = B(I,J) + TEMP*B(I,K)
+ 220 CONTINUE
+ END IF
+ 230 CONTINUE
+ 240 CONTINUE
+ END IF
+ ELSE
+*
+* Form B := alpha*B*A**T or B := alpha*B*A**H.
+*
+ IF (UPPER) THEN
+ DO 280 K = 1,N
+ DO 260 J = 1,K - 1
+ IF (A(J,K).NE.ZERO) THEN
+ IF (NOCONJ) THEN
+ TEMP = ALPHA*A(J,K)
+ ELSE
+ TEMP = ALPHA*DCONJG(A(J,K))
+ END IF
+ DO 250 I = 1,M
+ B(I,J) = B(I,J) + TEMP*B(I,K)
+ 250 CONTINUE
+ END IF
+ 260 CONTINUE
+ TEMP = ALPHA
+ IF (NOUNIT) THEN
+ IF (NOCONJ) THEN
+ TEMP = TEMP*A(K,K)
+ ELSE
+ TEMP = TEMP*DCONJG(A(K,K))
+ END IF
+ END IF
+ IF (TEMP.NE.ONE) THEN
+ DO 270 I = 1,M
+ B(I,K) = TEMP*B(I,K)
+ 270 CONTINUE
+ END IF
+ 280 CONTINUE
+ ELSE
+ DO 320 K = N,1,-1
+ DO 300 J = K + 1,N
+ IF (A(J,K).NE.ZERO) THEN
+ IF (NOCONJ) THEN
+ TEMP = ALPHA*A(J,K)
+ ELSE
+ TEMP = ALPHA*DCONJG(A(J,K))
+ END IF
+ DO 290 I = 1,M
+ B(I,J) = B(I,J) + TEMP*B(I,K)
+ 290 CONTINUE
+ END IF
+ 300 CONTINUE
+ TEMP = ALPHA
+ IF (NOUNIT) THEN
+ IF (NOCONJ) THEN
+ TEMP = TEMP*A(K,K)
+ ELSE
+ TEMP = TEMP*DCONJG(A(K,K))
+ END IF
+ END IF
+ IF (TEMP.NE.ONE) THEN
+ DO 310 I = 1,M
+ B(I,K) = TEMP*B(I,K)
+ 310 CONTINUE
+ END IF
+ 320 CONTINUE
+ END IF
+ END IF
+ END IF
+*
+ RETURN
+*
+* End of ZTRMM .
+*
+ END
diff --git a/lib/linalg/ztrmv.f b/lib/linalg/ztrmv.f
new file mode 100644
index 0000000000000000000000000000000000000000..8d7974a059112c0604fd63890060bf17a1ff446c
--- /dev/null
+++ b/lib/linalg/ztrmv.f
@@ -0,0 +1,373 @@
+*> \brief \b ZTRMV
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZTRMV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX)
+*
+* .. Scalar Arguments ..
+* INTEGER INCX,LDA,N
+* CHARACTER DIAG,TRANS,UPLO
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A(LDA,*),X(*)
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZTRMV performs one of the matrix-vector operations
+*>
+*> x := A*x, or x := A**T*x, or x := A**H*x,
+*>
+*> where x is an n element vector and A is an n by n unit, or non-unit,
+*> upper or lower triangular matrix.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> On entry, UPLO specifies whether the matrix is an upper or
+*> lower triangular matrix as follows:
+*>
+*> UPLO = 'U' or 'u' A is an upper triangular matrix.
+*>
+*> UPLO = 'L' or 'l' A is a lower triangular matrix.
+*> \endverbatim
+*>
+*> \param[in] TRANS
+*> \verbatim
+*> TRANS is CHARACTER*1
+*> On entry, TRANS specifies the operation to be performed as
+*> follows:
+*>
+*> TRANS = 'N' or 'n' x := A*x.
+*>
+*> TRANS = 'T' or 't' x := A**T*x.
+*>
+*> TRANS = 'C' or 'c' x := A**H*x.
+*> \endverbatim
+*>
+*> \param[in] DIAG
+*> \verbatim
+*> DIAG is CHARACTER*1
+*> On entry, DIAG specifies whether or not A is unit
+*> triangular as follows:
+*>
+*> DIAG = 'U' or 'u' A is assumed to be unit triangular.
+*>
+*> DIAG = 'N' or 'n' A is not assumed to be unit
+*> triangular.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> On entry, N specifies the order of the matrix A.
+*> N must be at least zero.
+*> \endverbatim
+*>
+*> \param[in] A
+*> \verbatim
+*> A is COMPLEX*16 array of DIMENSION ( LDA, n ).
+*> Before entry with UPLO = 'U' or 'u', the leading n by n
+*> upper triangular part of the array A must contain the upper
+*> triangular matrix and the strictly lower triangular part of
+*> A is not referenced.
+*> Before entry with UPLO = 'L' or 'l', the leading n by n
+*> lower triangular part of the array A must contain the lower
+*> triangular matrix and the strictly upper triangular part of
+*> A is not referenced.
+*> Note that when DIAG = 'U' or 'u', the diagonal elements of
+*> A are not referenced either, but are assumed to be unity.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> On entry, LDA specifies the first dimension of A as declared
+*> in the calling (sub) program. LDA must be at least
+*> max( 1, n ).
+*> \endverbatim
+*>
+*> \param[in] X
+*> \verbatim
+*> X is (input/output) COMPLEX*16 array of dimension at least
+*> ( 1 + ( n - 1 )*abs( INCX ) ).
+*> Before entry, the incremented array X must contain the n
+*> element vector x. On exit, X is overwritten with the
+*> tranformed vector x.
+*> \endverbatim
+*>
+*> \param[in] INCX
+*> \verbatim
+*> INCX is INTEGER
+*> On entry, INCX specifies the increment for the elements of
+*> X. INCX must not be zero.
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16_blas_level2
+*
+*> \par Further Details:
+* =====================
+*>
+*> \verbatim
+*>
+*> Level 2 Blas routine.
+*> The vector and matrix arguments are not referenced when N = 0, or M = 0
+*>
+*> -- Written on 22-October-1986.
+*> Jack Dongarra, Argonne National Lab.
+*> Jeremy Du Croz, Nag Central Office.
+*> Sven Hammarling, Nag Central Office.
+*> Richard Hanson, Sandia National Labs.
+*> \endverbatim
+*>
+* =====================================================================
+ SUBROUTINE ZTRMV(UPLO,TRANS,DIAG,N,A,LDA,X,INCX)
+*
+* -- Reference BLAS level2 routine (version 3.4.0) --
+* -- Reference BLAS is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ INTEGER INCX,LDA,N
+ CHARACTER DIAG,TRANS,UPLO
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A(LDA,*),X(*)
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ZERO
+ PARAMETER (ZERO= (0.0D+0,0.0D+0))
+* ..
+* .. Local Scalars ..
+ COMPLEX*16 TEMP
+ INTEGER I,INFO,IX,J,JX,KX
+ LOGICAL NOCONJ,NOUNIT
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ EXTERNAL LSAME
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DCONJG,MAX
+* ..
+*
+* Test the input parameters.
+*
+ INFO = 0
+ IF (.NOT.LSAME(UPLO,'U') .AND. .NOT.LSAME(UPLO,'L')) THEN
+ INFO = 1
+ ELSE IF (.NOT.LSAME(TRANS,'N') .AND. .NOT.LSAME(TRANS,'T') .AND.
+ + .NOT.LSAME(TRANS,'C')) THEN
+ INFO = 2
+ ELSE IF (.NOT.LSAME(DIAG,'U') .AND. .NOT.LSAME(DIAG,'N')) THEN
+ INFO = 3
+ ELSE IF (N.LT.0) THEN
+ INFO = 4
+ ELSE IF (LDA.LT.MAX(1,N)) THEN
+ INFO = 6
+ ELSE IF (INCX.EQ.0) THEN
+ INFO = 8
+ END IF
+ IF (INFO.NE.0) THEN
+ CALL XERBLA('ZTRMV ',INFO)
+ RETURN
+ END IF
+*
+* Quick return if possible.
+*
+ IF (N.EQ.0) RETURN
+*
+ NOCONJ = LSAME(TRANS,'T')
+ NOUNIT = LSAME(DIAG,'N')
+*
+* Set up the start point in X if the increment is not unity. This
+* will be ( N - 1 )*INCX too small for descending loops.
+*
+ IF (INCX.LE.0) THEN
+ KX = 1 - (N-1)*INCX
+ ELSE IF (INCX.NE.1) THEN
+ KX = 1
+ END IF
+*
+* Start the operations. In this version the elements of A are
+* accessed sequentially with one pass through A.
+*
+ IF (LSAME(TRANS,'N')) THEN
+*
+* Form x := A*x.
+*
+ IF (LSAME(UPLO,'U')) THEN
+ IF (INCX.EQ.1) THEN
+ DO 20 J = 1,N
+ IF (X(J).NE.ZERO) THEN
+ TEMP = X(J)
+ DO 10 I = 1,J - 1
+ X(I) = X(I) + TEMP*A(I,J)
+ 10 CONTINUE
+ IF (NOUNIT) X(J) = X(J)*A(J,J)
+ END IF
+ 20 CONTINUE
+ ELSE
+ JX = KX
+ DO 40 J = 1,N
+ IF (X(JX).NE.ZERO) THEN
+ TEMP = X(JX)
+ IX = KX
+ DO 30 I = 1,J - 1
+ X(IX) = X(IX) + TEMP*A(I,J)
+ IX = IX + INCX
+ 30 CONTINUE
+ IF (NOUNIT) X(JX) = X(JX)*A(J,J)
+ END IF
+ JX = JX + INCX
+ 40 CONTINUE
+ END IF
+ ELSE
+ IF (INCX.EQ.1) THEN
+ DO 60 J = N,1,-1
+ IF (X(J).NE.ZERO) THEN
+ TEMP = X(J)
+ DO 50 I = N,J + 1,-1
+ X(I) = X(I) + TEMP*A(I,J)
+ 50 CONTINUE
+ IF (NOUNIT) X(J) = X(J)*A(J,J)
+ END IF
+ 60 CONTINUE
+ ELSE
+ KX = KX + (N-1)*INCX
+ JX = KX
+ DO 80 J = N,1,-1
+ IF (X(JX).NE.ZERO) THEN
+ TEMP = X(JX)
+ IX = KX
+ DO 70 I = N,J + 1,-1
+ X(IX) = X(IX) + TEMP*A(I,J)
+ IX = IX - INCX
+ 70 CONTINUE
+ IF (NOUNIT) X(JX) = X(JX)*A(J,J)
+ END IF
+ JX = JX - INCX
+ 80 CONTINUE
+ END IF
+ END IF
+ ELSE
+*
+* Form x := A**T*x or x := A**H*x.
+*
+ IF (LSAME(UPLO,'U')) THEN
+ IF (INCX.EQ.1) THEN
+ DO 110 J = N,1,-1
+ TEMP = X(J)
+ IF (NOCONJ) THEN
+ IF (NOUNIT) TEMP = TEMP*A(J,J)
+ DO 90 I = J - 1,1,-1
+ TEMP = TEMP + A(I,J)*X(I)
+ 90 CONTINUE
+ ELSE
+ IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
+ DO 100 I = J - 1,1,-1
+ TEMP = TEMP + DCONJG(A(I,J))*X(I)
+ 100 CONTINUE
+ END IF
+ X(J) = TEMP
+ 110 CONTINUE
+ ELSE
+ JX = KX + (N-1)*INCX
+ DO 140 J = N,1,-1
+ TEMP = X(JX)
+ IX = JX
+ IF (NOCONJ) THEN
+ IF (NOUNIT) TEMP = TEMP*A(J,J)
+ DO 120 I = J - 1,1,-1
+ IX = IX - INCX
+ TEMP = TEMP + A(I,J)*X(IX)
+ 120 CONTINUE
+ ELSE
+ IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
+ DO 130 I = J - 1,1,-1
+ IX = IX - INCX
+ TEMP = TEMP + DCONJG(A(I,J))*X(IX)
+ 130 CONTINUE
+ END IF
+ X(JX) = TEMP
+ JX = JX - INCX
+ 140 CONTINUE
+ END IF
+ ELSE
+ IF (INCX.EQ.1) THEN
+ DO 170 J = 1,N
+ TEMP = X(J)
+ IF (NOCONJ) THEN
+ IF (NOUNIT) TEMP = TEMP*A(J,J)
+ DO 150 I = J + 1,N
+ TEMP = TEMP + A(I,J)*X(I)
+ 150 CONTINUE
+ ELSE
+ IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
+ DO 160 I = J + 1,N
+ TEMP = TEMP + DCONJG(A(I,J))*X(I)
+ 160 CONTINUE
+ END IF
+ X(J) = TEMP
+ 170 CONTINUE
+ ELSE
+ JX = KX
+ DO 200 J = 1,N
+ TEMP = X(JX)
+ IX = JX
+ IF (NOCONJ) THEN
+ IF (NOUNIT) TEMP = TEMP*A(J,J)
+ DO 180 I = J + 1,N
+ IX = IX + INCX
+ TEMP = TEMP + A(I,J)*X(IX)
+ 180 CONTINUE
+ ELSE
+ IF (NOUNIT) TEMP = TEMP*DCONJG(A(J,J))
+ DO 190 I = J + 1,N
+ IX = IX + INCX
+ TEMP = TEMP + DCONJG(A(I,J))*X(IX)
+ 190 CONTINUE
+ END IF
+ X(JX) = TEMP
+ JX = JX + INCX
+ 200 CONTINUE
+ END IF
+ END IF
+ END IF
+*
+ RETURN
+*
+* End of ZTRMV .
+*
+ END
diff --git a/lib/linalg/zung2l.f b/lib/linalg/zung2l.f
new file mode 100644
index 0000000000000000000000000000000000000000..f8fd3667d26cf7230a3402eafe3b4d6c2868ac7a
--- /dev/null
+++ b/lib/linalg/zung2l.f
@@ -0,0 +1,199 @@
+*> \brief \b ZUNG2L generates all or part of the unitary matrix Q from a QL factorization determined by cgeqlf (unblocked algorithm).
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNG2L + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zung2l.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zung2l.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zung2l.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZUNG2L( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+* .. Scalar Arguments ..
+* INTEGER INFO, K, LDA, M, N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZUNG2L generates an m by n complex matrix Q with orthonormal columns,
+*> which is defined as the last n columns of a product of k elementary
+*> reflectors of order m
+*>
+*> Q = H(k) . . . H(2) H(1)
+*>
+*> as returned by ZGEQLF.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> The number of elementary reflectors whose product defines the
+*> matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> On entry, the (n-k+i)-th column must contain the vector which
+*> defines the elementary reflector H(i), for i = 1,2,...,k, as
+*> returned by ZGEQLF in the last k columns of its array
+*> argument A.
+*> On exit, the m-by-n matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is COMPLEX*16 array, dimension (K)
+*> TAU(i) must contain the scalar factor of the elementary
+*> reflector H(i), as returned by ZGEQLF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is COMPLEX*16 array, dimension (N)
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERcomputational
+*
+* =====================================================================
+ SUBROUTINE ZUNG2L( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ INTEGER INFO, K, LDA, M, N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ONE, ZERO
+ PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
+ $ ZERO = ( 0.0D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ INTEGER I, II, J, L
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA, ZLARF, ZSCAL
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX
+* ..
+* .. Executable Statements ..
+*
+* Test the input arguments
+*
+ INFO = 0
+ IF( M.LT.0 ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+ INFO = -2
+ ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+ INFO = -3
+ ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+ INFO = -5
+ END IF
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZUNG2L', -INFO )
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.LE.0 )
+ $ RETURN
+*
+* Initialise columns 1:n-k to columns of the unit matrix
+*
+ DO 20 J = 1, N - K
+ DO 10 L = 1, M
+ A( L, J ) = ZERO
+ 10 CONTINUE
+ A( M-N+J, J ) = ONE
+ 20 CONTINUE
+*
+ DO 40 I = 1, K
+ II = N - K + I
+*
+* Apply H(i) to A(1:m-k+i,1:n-k+i) from the left
+*
+ A( M-N+II, II ) = ONE
+ CALL ZLARF( 'Left', M-N+II, II-1, A( 1, II ), 1, TAU( I ), A,
+ $ LDA, WORK )
+ CALL ZSCAL( M-N+II-1, -TAU( I ), A( 1, II ), 1 )
+ A( M-N+II, II ) = ONE - TAU( I )
+*
+* Set A(m-k+i+1:m,n-k+i) to zero
+*
+ DO 30 L = M - N + II + 1, M
+ A( L, II ) = ZERO
+ 30 CONTINUE
+ 40 CONTINUE
+ RETURN
+*
+* End of ZUNG2L
+*
+ END
diff --git a/lib/linalg/zung2r.f b/lib/linalg/zung2r.f
new file mode 100644
index 0000000000000000000000000000000000000000..63783ac01b65fabbe27433788720a21e1ec7bf9a
--- /dev/null
+++ b/lib/linalg/zung2r.f
@@ -0,0 +1,201 @@
+*> \brief \b ZUNG2R
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNG2R + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zung2r.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zung2r.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zung2r.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZUNG2R( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+* .. Scalar Arguments ..
+* INTEGER INFO, K, LDA, M, N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZUNG2R generates an m by n complex matrix Q with orthonormal columns,
+*> which is defined as the first n columns of a product of k elementary
+*> reflectors of order m
+*>
+*> Q = H(1) H(2) . . . H(k)
+*>
+*> as returned by ZGEQRF.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> The number of elementary reflectors whose product defines the
+*> matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> On entry, the i-th column must contain the vector which
+*> defines the elementary reflector H(i), for i = 1,2,...,k, as
+*> returned by ZGEQRF in the first k columns of its array
+*> argument A.
+*> On exit, the m by n matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is COMPLEX*16 array, dimension (K)
+*> TAU(i) must contain the scalar factor of the elementary
+*> reflector H(i), as returned by ZGEQRF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is COMPLEX*16 array, dimension (N)
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16OTHERcomputational
+*
+* =====================================================================
+ SUBROUTINE ZUNG2R( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ INTEGER INFO, K, LDA, M, N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ONE, ZERO
+ PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
+ $ ZERO = ( 0.0D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ INTEGER I, J, L
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA, ZLARF, ZSCAL
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX
+* ..
+* .. Executable Statements ..
+*
+* Test the input arguments
+*
+ INFO = 0
+ IF( M.LT.0 ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+ INFO = -2
+ ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+ INFO = -3
+ ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+ INFO = -5
+ END IF
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZUNG2R', -INFO )
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.LE.0 )
+ $ RETURN
+*
+* Initialise columns k+1:n to columns of the unit matrix
+*
+ DO 20 J = K + 1, N
+ DO 10 L = 1, M
+ A( L, J ) = ZERO
+ 10 CONTINUE
+ A( J, J ) = ONE
+ 20 CONTINUE
+*
+ DO 40 I = K, 1, -1
+*
+* Apply H(i) to A(i:m,i:n) from the left
+*
+ IF( I.LT.N ) THEN
+ A( I, I ) = ONE
+ CALL ZLARF( 'Left', M-I+1, N-I, A( I, I ), 1, TAU( I ),
+ $ A( I, I+1 ), LDA, WORK )
+ END IF
+ IF( I.LT.M )
+ $ CALL ZSCAL( M-I, -TAU( I ), A( I+1, I ), 1 )
+ A( I, I ) = ONE - TAU( I )
+*
+* Set A(1:i-1,i) to zero
+*
+ DO 30 L = 1, I - 1
+ A( L, I ) = ZERO
+ 30 CONTINUE
+ 40 CONTINUE
+ RETURN
+*
+* End of ZUNG2R
+*
+ END
diff --git a/lib/linalg/zungl2.f b/lib/linalg/zungl2.f
new file mode 100644
index 0000000000000000000000000000000000000000..44acba12a6e2885de1ae366063ec4174d1491301
--- /dev/null
+++ b/lib/linalg/zungl2.f
@@ -0,0 +1,207 @@
+*> \brief \b ZUNGL2 generates all or part of the unitary matrix Q from an LQ factorization determined by cgelqf (unblocked algorithm).
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNGL2 + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zungl2.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zungl2.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zungl2.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZUNGL2( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+* .. Scalar Arguments ..
+* INTEGER INFO, K, LDA, M, N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZUNGL2 generates an m-by-n complex matrix Q with orthonormal rows,
+*> which is defined as the first m rows of a product of k elementary
+*> reflectors of order n
+*>
+*> Q = H(k)**H . . . H(2)**H H(1)**H
+*>
+*> as returned by ZGELQF.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix Q. N >= M.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> The number of elementary reflectors whose product defines the
+*> matrix Q. M >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> On entry, the i-th row must contain the vector which defines
+*> the elementary reflector H(i), for i = 1,2,...,k, as returned
+*> by ZGELQF in the first k rows of its array argument A.
+*> On exit, the m by n matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is COMPLEX*16 array, dimension (K)
+*> TAU(i) must contain the scalar factor of the elementary
+*> reflector H(i), as returned by ZGELQF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is COMPLEX*16 array, dimension (M)
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date September 2012
+*
+*> \ingroup complex16OTHERcomputational
+*
+* =====================================================================
+ SUBROUTINE ZUNGL2( M, N, K, A, LDA, TAU, WORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.2) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* September 2012
+*
+* .. Scalar Arguments ..
+ INTEGER INFO, K, LDA, M, N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ONE, ZERO
+ PARAMETER ( ONE = ( 1.0D+0, 0.0D+0 ),
+ $ ZERO = ( 0.0D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ INTEGER I, J, L
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA, ZLACGV, ZLARF, ZSCAL
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC DCONJG, MAX
+* ..
+* .. Executable Statements ..
+*
+* Test the input arguments
+*
+ INFO = 0
+ IF( M.LT.0 ) THEN
+ INFO = -1
+ ELSE IF( N.LT.M ) THEN
+ INFO = -2
+ ELSE IF( K.LT.0 .OR. K.GT.M ) THEN
+ INFO = -3
+ ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+ INFO = -5
+ END IF
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZUNGL2', -INFO )
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( M.LE.0 )
+ $ RETURN
+*
+ IF( K.LT.M ) THEN
+*
+* Initialise rows k+1:m to rows of the unit matrix
+*
+ DO 20 J = 1, N
+ DO 10 L = K + 1, M
+ A( L, J ) = ZERO
+ 10 CONTINUE
+ IF( J.GT.K .AND. J.LE.M )
+ $ A( J, J ) = ONE
+ 20 CONTINUE
+ END IF
+*
+ DO 40 I = K, 1, -1
+*
+* Apply H(i)**H to A(i:m,i:n) from the right
+*
+ IF( I.LT.N ) THEN
+ CALL ZLACGV( N-I, A( I, I+1 ), LDA )
+ IF( I.LT.M ) THEN
+ A( I, I ) = ONE
+ CALL ZLARF( 'Right', M-I, N-I+1, A( I, I ), LDA,
+ $ DCONJG( TAU( I ) ), A( I+1, I ), LDA, WORK )
+ END IF
+ CALL ZSCAL( N-I, -TAU( I ), A( I, I+1 ), LDA )
+ CALL ZLACGV( N-I, A( I, I+1 ), LDA )
+ END IF
+ A( I, I ) = ONE - DCONJG( TAU( I ) )
+*
+* Set A(i,1:i-1) to zero
+*
+ DO 30 L = 1, I - 1
+ A( I, L ) = ZERO
+ 30 CONTINUE
+ 40 CONTINUE
+ RETURN
+*
+* End of ZUNGL2
+*
+ END
diff --git a/lib/linalg/zungql.f b/lib/linalg/zungql.f
new file mode 100644
index 0000000000000000000000000000000000000000..5c77abbd4621d85ac27c9bb672f2f298f720c140
--- /dev/null
+++ b/lib/linalg/zungql.f
@@ -0,0 +1,296 @@
+*> \brief \b ZUNGQL
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNGQL + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zungql.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zungql.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zungql.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZUNGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+*
+* .. Scalar Arguments ..
+* INTEGER INFO, K, LDA, LWORK, M, N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZUNGQL generates an M-by-N complex matrix Q with orthonormal columns,
+*> which is defined as the last N columns of a product of K elementary
+*> reflectors of order M
+*>
+*> Q = H(k) . . . H(2) H(1)
+*>
+*> as returned by ZGEQLF.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> The number of elementary reflectors whose product defines the
+*> matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> On entry, the (n-k+i)-th column must contain the vector which
+*> defines the elementary reflector H(i), for i = 1,2,...,k, as
+*> returned by ZGEQLF in the last k columns of its array
+*> argument A.
+*> On exit, the M-by-N matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is COMPLEX*16 array, dimension (K)
+*> TAU(i) must contain the scalar factor of the elementary
+*> reflector H(i), as returned by ZGEQLF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*> LWORK is INTEGER
+*> The dimension of the array WORK. LWORK >= max(1,N).
+*> For optimum performance LWORK >= N*NB, where NB is the
+*> optimal blocksize.
+*>
+*> If LWORK = -1, then a workspace query is assumed; the routine
+*> only calculates the optimal size of the WORK array, returns
+*> this value as the first entry of the WORK array, and no error
+*> message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16OTHERcomputational
+*
+* =====================================================================
+ SUBROUTINE ZUNGQL( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ INTEGER INFO, K, LDA, LWORK, M, N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ZERO
+ PARAMETER ( ZERO = ( 0.0D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ LOGICAL LQUERY
+ INTEGER I, IB, IINFO, IWS, J, KK, L, LDWORK, LWKOPT,
+ $ NB, NBMIN, NX
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA, ZLARFB, ZLARFT, ZUNG2L
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX, MIN
+* ..
+* .. External Functions ..
+ INTEGER ILAENV
+ EXTERNAL ILAENV
+* ..
+* .. Executable Statements ..
+*
+* Test the input arguments
+*
+ INFO = 0
+ LQUERY = ( LWORK.EQ.-1 )
+ IF( M.LT.0 ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+ INFO = -2
+ ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+ INFO = -3
+ ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+ INFO = -5
+ END IF
+*
+ IF( INFO.EQ.0 ) THEN
+ IF( N.EQ.0 ) THEN
+ LWKOPT = 1
+ ELSE
+ NB = ILAENV( 1, 'ZUNGQL', ' ', M, N, K, -1 )
+ LWKOPT = N*NB
+ END IF
+ WORK( 1 ) = LWKOPT
+*
+ IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN
+ INFO = -8
+ END IF
+ END IF
+*
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZUNGQL', -INFO )
+ RETURN
+ ELSE IF( LQUERY ) THEN
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.LE.0 ) THEN
+ RETURN
+ END IF
+*
+ NBMIN = 2
+ NX = 0
+ IWS = N
+ IF( NB.GT.1 .AND. NB.LT.K ) THEN
+*
+* Determine when to cross over from blocked to unblocked code.
+*
+ NX = MAX( 0, ILAENV( 3, 'ZUNGQL', ' ', M, N, K, -1 ) )
+ IF( NX.LT.K ) THEN
+*
+* Determine if workspace is large enough for blocked code.
+*
+ LDWORK = N
+ IWS = LDWORK*NB
+ IF( LWORK.LT.IWS ) THEN
+*
+* Not enough workspace to use optimal NB: reduce NB and
+* determine the minimum value of NB.
+*
+ NB = LWORK / LDWORK
+ NBMIN = MAX( 2, ILAENV( 2, 'ZUNGQL', ' ', M, N, K, -1 ) )
+ END IF
+ END IF
+ END IF
+*
+ IF( NB.GE.NBMIN .AND. NB.LT.K .AND. NX.LT.K ) THEN
+*
+* Use blocked code after the first block.
+* The last kk columns are handled by the block method.
+*
+ KK = MIN( K, ( ( K-NX+NB-1 ) / NB )*NB )
+*
+* Set A(m-kk+1:m,1:n-kk) to zero.
+*
+ DO 20 J = 1, N - KK
+ DO 10 I = M - KK + 1, M
+ A( I, J ) = ZERO
+ 10 CONTINUE
+ 20 CONTINUE
+ ELSE
+ KK = 0
+ END IF
+*
+* Use unblocked code for the first or only block.
+*
+ CALL ZUNG2L( M-KK, N-KK, K-KK, A, LDA, TAU, WORK, IINFO )
+*
+ IF( KK.GT.0 ) THEN
+*
+* Use blocked code
+*
+ DO 50 I = K - KK + 1, K, NB
+ IB = MIN( NB, K-I+1 )
+ IF( N-K+I.GT.1 ) THEN
+*
+* Form the triangular factor of the block reflector
+* H = H(i+ib-1) . . . H(i+1) H(i)
+*
+ CALL ZLARFT( 'Backward', 'Columnwise', M-K+I+IB-1, IB,
+ $ A( 1, N-K+I ), LDA, TAU( I ), WORK, LDWORK )
+*
+* Apply H to A(1:m-k+i+ib-1,1:n-k+i-1) from the left
+*
+ CALL ZLARFB( 'Left', 'No transpose', 'Backward',
+ $ 'Columnwise', M-K+I+IB-1, N-K+I-1, IB,
+ $ A( 1, N-K+I ), LDA, WORK, LDWORK, A, LDA,
+ $ WORK( IB+1 ), LDWORK )
+ END IF
+*
+* Apply H to rows 1:m-k+i+ib-1 of current block
+*
+ CALL ZUNG2L( M-K+I+IB-1, IB, IB, A( 1, N-K+I ), LDA,
+ $ TAU( I ), WORK, IINFO )
+*
+* Set rows m-k+i+ib:m of current block to zero
+*
+ DO 40 J = N - K + I, N - K + I + IB - 1
+ DO 30 L = M - K + I + IB, M
+ A( L, J ) = ZERO
+ 30 CONTINUE
+ 40 CONTINUE
+ 50 CONTINUE
+ END IF
+*
+ WORK( 1 ) = IWS
+ RETURN
+*
+* End of ZUNGQL
+*
+ END
diff --git a/lib/linalg/zungqr.f b/lib/linalg/zungqr.f
new file mode 100644
index 0000000000000000000000000000000000000000..6b3e9220cd41560a85637d0cbceedf4a77a4f8f2
--- /dev/null
+++ b/lib/linalg/zungqr.f
@@ -0,0 +1,290 @@
+*> \brief \b ZUNGQR
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNGQR + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zungqr.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zungqr.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zungqr.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZUNGQR( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+*
+* .. Scalar Arguments ..
+* INTEGER INFO, K, LDA, LWORK, M, N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZUNGQR generates an M-by-N complex matrix Q with orthonormal columns,
+*> which is defined as the first N columns of a product of K elementary
+*> reflectors of order M
+*>
+*> Q = H(1) H(2) . . . H(k)
+*>
+*> as returned by ZGEQRF.
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] M
+*> \verbatim
+*> M is INTEGER
+*> The number of rows of the matrix Q. M >= 0.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The number of columns of the matrix Q. M >= N >= 0.
+*> \endverbatim
+*>
+*> \param[in] K
+*> \verbatim
+*> K is INTEGER
+*> The number of elementary reflectors whose product defines the
+*> matrix Q. N >= K >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> On entry, the i-th column must contain the vector which
+*> defines the elementary reflector H(i), for i = 1,2,...,k, as
+*> returned by ZGEQRF in the first k columns of its array
+*> argument A.
+*> On exit, the M-by-N matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The first dimension of the array A. LDA >= max(1,M).
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is COMPLEX*16 array, dimension (K)
+*> TAU(i) must contain the scalar factor of the elementary
+*> reflector H(i), as returned by ZGEQRF.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*> LWORK is INTEGER
+*> The dimension of the array WORK. LWORK >= max(1,N).
+*> For optimum performance LWORK >= N*NB, where NB is the
+*> optimal blocksize.
+*>
+*> If LWORK = -1, then a workspace query is assumed; the routine
+*> only calculates the optimal size of the WORK array, returns
+*> this value as the first entry of the WORK array, and no error
+*> message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument has an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16OTHERcomputational
+*
+* =====================================================================
+ SUBROUTINE ZUNGQR( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ INTEGER INFO, K, LDA, LWORK, M, N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ZERO
+ PARAMETER ( ZERO = ( 0.0D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ LOGICAL LQUERY
+ INTEGER I, IB, IINFO, IWS, J, KI, KK, L, LDWORK,
+ $ LWKOPT, NB, NBMIN, NX
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA, ZLARFB, ZLARFT, ZUNG2R
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX, MIN
+* ..
+* .. External Functions ..
+ INTEGER ILAENV
+ EXTERNAL ILAENV
+* ..
+* .. Executable Statements ..
+*
+* Test the input arguments
+*
+ INFO = 0
+ NB = ILAENV( 1, 'ZUNGQR', ' ', M, N, K, -1 )
+ LWKOPT = MAX( 1, N )*NB
+ WORK( 1 ) = LWKOPT
+ LQUERY = ( LWORK.EQ.-1 )
+ IF( M.LT.0 ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 .OR. N.GT.M ) THEN
+ INFO = -2
+ ELSE IF( K.LT.0 .OR. K.GT.N ) THEN
+ INFO = -3
+ ELSE IF( LDA.LT.MAX( 1, M ) ) THEN
+ INFO = -5
+ ELSE IF( LWORK.LT.MAX( 1, N ) .AND. .NOT.LQUERY ) THEN
+ INFO = -8
+ END IF
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZUNGQR', -INFO )
+ RETURN
+ ELSE IF( LQUERY ) THEN
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.LE.0 ) THEN
+ WORK( 1 ) = 1
+ RETURN
+ END IF
+*
+ NBMIN = 2
+ NX = 0
+ IWS = N
+ IF( NB.GT.1 .AND. NB.LT.K ) THEN
+*
+* Determine when to cross over from blocked to unblocked code.
+*
+ NX = MAX( 0, ILAENV( 3, 'ZUNGQR', ' ', M, N, K, -1 ) )
+ IF( NX.LT.K ) THEN
+*
+* Determine if workspace is large enough for blocked code.
+*
+ LDWORK = N
+ IWS = LDWORK*NB
+ IF( LWORK.LT.IWS ) THEN
+*
+* Not enough workspace to use optimal NB: reduce NB and
+* determine the minimum value of NB.
+*
+ NB = LWORK / LDWORK
+ NBMIN = MAX( 2, ILAENV( 2, 'ZUNGQR', ' ', M, N, K, -1 ) )
+ END IF
+ END IF
+ END IF
+*
+ IF( NB.GE.NBMIN .AND. NB.LT.K .AND. NX.LT.K ) THEN
+*
+* Use blocked code after the last block.
+* The first kk columns are handled by the block method.
+*
+ KI = ( ( K-NX-1 ) / NB )*NB
+ KK = MIN( K, KI+NB )
+*
+* Set A(1:kk,kk+1:n) to zero.
+*
+ DO 20 J = KK + 1, N
+ DO 10 I = 1, KK
+ A( I, J ) = ZERO
+ 10 CONTINUE
+ 20 CONTINUE
+ ELSE
+ KK = 0
+ END IF
+*
+* Use unblocked code for the last or only block.
+*
+ IF( KK.LT.N )
+ $ CALL ZUNG2R( M-KK, N-KK, K-KK, A( KK+1, KK+1 ), LDA,
+ $ TAU( KK+1 ), WORK, IINFO )
+*
+ IF( KK.GT.0 ) THEN
+*
+* Use blocked code
+*
+ DO 50 I = KI + 1, 1, -NB
+ IB = MIN( NB, K-I+1 )
+ IF( I+IB.LE.N ) THEN
+*
+* Form the triangular factor of the block reflector
+* H = H(i) H(i+1) . . . H(i+ib-1)
+*
+ CALL ZLARFT( 'Forward', 'Columnwise', M-I+1, IB,
+ $ A( I, I ), LDA, TAU( I ), WORK, LDWORK )
+*
+* Apply H to A(i:m,i+ib:n) from the left
+*
+ CALL ZLARFB( 'Left', 'No transpose', 'Forward',
+ $ 'Columnwise', M-I+1, N-I-IB+1, IB,
+ $ A( I, I ), LDA, WORK, LDWORK, A( I, I+IB ),
+ $ LDA, WORK( IB+1 ), LDWORK )
+ END IF
+*
+* Apply H to rows i:m of current block
+*
+ CALL ZUNG2R( M-I+1, IB, IB, A( I, I ), LDA, TAU( I ), WORK,
+ $ IINFO )
+*
+* Set rows 1:i-1 of current block to zero
+*
+ DO 40 J = I, I + IB - 1
+ DO 30 L = 1, I - 1
+ A( L, J ) = ZERO
+ 30 CONTINUE
+ 40 CONTINUE
+ 50 CONTINUE
+ END IF
+*
+ WORK( 1 ) = IWS
+ RETURN
+*
+* End of ZUNGQR
+*
+ END
diff --git a/lib/linalg/zungtr.f b/lib/linalg/zungtr.f
new file mode 100644
index 0000000000000000000000000000000000000000..422a55a921ffd166a06c76cd8f37d3da5420feb5
--- /dev/null
+++ b/lib/linalg/zungtr.f
@@ -0,0 +1,256 @@
+*> \brief \b ZUNGTR
+*
+* =========== DOCUMENTATION ===========
+*
+* Online html documentation available at
+* http://www.netlib.org/lapack/explore-html/
+*
+*> \htmlonly
+*> Download ZUNGTR + dependencies
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.tgz?format=tgz&filename=/lapack/lapack_routine/zungtr.f">
+*> [TGZ]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.zip?format=zip&filename=/lapack/lapack_routine/zungtr.f">
+*> [ZIP]</a>
+*> <a href="http://www.netlib.org/cgi-bin/netlibfiles.txt?format=txt&filename=/lapack/lapack_routine/zungtr.f">
+*> [TXT]</a>
+*> \endhtmlonly
+*
+* Definition:
+* ===========
+*
+* SUBROUTINE ZUNGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
+*
+* .. Scalar Arguments ..
+* CHARACTER UPLO
+* INTEGER INFO, LDA, LWORK, N
+* ..
+* .. Array Arguments ..
+* COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+*
+*> \par Purpose:
+* =============
+*>
+*> \verbatim
+*>
+*> ZUNGTR generates a complex unitary matrix Q which is defined as the
+*> product of n-1 elementary reflectors of order N, as returned by
+*> ZHETRD:
+*>
+*> if UPLO = 'U', Q = H(n-1) . . . H(2) H(1),
+*>
+*> if UPLO = 'L', Q = H(1) H(2) . . . H(n-1).
+*> \endverbatim
+*
+* Arguments:
+* ==========
+*
+*> \param[in] UPLO
+*> \verbatim
+*> UPLO is CHARACTER*1
+*> = 'U': Upper triangle of A contains elementary reflectors
+*> from ZHETRD;
+*> = 'L': Lower triangle of A contains elementary reflectors
+*> from ZHETRD.
+*> \endverbatim
+*>
+*> \param[in] N
+*> \verbatim
+*> N is INTEGER
+*> The order of the matrix Q. N >= 0.
+*> \endverbatim
+*>
+*> \param[in,out] A
+*> \verbatim
+*> A is COMPLEX*16 array, dimension (LDA,N)
+*> On entry, the vectors which define the elementary reflectors,
+*> as returned by ZHETRD.
+*> On exit, the N-by-N unitary matrix Q.
+*> \endverbatim
+*>
+*> \param[in] LDA
+*> \verbatim
+*> LDA is INTEGER
+*> The leading dimension of the array A. LDA >= N.
+*> \endverbatim
+*>
+*> \param[in] TAU
+*> \verbatim
+*> TAU is COMPLEX*16 array, dimension (N-1)
+*> TAU(i) must contain the scalar factor of the elementary
+*> reflector H(i), as returned by ZHETRD.
+*> \endverbatim
+*>
+*> \param[out] WORK
+*> \verbatim
+*> WORK is COMPLEX*16 array, dimension (MAX(1,LWORK))
+*> On exit, if INFO = 0, WORK(1) returns the optimal LWORK.
+*> \endverbatim
+*>
+*> \param[in] LWORK
+*> \verbatim
+*> LWORK is INTEGER
+*> The dimension of the array WORK. LWORK >= N-1.
+*> For optimum performance LWORK >= (N-1)*NB, where NB is
+*> the optimal blocksize.
+*>
+*> If LWORK = -1, then a workspace query is assumed; the routine
+*> only calculates the optimal size of the WORK array, returns
+*> this value as the first entry of the WORK array, and no error
+*> message related to LWORK is issued by XERBLA.
+*> \endverbatim
+*>
+*> \param[out] INFO
+*> \verbatim
+*> INFO is INTEGER
+*> = 0: successful exit
+*> < 0: if INFO = -i, the i-th argument had an illegal value
+*> \endverbatim
+*
+* Authors:
+* ========
+*
+*> \author Univ. of Tennessee
+*> \author Univ. of California Berkeley
+*> \author Univ. of Colorado Denver
+*> \author NAG Ltd.
+*
+*> \date November 2011
+*
+*> \ingroup complex16OTHERcomputational
+*
+* =====================================================================
+ SUBROUTINE ZUNGTR( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
+*
+* -- LAPACK computational routine (version 3.4.0) --
+* -- LAPACK is a software package provided by Univ. of Tennessee, --
+* -- Univ. of California Berkeley, Univ. of Colorado Denver and NAG Ltd..--
+* November 2011
+*
+* .. Scalar Arguments ..
+ CHARACTER UPLO
+ INTEGER INFO, LDA, LWORK, N
+* ..
+* .. Array Arguments ..
+ COMPLEX*16 A( LDA, * ), TAU( * ), WORK( * )
+* ..
+*
+* =====================================================================
+*
+* .. Parameters ..
+ COMPLEX*16 ZERO, ONE
+ PARAMETER ( ZERO = ( 0.0D+0, 0.0D+0 ),
+ $ ONE = ( 1.0D+0, 0.0D+0 ) )
+* ..
+* .. Local Scalars ..
+ LOGICAL LQUERY, UPPER
+ INTEGER I, IINFO, J, LWKOPT, NB
+* ..
+* .. External Functions ..
+ LOGICAL LSAME
+ INTEGER ILAENV
+ EXTERNAL LSAME, ILAENV
+* ..
+* .. External Subroutines ..
+ EXTERNAL XERBLA, ZUNGQL, ZUNGQR
+* ..
+* .. Intrinsic Functions ..
+ INTRINSIC MAX
+* ..
+* .. Executable Statements ..
+*
+* Test the input arguments
+*
+ INFO = 0
+ LQUERY = ( LWORK.EQ.-1 )
+ UPPER = LSAME( UPLO, 'U' )
+ IF( .NOT.UPPER .AND. .NOT.LSAME( UPLO, 'L' ) ) THEN
+ INFO = -1
+ ELSE IF( N.LT.0 ) THEN
+ INFO = -2
+ ELSE IF( LDA.LT.MAX( 1, N ) ) THEN
+ INFO = -4
+ ELSE IF( LWORK.LT.MAX( 1, N-1 ) .AND. .NOT.LQUERY ) THEN
+ INFO = -7
+ END IF
+*
+ IF( INFO.EQ.0 ) THEN
+ IF( UPPER ) THEN
+ NB = ILAENV( 1, 'ZUNGQL', ' ', N-1, N-1, N-1, -1 )
+ ELSE
+ NB = ILAENV( 1, 'ZUNGQR', ' ', N-1, N-1, N-1, -1 )
+ END IF
+ LWKOPT = MAX( 1, N-1 )*NB
+ WORK( 1 ) = LWKOPT
+ END IF
+*
+ IF( INFO.NE.0 ) THEN
+ CALL XERBLA( 'ZUNGTR', -INFO )
+ RETURN
+ ELSE IF( LQUERY ) THEN
+ RETURN
+ END IF
+*
+* Quick return if possible
+*
+ IF( N.EQ.0 ) THEN
+ WORK( 1 ) = 1
+ RETURN
+ END IF
+*
+ IF( UPPER ) THEN
+*
+* Q was determined by a call to ZHETRD with UPLO = 'U'
+*
+* Shift the vectors which define the elementary reflectors one
+* column to the left, and set the last row and column of Q to
+* those of the unit matrix
+*
+ DO 20 J = 1, N - 1
+ DO 10 I = 1, J - 1
+ A( I, J ) = A( I, J+1 )
+ 10 CONTINUE
+ A( N, J ) = ZERO
+ 20 CONTINUE
+ DO 30 I = 1, N - 1
+ A( I, N ) = ZERO
+ 30 CONTINUE
+ A( N, N ) = ONE
+*
+* Generate Q(1:n-1,1:n-1)
+*
+ CALL ZUNGQL( N-1, N-1, N-1, A, LDA, TAU, WORK, LWORK, IINFO )
+*
+ ELSE
+*
+* Q was determined by a call to ZHETRD with UPLO = 'L'.
+*
+* Shift the vectors which define the elementary reflectors one
+* column to the right, and set the first row and column of Q to
+* those of the unit matrix
+*
+ DO 50 J = N, 2, -1
+ A( 1, J ) = ZERO
+ DO 40 I = J + 1, N
+ A( I, J ) = A( I, J-1 )
+ 40 CONTINUE
+ 50 CONTINUE
+ A( 1, 1 ) = ONE
+ DO 60 I = 2, N
+ A( I, 1 ) = ZERO
+ 60 CONTINUE
+ IF( N.GT.1 ) THEN
+*
+* Generate Q(2:n,2:n)
+*
+ CALL ZUNGQR( N-1, N-1, N-1, A( 2, 2 ), LDA, TAU, WORK,
+ $ LWORK, IINFO )
+ END IF
+ END IF
+ WORK( 1 ) = LWKOPT
+ RETURN
+*
+* End of ZUNGTR
+*
+ END
diff --git a/potentials/BN.extep b/potentials/BN.extep
new file mode 100644
index 0000000000000000000000000000000000000000..8732ada84bf95dc6814d0ef839b18b686a4e914d
--- /dev/null
+++ b/potentials/BN.extep
@@ -0,0 +1,109 @@
+# DATE: 2017-11-28 CONTRIBUTOR: J.H. Los, J.M.H. Kroes CITATION: Los et al. Phys. Rev. B 96, 184108 (2017)
+
+# B and N mixture, parameterized for ExTeP potential
+
+# ExTeP parameters for various elements and mixtures
+# multiple entries can be added to this file, LAMMPS reads the ones it needs
+# these entries are in LAMMPS "metal" units:
+# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms
+# other quantities are unitless
+
+# format of a single entry (one or more lines):
+#I J K m, gamma*, lambda3, c, d, h, n, gamma, lambda2, B, R, D, lambda1, A
+B B B 3 1.0 0.0 26617.3000 141.2000 -0.1300 1.1422470 0.01498959 2.5211820 2768.7363631 2.0 0.2 2.6857244 3376.3350735
+N N N 3 1.0 0.0 23.5000 3.7500 -0.4000 0.6650000 0.01925100 2.6272721 2563.5603417 2.0 0.2 2.8293093 2978.9527928
+B B N 3 1.0 0.0 26617.3000 141.2000 -0.1300 1.1422470 0.01498959 2.5211820 2768.7363631 2.0 0.2 2.6857244 3376.3350735
+N N B 3 1.0 0.0 23.5000 3.7500 -0.4000 0.6650000 0.01925100 2.6272721 2563.5603417 2.0 0.2 2.8293093 2978.9527928
+B N B 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
+B N N 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
+N B B 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
+N B N 3 1.0 0.0d0 306.586555205d0 10.d0 -0.7218d0 0.6576543657d0 0.0027024851d0 2.69335d0 2595.6860833266d0 2.d0 0.2d0 2.95d0 3330.0655849887d0
+#
+# 1.9925 Bicubic Splines Parameters
+#
+# F_corr [ B, B]
+#
+#t1 t2 i j val dx dy dxy
+ B B 0 0 0.0000 0.0000 0.0000 0.0000
+ B B 0 1 0.0054 0.0000 0.0000 0.0000
+ B B 0 2 0.0182 0.0000 0.0000 0.0000
+ B B 0 3 -0.0034 0.0000 0.0000 0.0000
+ B B 0 4 -0.0034 0.0000 0.0000 0.0000
+ B B 1 0 0.0054 0.0000 0.0000 0.0000
+ B B 1 1 0.0100 0.0000 0.0000 0.0000
+ B B 1 2 0.0062 0.0000 0.0000 0.0000
+ B B 1 3 0.0154 0.0000 0.0000 0.0000
+ B B 1 4 0.0154 0.0000 0.0000 0.0000
+ B B 2 0 0.0182 0.0000 0.0000 0.0000
+ B B 2 1 0.0062 0.0000 0.0000 0.0000
+ B B 2 2 0.0154 0.0000 0.0000 0.0000
+ B B 2 3 -0.0390 0.0000 -0.0727 0.0000
+ B B 2 4 -0.0390 0.0000 -0.0727 0.0000
+ B B 3 0 -0.0034 0.0000 0.0000 0.0000
+ B B 3 1 0.0154 0.0000 0.0000 0.0000
+ B B 3 2 -0.0390 -0.0727 0.0000 0.0000
+ B B 3 3 -0.1300 0.0000 0.0000 0.0000
+ B B 3 4 -0.1300 0.0000 0.0000 0.0000
+ B B 4 0 -0.0034 0.0000 0.0000 0.0000
+ B B 4 1 0.0154 0.0000 0.0000 0.0000
+ B B 4 2 -0.0390 -0.0727 0.0000 0.0000
+ B B 4 3 -0.1300 0.0000 0.0000 0.0000
+ B B 4 4 -0.1300 0.0000 0.0000 0.0000
+#
+# F_corr [ B, N]
+#
+#t1 t2 i j val dx dy dxy
+ B N 0 0 0.0170 0.0000 0.0000 0.0000
+ B N 0 1 0.0078 0.0000 0.0000 0.0000
+ B N 0 2 0.0000 0.0000 0.0000 0.0000
+ B N 0 3 -0.0860 0.0000 0.0000 0.0000
+ B N 0 4 -0.0860 0.0000 0.0000 0.0000
+ B N 1 0 -0.0090 0.0000 0.0000 0.0000
+ B N 1 1 0.0090 0.0000 0.0000 0.0000
+ B N 1 2 -0.0068 0.0000 -0.0214 0.0000
+ B N 1 3 -0.0338 0.0000 0.0388 0.0000
+ B N 1 4 -0.0338 0.0000 0.0388 0.0000
+ B N 2 0 0.0000 0.0000 0.0000 0.0000
+ B N 2 1 -0.0198 0.0000 0.0000 0.0000
+ B N 2 2 0.0000 0.0000 0.0000 0.0000
+ B N 2 3 -0.0084 0.0000 0.0169 0.0000
+ B N 2 4 -0.0084 0.0000 0.0169 0.0000
+ B N 3 0 -0.0750 0.0000 0.0000 0.0000
+ B N 3 1 -0.0168 0.0306 0.0000 0.0000
+ B N 3 2 -0.0138 0.0084 0.0000 0.0000
+ B N 3 3 0.0000 0.0000 0.0000 0.0000
+ B N 3 4 0.0000 0.0000 0.0000 0.0000
+ B N 4 0 -0.0750 0.0000 0.0000 0.0000
+ B N 4 1 -0.0168 0.0306 0.0000 0.0000
+ B N 4 2 -0.0138 0.0084 0.0000 0.0000
+ B N 4 3 0.0000 0.0000 0.0000 0.0000
+ B N 4 4 0.0000 0.0000 0.0000 0.0000
+#
+# F_corr [ N, N]
+#
+#t1 t2 i j val dx dy dxy
+ N N 0 0 0.0000 0.0000 0.0000 0.0000
+ N N 0 1 -0.0282 0.0000 0.0000 0.0000
+ N N 0 2 -0.0018 0.0000 0.0000 0.0000
+ N N 0 3 -0.0004 0.0000 0.0000 0.0000
+ N N 0 4 -0.0004 0.0000 0.0000 0.0000
+ N N 1 0 -0.0282 0.0000 0.0000 0.0000
+ N N 1 1 0.0200 0.0000 0.0000 0.0000
+ N N 1 2 0.0180 0.0162 -0.0027 0.0000
+ N N 1 3 0.0146 0.0000 0.0000 0.0000
+ N N 1 4 0.0146 0.0000 0.0000 0.0000
+ N N 2 0 -0.0018 0.0000 0.0000 0.0000
+ N N 2 1 0.0180 -0.0027 0.0162 0.0000
+ N N 2 2 0.0306 0.0000 0.0000 0.0000
+ N N 2 3 0.0060 0.0000 -0.0073 0.0000
+ N N 2 4 0.0060 0.0000 -0.0073 0.0000
+ N N 3 0 -0.0004 0.0000 0.0000 0.0000
+ N N 3 1 0.0146 0.0000 0.0000 0.0000
+ N N 3 2 0.0060 -0.0073 0.0000 0.0000
+ N N 3 3 0.0000 0.0000 0.0000 0.0000
+ N N 3 4 0.0000 0.0000 0.0000 0.0000
+ N N 4 0 -0.0004 0.0000 0.0000 0.0000
+ N N 4 1 0.0146 0.0000 0.0000 0.0000
+ N N 4 2 0.0060 -0.0073 0.0000 0.0000
+ N N 4 3 0.0000 0.0000 0.0000 0.0000
+ N N 4 4 0.0000 0.0000 0.0000 0.0000
diff --git a/python/lammps.py b/python/lammps.py
index 944eaeabf5a982afddfb79cc8a9f4f286c8aa94e..ee6e461d33976ca380c27fb3d3e50304748d0df1 100644
--- a/python/lammps.py
+++ b/python/lammps.py
@@ -603,6 +603,30 @@ class Atom2D(Atom):
self.lmp.eval("fy[%d]" % self.index))
+class variable_set:
+ def __init__(self, name, variable_dict):
+ self._name = name
+ array_pattern = re.compile(r"(?P<arr>.+)\[(?P<index>[0-9]+)\]")
+
+ for key, value in variable_dict.items():
+ m = array_pattern.match(key)
+ if m:
+ g = m.groupdict()
+ varname = g['arr']
+ idx = int(g['index'])
+ if varname not in self.__dict__:
+ self.__dict__[varname] = {}
+ self.__dict__[varname][idx] = value
+ else:
+ self.__dict__[key] = value
+
+ def __str__(self):
+ return "{}({})".format(self._name, ','.join(["{}={}".format(k, self.__dict__[k]) for k in self.__dict__.keys() if not k.startswith('_')]))
+
+ def __repr__(self):
+ return self.__str__()
+
+
def get_thermo_data(output):
""" traverse output of runs and extract thermo data columns """
if isinstance(output, str):
@@ -630,7 +654,7 @@ def get_thermo_data(output):
elif line.startswith("Loop time of "):
in_run = False
columns = None
- thermo_data = namedtuple('ThermoData', list(current_run.keys()))(*list(current_run.values()))
+ thermo_data = variable_set('ThermoData', current_run)
r = {'thermo' : thermo_data }
runs.append(namedtuple('Run', list(r.keys()))(*list(r.values())))
elif in_run and len(columns) > 0:
diff --git a/src/.gitignore b/src/.gitignore
index 8d997760966204a8eb1da712f98df065299c2cc1..fe23bc1f55446fc6873390ef1fca32af96d94d8d 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -25,6 +25,7 @@
/kokkos.h
/kokkos_type.h
/kokkos_few.h
+/kokkos_base.h
/manifold*.cpp
/manifold*.h
@@ -1083,10 +1084,16 @@
/pair_born_coul_long_cs.h
/pair_born_coul_dsf_cs.cpp
/pair_born_coul_dsf_cs.h
+/pair_born_coul_wolf_cs.cpp
+/pair_born_coul_wolf_cs.h
/pair_buck_coul_long_cs.cpp
/pair_buck_coul_long_cs.h
/pair_coul_long_cs.cpp
/pair_coul_long_cs.h
+/pair_coul_wolf_cs.cpp
+/pair_coul_wolf_cs.h
+/pair_extep.cpp
+/pair_extep.h
/pair_lj_cut_thole_long.cpp
/pair_lj_cut_thole_long.h
/pair_plum_hb.cpp
diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp
index ab0f499a98e6813a875753d63302cfe34bd8fa67..9b42b0a14fab56b44652942973fd122a7fe113da 100644
--- a/src/GPU/pair_eam_alloy_gpu.cpp
+++ b/src/GPU/pair_eam_alloy_gpu.cpp
@@ -28,6 +28,7 @@
#include "error.h"
#include "neigh_request.h"
#include "gpu_extra.h"
+#include "domain.h"
using namespace LAMMPS_NS;
diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp
index a2b339db9ac6ce197b19ad7705edfb24ea132599..c29b49631ce210121df7479b3fc60867bca31438 100644
--- a/src/GPU/pair_eam_fs_gpu.cpp
+++ b/src/GPU/pair_eam_fs_gpu.cpp
@@ -28,6 +28,7 @@
#include "error.h"
#include "neigh_request.h"
#include "gpu_extra.h"
+#include "domain.h"
using namespace LAMMPS_NS;
diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp
index a8cb695b3aba077587028729e73a38b5731b7bba..01cc63a9f9a49c378b7318cb36b9b6143269d853 100644
--- a/src/GPU/pair_gauss_gpu.cpp
+++ b/src/GPU/pair_gauss_gpu.cpp
@@ -43,7 +43,7 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a,
double **b, double **offset, double *special_lj, const int nlocal,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen);
-int gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a,
+void gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a,
double **b, double **offset);
void gauss_gpu_clear();
int ** gauss_gpu_compute_n(const int ago, const int inum,
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
index 8ea7a7f07bbd8d660f149a9e0620b74ca75dae8c..0c09cb1d51a39beb952f85c4a29950d077df56f6 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@@ -56,7 +56,7 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
double **host_cut_ljsq, double host_cut_coulsq,
double *host_special_coul, const double qqrd2e,
const double g_ewald);
-int ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double **host_lj_cutsq);
void ljcl_gpu_clear();
diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp
index ef97269772b3dad8c21418ecd4d1881657b4c014..feba9ed88bb20a81e7ff3b016c36b636d8c4b388 100644
--- a/src/GPU/pair_lj_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_gpu.cpp
@@ -45,7 +45,7 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
const int nall, const int max_nbors, const int maxspecial,
const double cell_size, int &gpu_mode, FILE *screen);
-int ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset);
diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp
index 33bbf60600be9db82911e3cf6400c6262db0e8e5..43ec1ec45a0dc2ba63ba8b2b49d5755aaf711bcc 100644
--- a/src/GPU/pair_lj_expand_gpu.cpp
+++ b/src/GPU/pair_lj_expand_gpu.cpp
@@ -45,7 +45,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size, int &gpu_mode,
FILE *screen);
-int lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
+void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
double **host_lj2, double **host_lj3, double **host_lj4,
double **offset, double **shift);
void lje_gpu_clear();
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index eeec94fdf729a76694188a715119781adfaaefe5..033c35dbacc0e96bb910cd1c3e6b2fa261eb815a 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -30,6 +30,7 @@
#include "math_const.h"
#include "memory.h"
#include "error.h"
+#include "neighbor.h"
using namespace LAMMPS_NS;
using namespace FixConst;
diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp
index a09b9dfa421b971df17992722ccc55c1308b1454..d1c5d4c9c771f8a73bd0d95165ee362976f50509 100644
--- a/src/GRANULAR/fix_wall_gran_region.cpp
+++ b/src/GRANULAR/fix_wall_gran_region.cpp
@@ -30,6 +30,8 @@
#include "math_const.h"
#include "memory.h"
#include "error.h"
+#include "comm.h"
+#include "neighbor.h"
using namespace LAMMPS_NS;
using namespace FixConst;
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index df5fc3e5f1a9d146a94f37435842d6076f4edff2..295e46bcaec54282a9511adb4ff5af91a9b75fff 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -28,8 +28,20 @@ action () {
# force rebuild of files with LMP_KOKKOS switch
-touch ../accelerator_kokkos.h
-touch ../memory.h
+KOKKOS_INSTALLED=0
+if (test -e ../Makefile.package) then
+ KOKKOS_INSTALLED=`grep DLMP_KOKKOS ../Makefile.package | wc -l`
+fi
+
+if (test $mode = 1) then
+ if (test $KOKKOS_INSTALLED = 0) then
+ touch ../accelerator_kokkos.h
+ fi
+elif (test $mode = 0) then
+ if (test $KOKKOS_INSTALLED = 1) then
+ touch ../accelerator_kokkos.h
+ fi
+fi
# list of files with optional dependcies
@@ -125,8 +137,9 @@ action improper_harmonic_kokkos.cpp improper_harmonic.cpp
action improper_harmonic_kokkos.h improper_harmonic.h
action kokkos.cpp
action kokkos.h
-action kokkos_type.h
+action kokkos_base.h
action kokkos_few.h
+action kokkos_type.h
action memory_kokkos.h
action modify_kokkos.cpp
action modify_kokkos.h
@@ -229,6 +242,8 @@ action pair_tersoff_mod_kokkos.cpp pair_tersoff_mod.cpp
action pair_tersoff_mod_kokkos.h pair_tersoff_mod.h
action pair_tersoff_zbl_kokkos.cpp pair_tersoff_zbl.cpp
action pair_tersoff_zbl_kokkos.h pair_tersoff_zbl.h
+action pair_yukawa_kokkos.cpp
+action pair_yukawa_kokkos.h
action pppm_kokkos.cpp pppm.cpp
action pppm_kokkos.h pppm.h
action rand_pool_wrap_kokkos.cpp
diff --git a/src/KOKKOS/angle_charmm_kokkos.cpp b/src/KOKKOS/angle_charmm_kokkos.cpp
index 401a00c856ffcc86543f22024bbb0cec1d9dc2e3..59a20c25df36184d4a23a9bf9f6071c625f5eb38 100644
--- a/src/KOKKOS/angle_charmm_kokkos.cpp
+++ b/src/KOKKOS/angle_charmm_kokkos.cpp
@@ -24,7 +24,7 @@
#include "comm.h"
#include "force.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -51,8 +51,8 @@ template<class DeviceType>
AngleCharmmKokkos<DeviceType>::~AngleCharmmKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -71,15 +71,15 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.template view<DeviceType>();
//}
}
if (vflag_atom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.template view<DeviceType>();
//}
}
diff --git a/src/KOKKOS/angle_class2_kokkos.cpp b/src/KOKKOS/angle_class2_kokkos.cpp
index e851e9d500b10246571210a6c38daae5d472528a..108b4f48f225827228fe1a5667edbd7a7c8ad6aa 100644
--- a/src/KOKKOS/angle_class2_kokkos.cpp
+++ b/src/KOKKOS/angle_class2_kokkos.cpp
@@ -24,7 +24,7 @@
#include "comm.h"
#include "force.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -51,8 +51,8 @@ template<class DeviceType>
AngleClass2Kokkos<DeviceType>::~AngleClass2Kokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -70,13 +70,13 @@ void AngleClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
d_eatom = k_eatom.template view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
d_vatom = k_vatom.template view<DeviceType>();
}
diff --git a/src/KOKKOS/angle_harmonic_kokkos.cpp b/src/KOKKOS/angle_harmonic_kokkos.cpp
index 9fd237ddb3e90404aa9e9a979be2ccaba3953e6d..dd5a1e26c7c55d135a5e37a0619dace64b49dbb1 100644
--- a/src/KOKKOS/angle_harmonic_kokkos.cpp
+++ b/src/KOKKOS/angle_harmonic_kokkos.cpp
@@ -24,7 +24,7 @@
#include "comm.h"
#include "force.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -51,8 +51,8 @@ template<class DeviceType>
AngleHarmonicKokkos<DeviceType>::~AngleHarmonicKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -70,13 +70,13 @@ void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"angle:eatom");
d_eatom = k_eatom.template view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"angle:vatom");
d_vatom = k_vatom.template view<DeviceType>();
}
diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index 31b33dbdc9a2c406e40e6e36f8898d88d1c50d5b..4ecead5b1d052be975c40069d169a7fad43cbf63 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -19,7 +19,7 @@
#include "update.h"
#include "domain.h"
#include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "kokkos.h"
@@ -33,59 +33,59 @@ AtomKokkos::AtomKokkos(LAMMPS *lmp) : Atom(lmp) {}
AtomKokkos::~AtomKokkos()
{
- memory->destroy_kokkos(k_tag, tag);
- memory->destroy_kokkos(k_mask, mask);
- memory->destroy_kokkos(k_type, type);
- memory->destroy_kokkos(k_image, image);
- memory->destroy_kokkos(k_molecule, molecule);
-
- memory->destroy_kokkos(k_x, x);
- memory->destroy_kokkos(k_v, v);
- memory->destroy_kokkos(k_f, f);
-
- memory->destroy_kokkos(k_mass, mass);
- memory->destroy_kokkos(k_q, q);
-
- memory->destroy_kokkos(k_radius, radius);
- memory->destroy_kokkos(k_rmass, rmass);
- memory->destroy_kokkos(k_omega, omega);
- memory->destroy_kokkos(k_angmom, angmom);
- memory->destroy_kokkos(k_torque, torque);
-
- memory->destroy_kokkos(k_nspecial, nspecial);
- memory->destroy_kokkos(k_special, special);
- memory->destroy_kokkos(k_num_bond, num_bond);
- memory->destroy_kokkos(k_bond_type, bond_type);
- memory->destroy_kokkos(k_bond_atom, bond_atom);
- memory->destroy_kokkos(k_num_angle, num_angle);
- memory->destroy_kokkos(k_angle_type, angle_type);
- memory->destroy_kokkos(k_angle_atom1, angle_atom1);
- memory->destroy_kokkos(k_angle_atom2, angle_atom2);
- memory->destroy_kokkos(k_angle_atom3, angle_atom3);
- memory->destroy_kokkos(k_num_dihedral, num_dihedral);
- memory->destroy_kokkos(k_dihedral_type, dihedral_type);
- memory->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);
- memory->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);
- memory->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);
- memory->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);
- memory->destroy_kokkos(k_num_improper, num_improper);
- memory->destroy_kokkos(k_improper_type, improper_type);
- memory->destroy_kokkos(k_improper_atom1, improper_atom1);
- memory->destroy_kokkos(k_improper_atom2, improper_atom2);
- memory->destroy_kokkos(k_improper_atom3, improper_atom3);
- memory->destroy_kokkos(k_improper_atom4, improper_atom4);
+ memoryKK->destroy_kokkos(k_tag, tag);
+ memoryKK->destroy_kokkos(k_mask, mask);
+ memoryKK->destroy_kokkos(k_type, type);
+ memoryKK->destroy_kokkos(k_image, image);
+ memoryKK->destroy_kokkos(k_molecule, molecule);
+
+ memoryKK->destroy_kokkos(k_x, x);
+ memoryKK->destroy_kokkos(k_v, v);
+ memoryKK->destroy_kokkos(k_f, f);
+
+ memoryKK->destroy_kokkos(k_mass, mass);
+ memoryKK->destroy_kokkos(k_q, q);
+
+ memoryKK->destroy_kokkos(k_radius, radius);
+ memoryKK->destroy_kokkos(k_rmass, rmass);
+ memoryKK->destroy_kokkos(k_omega, omega);
+ memoryKK->destroy_kokkos(k_angmom, angmom);
+ memoryKK->destroy_kokkos(k_torque, torque);
+
+ memoryKK->destroy_kokkos(k_nspecial, nspecial);
+ memoryKK->destroy_kokkos(k_special, special);
+ memoryKK->destroy_kokkos(k_num_bond, num_bond);
+ memoryKK->destroy_kokkos(k_bond_type, bond_type);
+ memoryKK->destroy_kokkos(k_bond_atom, bond_atom);
+ memoryKK->destroy_kokkos(k_num_angle, num_angle);
+ memoryKK->destroy_kokkos(k_angle_type, angle_type);
+ memoryKK->destroy_kokkos(k_angle_atom1, angle_atom1);
+ memoryKK->destroy_kokkos(k_angle_atom2, angle_atom2);
+ memoryKK->destroy_kokkos(k_angle_atom3, angle_atom3);
+ memoryKK->destroy_kokkos(k_num_dihedral, num_dihedral);
+ memoryKK->destroy_kokkos(k_dihedral_type, dihedral_type);
+ memoryKK->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);
+ memoryKK->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);
+ memoryKK->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);
+ memoryKK->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);
+ memoryKK->destroy_kokkos(k_num_improper, num_improper);
+ memoryKK->destroy_kokkos(k_improper_type, improper_type);
+ memoryKK->destroy_kokkos(k_improper_atom1, improper_atom1);
+ memoryKK->destroy_kokkos(k_improper_atom2, improper_atom2);
+ memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3);
+ memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4);
// USER-DPD package
- memory->destroy_kokkos(k_uCond,uCond);
- memory->destroy_kokkos(k_uMech,uMech);
- memory->destroy_kokkos(k_uChem,uChem);
- memory->destroy_kokkos(k_uCG,uCG);
- memory->destroy_kokkos(k_uCGnew,uCGnew);
- memory->destroy_kokkos(k_rho,rho);
- memory->destroy_kokkos(k_dpdTheta,dpdTheta);
- memory->destroy_kokkos(k_duChem,duChem);
-
- memory->destroy_kokkos(k_dvector,dvector);
+ memoryKK->destroy_kokkos(k_uCond,uCond);
+ memoryKK->destroy_kokkos(k_uMech,uMech);
+ memoryKK->destroy_kokkos(k_uChem,uChem);
+ memoryKK->destroy_kokkos(k_uCG,uCG);
+ memoryKK->destroy_kokkos(k_uCGnew,uCGnew);
+ memoryKK->destroy_kokkos(k_rho,rho);
+ memoryKK->destroy_kokkos(k_dpdTheta,dpdTheta);
+ memoryKK->destroy_kokkos(k_duChem,duChem);
+
+ memoryKK->destroy_kokkos(k_dvector,dvector);
dvector = NULL;
}
@@ -232,10 +232,10 @@ void AtomKokkos::sort()
void AtomKokkos::grow(unsigned int mask){
if (mask & SPECIAL_MASK){
- memory->destroy_kokkos(k_special, special);
+ memoryKK->destroy_kokkos(k_special, special);
sync(Device, mask);
modified(Device, mask);
- memory->grow_kokkos(k_special,special,nmax,maxspecial,"atom:special");
+ memoryKK->grow_kokkos(k_special,special,nmax,maxspecial,"atom:special");
avec->grow_reset();
sync(Host, mask);
}
@@ -270,7 +270,7 @@ int AtomKokkos::add_custom(const char *name, int flag)
int n = strlen(name) + 1;
dname[index] = new char[n];
strcpy(dname[index],name);
- memory->grow_kokkos(k_dvector,dvector,ndvector,nmax,
+ memoryKK->grow_kokkos(k_dvector,dvector,ndvector,nmax,
"atom:dvector");
}
@@ -291,7 +291,7 @@ void AtomKokkos::remove_custom(int flag, int index)
delete [] iname[index];
iname[index] = NULL;
} else {
- //memory->destroy_kokkos(dvector);
+ //memoryKK->destroy_kokkos(dvector);
dvector[index] = NULL;
delete [] dname[index];
dname[index] = NULL;
@@ -302,25 +302,25 @@ void AtomKokkos::remove_custom(int flag, int index)
void AtomKokkos::deallocate_topology()
{
- memory->destroy_kokkos(k_bond_type, bond_type);
- memory->destroy_kokkos(k_bond_atom, bond_atom);
-
- memory->destroy_kokkos(k_angle_type, angle_type);
- memory->destroy_kokkos(k_angle_atom1, angle_atom1);
- memory->destroy_kokkos(k_angle_atom2, angle_atom2);
- memory->destroy_kokkos(k_angle_atom3, angle_atom3);
-
- memory->destroy_kokkos(k_dihedral_type, dihedral_type);
- memory->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);
- memory->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);
- memory->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);
- memory->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);
-
- memory->destroy_kokkos(k_improper_type, improper_type);
- memory->destroy_kokkos(k_improper_atom1, improper_atom1);
- memory->destroy_kokkos(k_improper_atom2, improper_atom2);
- memory->destroy_kokkos(k_improper_atom3, improper_atom3);
- memory->destroy_kokkos(k_improper_atom4, improper_atom4);
+ memoryKK->destroy_kokkos(k_bond_type, bond_type);
+ memoryKK->destroy_kokkos(k_bond_atom, bond_atom);
+
+ memoryKK->destroy_kokkos(k_angle_type, angle_type);
+ memoryKK->destroy_kokkos(k_angle_atom1, angle_atom1);
+ memoryKK->destroy_kokkos(k_angle_atom2, angle_atom2);
+ memoryKK->destroy_kokkos(k_angle_atom3, angle_atom3);
+
+ memoryKK->destroy_kokkos(k_dihedral_type, dihedral_type);
+ memoryKK->destroy_kokkos(k_dihedral_atom1, dihedral_atom1);
+ memoryKK->destroy_kokkos(k_dihedral_atom2, dihedral_atom2);
+ memoryKK->destroy_kokkos(k_dihedral_atom3, dihedral_atom3);
+ memoryKK->destroy_kokkos(k_dihedral_atom4, dihedral_atom4);
+
+ memoryKK->destroy_kokkos(k_improper_type, improper_type);
+ memoryKK->destroy_kokkos(k_improper_atom1, improper_atom1);
+ memoryKK->destroy_kokkos(k_improper_atom2, improper_atom2);
+ memoryKK->destroy_kokkos(k_improper_atom3, improper_atom3);
+ memoryKK->destroy_kokkos(k_improper_atom4, improper_atom4);
}
/* ----------------------------------------------------------------------
diff --git a/src/KOKKOS/atom_vec_angle_kokkos.cpp b/src/KOKKOS/atom_vec_angle_kokkos.cpp
index 05414cf2e45cdc92f9750c552cb390d915e151cb..a9e55f530a2c1ab3e93eb606f7375bf674c678aa 100644
--- a/src/KOKKOS/atom_vec_angle_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_angle_kokkos.cpp
@@ -19,7 +19,7 @@
#include "modify.h"
#include "fix.h"
#include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
using namespace LAMMPS_NS;
@@ -68,33 +68,33 @@ void AtomVecAngleKokkos::grow(int n)
sync(Device,ALL_MASK);
modified(Device,ALL_MASK);
- memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
- memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
- memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
- memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+ memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+ memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+ memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+ memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
- memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
- memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
- memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+ memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+ memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+ memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
- memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
- memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
- memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
+ memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
+ memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
+ memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
"atom:special");
- memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
- memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
+ memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
"atom:bond_type");
- memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
"atom:bond_atom");
- memory->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
- memory->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
+ memoryKK->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
"atom:angle_type");
- memory->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
"atom:angle_atom1");
- memory->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
"atom:angle_atom2");
- memory->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
"atom:angle_atom3");
grow_reset();
diff --git a/src/KOKKOS/atom_vec_atomic_kokkos.cpp b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
index 6c610c8c111409d8c18201d9be23e44a4fe9195c..f021c45db6feb9c1407115dd1cbeadebf9ddf1d6 100644
--- a/src/KOKKOS/atom_vec_atomic_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_atomic_kokkos.cpp
@@ -19,7 +19,7 @@
#include "modify.h"
#include "fix.h"
#include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
using namespace LAMMPS_NS;
@@ -64,14 +64,14 @@ void AtomVecAtomicKokkos::grow(int n)
sync(Device,ALL_MASK);
modified(Device,ALL_MASK);
- memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
- memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
- memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
- memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+ memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+ memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+ memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+ memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
- memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
- memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
- memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+ memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+ memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+ memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
grow_reset();
sync(Host,ALL_MASK);
diff --git a/src/KOKKOS/atom_vec_bond_kokkos.cpp b/src/KOKKOS/atom_vec_bond_kokkos.cpp
index 076144420c1442c5db69008905263313b4757be2..bf682c507fd5c3210db20a1e50b35dc09d16a1c7 100644
--- a/src/KOKKOS/atom_vec_bond_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_bond_kokkos.cpp
@@ -19,7 +19,7 @@
#include "modify.h"
#include "fix.h"
#include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
using namespace LAMMPS_NS;
@@ -65,21 +65,21 @@ void AtomVecBondKokkos::grow(int n)
sync(Device,ALL_MASK);
modified(Device,ALL_MASK);
- memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
- memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
- memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
- memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
-
- memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
- memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
- memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
-
- memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
- memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
- memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,"atom:special");
- memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
- memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,"atom:bond_type");
- memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,"atom:bond_atom");
+ memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+ memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+ memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+ memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+
+ memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+ memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+ memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+
+ memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
+ memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
+ memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,"atom:special");
+ memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
+ memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,"atom:bond_type");
+ memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,"atom:bond_atom");
grow_reset();
sync(Host,ALL_MASK);
diff --git a/src/KOKKOS/atom_vec_charge_kokkos.cpp b/src/KOKKOS/atom_vec_charge_kokkos.cpp
index 7b8b74b4051b63411f673b537ca4c1b9ce731198..a9ae5cc2d1e999d8dc94964e43a3f0d8be4a2a84 100644
--- a/src/KOKKOS/atom_vec_charge_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_charge_kokkos.cpp
@@ -19,7 +19,7 @@
#include "modify.h"
#include "fix.h"
#include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
using namespace LAMMPS_NS;
@@ -67,16 +67,16 @@ void AtomVecChargeKokkos::grow(int n)
sync(Device,ALL_MASK);
modified(Device,ALL_MASK);
- memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
- memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
- memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
- memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+ memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+ memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+ memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+ memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
- memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
- memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
- memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+ memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+ memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+ memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
- memory->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
+ memoryKK->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
grow_reset();
sync(Host,ALL_MASK);
diff --git a/src/KOKKOS/atom_vec_dpd_kokkos.cpp b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
index c4e493bd8536dd036931e61c0e0f080fc9d925ad..9c54ffccc50213111d7e47bd39751f474c475438 100644
--- a/src/KOKKOS/atom_vec_dpd_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_dpd_kokkos.cpp
@@ -19,7 +19,7 @@
#include "modify.h"
#include "fix.h"
#include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
using namespace LAMMPS_NS;
@@ -67,24 +67,24 @@ void AtomVecDPDKokkos::grow(int n)
sync(Device,ALL_MASK);
modified(Device,ALL_MASK);
- memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
- memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
- memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
- memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+ memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+ memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+ memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+ memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
- memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
- memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
- memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+ memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+ memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+ memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
- memory->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho");
- memory->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta");
- memory->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond");
- memory->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech");
- memory->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem");
- memory->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG");
- memory->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew");
- memory->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem");
+ memoryKK->grow_kokkos(atomKK->k_rho,atomKK->rho,nmax,"atom:rho");
+ memoryKK->grow_kokkos(atomKK->k_dpdTheta,atomKK->dpdTheta,nmax,"atom:dpdTheta");
+ memoryKK->grow_kokkos(atomKK->k_uCond,atomKK->uCond,nmax,"atom:uCond");
+ memoryKK->grow_kokkos(atomKK->k_uMech,atomKK->uMech,nmax,"atom:uMech");
+ memoryKK->grow_kokkos(atomKK->k_uChem,atomKK->uChem,nmax,"atom:uChem");
+ memoryKK->grow_kokkos(atomKK->k_uCG,atomKK->uCG,nmax,"atom:uCG");
+ memoryKK->grow_kokkos(atomKK->k_uCGnew,atomKK->uCGnew,nmax,"atom:uCGnew");
+ memoryKK->grow_kokkos(atomKK->k_duChem,atomKK->duChem,nmax,"atom:duChem");
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
diff --git a/src/KOKKOS/atom_vec_full_kokkos.cpp b/src/KOKKOS/atom_vec_full_kokkos.cpp
index 8e9abe40675f7816ca969a23c0ab55855f71c5d1..9369d7e84437f184051aed76f129cbb3fe028efb 100644
--- a/src/KOKKOS/atom_vec_full_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_full_kokkos.cpp
@@ -19,7 +19,7 @@
#include "modify.h"
#include "fix.h"
#include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
using namespace LAMMPS_NS;
@@ -67,59 +67,59 @@ void AtomVecFullKokkos::grow(int n)
sync(Device,ALL_MASK);
modified(Device,ALL_MASK);
- memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
- memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
- memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
- memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+ memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+ memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+ memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+ memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
- memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
- memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
- memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+ memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+ memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+ memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
- memory->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
- memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
+ memoryKK->grow_kokkos(atomKK->k_q,atomKK->q,nmax,"atom:q");
+ memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
- memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
- memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
+ memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
+ memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
"atom:special");
- memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
- memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
+ memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
"atom:bond_type");
- memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
"atom:bond_atom");
- memory->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
- memory->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
+ memoryKK->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
"atom:angle_type");
- memory->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
"atom:angle_atom1");
- memory->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
"atom:angle_atom2");
- memory->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
"atom:angle_atom3");
- memory->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
- memory->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
+ memoryKK->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
+ memoryKK->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_type");
- memory->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
+ memoryKK->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom1");
- memory->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
+ memoryKK->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom2");
- memory->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
+ memoryKK->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom3");
- memory->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
+ memoryKK->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom4");
- memory->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
- memory->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
+ memoryKK->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
+ memoryKK->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
atomKK->improper_per_atom,"atom:improper_type");
- memory->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
+ memoryKK->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
atomKK->improper_per_atom,"atom:improper_atom1");
- memory->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
+ memoryKK->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
atomKK->improper_per_atom,"atom:improper_atom2");
- memory->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
+ memoryKK->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
atomKK->improper_per_atom,"atom:improper_atom3");
- memory->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
+ memoryKK->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
atomKK->improper_per_atom,"atom:improper_atom4");
grow_reset();
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index e5e361e70ab21645b67608f6d4f68ab07fb19900..b5aadb18d612cfbd30a6c3666fd85a3dfe489d82 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -18,7 +18,7 @@
#include "domain.h"
#include "modify.h"
#include "fix.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
diff --git a/src/KOKKOS/atom_vec_molecular_kokkos.cpp b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
index dbf6a857b2521874ba7dca32a4cf374030c546e1..6f232a319b06238c95ff903706ad759228045c82 100644
--- a/src/KOKKOS/atom_vec_molecular_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_molecular_kokkos.cpp
@@ -19,7 +19,7 @@
#include "modify.h"
#include "fix.h"
#include "atom_masks.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
using namespace LAMMPS_NS;
@@ -67,57 +67,57 @@ void AtomVecMolecularKokkos::grow(int n)
sync(Device,ALL_MASK);
modified(Device,ALL_MASK);
- memory->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
- memory->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
- memory->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
- memory->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
+ memoryKK->grow_kokkos(atomKK->k_tag,atomKK->tag,nmax,"atom:tag");
+ memoryKK->grow_kokkos(atomKK->k_type,atomKK->type,nmax,"atom:type");
+ memoryKK->grow_kokkos(atomKK->k_mask,atomKK->mask,nmax,"atom:mask");
+ memoryKK->grow_kokkos(atomKK->k_image,atomKK->image,nmax,"atom:image");
- memory->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
- memory->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
- memory->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
+ memoryKK->grow_kokkos(atomKK->k_x,atomKK->x,nmax,3,"atom:x");
+ memoryKK->grow_kokkos(atomKK->k_v,atomKK->v,nmax,3,"atom:v");
+ memoryKK->grow_kokkos(atomKK->k_f,atomKK->f,nmax,3,"atom:f");
- memory->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
- memory->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
- memory->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
+ memoryKK->grow_kokkos(atomKK->k_molecule,atomKK->molecule,nmax,"atom:molecule");
+ memoryKK->grow_kokkos(atomKK->k_nspecial,atomKK->nspecial,nmax,3,"atom:nspecial");
+ memoryKK->grow_kokkos(atomKK->k_special,atomKK->special,nmax,atomKK->maxspecial,
"atom:special");
- memory->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
- memory->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_num_bond,atomKK->num_bond,nmax,"atom:num_bond");
+ memoryKK->grow_kokkos(atomKK->k_bond_type,atomKK->bond_type,nmax,atomKK->bond_per_atom,
"atom:bond_type");
- memory->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_bond_atom,atomKK->bond_atom,nmax,atomKK->bond_per_atom,
"atom:bond_atom");
- memory->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
- memory->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_num_angle,atomKK->num_angle,nmax,"atom:num_angle");
+ memoryKK->grow_kokkos(atomKK->k_angle_type,atomKK->angle_type,nmax,atomKK->angle_per_atom,
"atom:angle_type");
- memory->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_angle_atom1,atomKK->angle_atom1,nmax,atomKK->angle_per_atom,
"atom:angle_atom1");
- memory->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_angle_atom2,atomKK->angle_atom2,nmax,atomKK->angle_per_atom,
"atom:angle_atom2");
- memory->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
+ memoryKK->grow_kokkos(atomKK->k_angle_atom3,atomKK->angle_atom3,nmax,atomKK->angle_per_atom,
"atom:angle_atom3");
- memory->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
- memory->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
+ memoryKK->grow_kokkos(atomKK->k_num_dihedral,atomKK->num_dihedral,nmax,"atom:num_dihedral");
+ memoryKK->grow_kokkos(atomKK->k_dihedral_type,atomKK->dihedral_type,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_type");
- memory->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
+ memoryKK->grow_kokkos(atomKK->k_dihedral_atom1,atomKK->dihedral_atom1,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom1");
- memory->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
+ memoryKK->grow_kokkos(atomKK->k_dihedral_atom2,atomKK->dihedral_atom2,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom2");
- memory->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
+ memoryKK->grow_kokkos(atomKK->k_dihedral_atom3,atomKK->dihedral_atom3,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom3");
- memory->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
+ memoryKK->grow_kokkos(atomKK->k_dihedral_atom4,atomKK->dihedral_atom4,nmax,
atomKK->dihedral_per_atom,"atom:dihedral_atom4");
- memory->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
- memory->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
+ memoryKK->grow_kokkos(atomKK->k_num_improper,atomKK->num_improper,nmax,"atom:num_improper");
+ memoryKK->grow_kokkos(atomKK->k_improper_type,atomKK->improper_type,nmax,
atomKK->improper_per_atom,"atom:improper_type");
- memory->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
+ memoryKK->grow_kokkos(atomKK->k_improper_atom1,atomKK->improper_atom1,nmax,
atomKK->improper_per_atom,"atom:improper_atom1");
- memory->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
+ memoryKK->grow_kokkos(atomKK->k_improper_atom2,atomKK->improper_atom2,nmax,
atomKK->improper_per_atom,"atom:improper_atom2");
- memory->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
+ memoryKK->grow_kokkos(atomKK->k_improper_atom3,atomKK->improper_atom3,nmax,
atomKK->improper_per_atom,"atom:improper_atom3");
- memory->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
+ memoryKK->grow_kokkos(atomKK->k_improper_atom4,atomKK->improper_atom4,nmax,
atomKK->improper_per_atom,"atom:improper_atom4");
grow_reset();
diff --git a/src/KOKKOS/bond_class2_kokkos.cpp b/src/KOKKOS/bond_class2_kokkos.cpp
index b3c11c9a06c468be08f9ce2b2a29919c949ff475..df2f2c1e9be24a6d807ecf12e67c239735dde7f6 100644
--- a/src/KOKKOS/bond_class2_kokkos.cpp
+++ b/src/KOKKOS/bond_class2_kokkos.cpp
@@ -23,7 +23,7 @@
#include "domain.h"
#include "comm.h"
#include "force.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -47,8 +47,8 @@ template<class DeviceType>
BondClass2Kokkos<DeviceType>::~BondClass2Kokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -67,15 +67,15 @@ void BondClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.template view<DeviceType>();
//}
}
if (vflag_atom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.template view<DeviceType>();
//}
}
diff --git a/src/KOKKOS/bond_fene_kokkos.cpp b/src/KOKKOS/bond_fene_kokkos.cpp
index 8a716a98ef534bfdcc3daf31696d01e1af22b071..20c20542083b35c289d8efdab2f3dce5adc95077 100644
--- a/src/KOKKOS/bond_fene_kokkos.cpp
+++ b/src/KOKKOS/bond_fene_kokkos.cpp
@@ -23,7 +23,7 @@
#include "domain.h"
#include "comm.h"
#include "force.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -56,8 +56,8 @@ template<class DeviceType>
BondFENEKokkos<DeviceType>::~BondFENEKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -75,13 +75,13 @@ void BondFENEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"bond:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"bond:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"bond:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"bond:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/bond_harmonic_kokkos.cpp b/src/KOKKOS/bond_harmonic_kokkos.cpp
index da45c70d6c7739f08ad0fb559e6d9d7f768437c4..c4e0c3a81763e765ee593ba13b84c4b0fcec3616 100644
--- a/src/KOKKOS/bond_harmonic_kokkos.cpp
+++ b/src/KOKKOS/bond_harmonic_kokkos.cpp
@@ -23,7 +23,7 @@
#include "domain.h"
#include "comm.h"
#include "force.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -48,8 +48,8 @@ template<class DeviceType>
BondHarmonicKokkos<DeviceType>::~BondHarmonicKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -68,15 +68,15 @@ void BondHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.template view<DeviceType>();
//}
}
if (vflag_atom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.template view<DeviceType>();
//}
}
diff --git a/src/KOKKOS/comm_kokkos.cpp b/src/KOKKOS/comm_kokkos.cpp
index 5534341342d5017378169609dce1a0c5964d8338..e506fa1ad42c849d0b31b0e564a45842d6aa1cfe 100644
--- a/src/KOKKOS/comm_kokkos.cpp
+++ b/src/KOKKOS/comm_kokkos.cpp
@@ -20,7 +20,7 @@
#include "domain.h"
#include "atom_masks.h"
#include "error.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "force.h"
#include "pair.h"
#include "fix.h"
@@ -28,6 +28,7 @@
#include "dump.h"
#include "output.h"
#include "modify.h"
+#include "kokkos_base.h"
using namespace LAMMPS_NS;
@@ -71,7 +72,7 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
for (int i = 0; i < maxswap; i++) {
maxsendlist[i] = BUFMIN;
}
- memory->create_kokkos(k_sendlist,sendlist,maxswap,BUFMIN,"comm:sendlist");
+ memoryKK->create_kokkos(k_sendlist,sendlist,maxswap,BUFMIN,"comm:sendlist");
max_buf_pair = 0;
k_buf_send_pair = DAT::tdual_xfloat_1d("comm:k_buf_send_pair",1);
@@ -82,11 +83,11 @@ CommKokkos::CommKokkos(LAMMPS *lmp) : CommBrick(lmp)
CommKokkos::~CommKokkos()
{
- memory->destroy_kokkos(k_sendlist,sendlist);
+ memoryKK->destroy_kokkos(k_sendlist,sendlist);
sendlist = NULL;
- memory->destroy_kokkos(k_buf_send,buf_send);
+ memoryKK->destroy_kokkos(k_buf_send,buf_send);
buf_send = NULL;
- memory->destroy_kokkos(k_buf_recv,buf_recv);
+ memoryKK->destroy_kokkos(k_buf_recv,buf_recv);
buf_recv = NULL;
}
@@ -379,6 +380,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
MPI_Request request;
int nsize = pair->comm_forward;
+ KokkosBase* pairKKBase = dynamic_cast<KokkosBase*>(pair);
for (iswap = 0; iswap < nswap; iswap++) {
int n = MAX(max_buf_pair,nsize*sendnum[iswap]);
@@ -391,7 +393,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
// pack buffer
- n = pair->pack_forward_comm_kokkos(sendnum[iswap],k_sendlist,
+ n = pairKKBase->pack_forward_comm_kokkos(sendnum[iswap],k_sendlist,
iswap,k_buf_send_pair,pbc_flag[iswap],pbc[iswap]);
// exchange with another proc
@@ -408,7 +410,7 @@ void CommKokkos::forward_comm_pair_device(Pair *pair)
// unpack buffer
- pair->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_pair);
+ pairKKBase->unpack_forward_comm_kokkos(recvnum[iswap],firstrecv[iswap],k_buf_recv_pair);
}
}
@@ -1067,7 +1069,7 @@ void CommKokkos::grow_list(int iswap, int n)
k_sendlist.modify<LMPHostType>();
}
- memory->grow_kokkos(k_sendlist,sendlist,maxswap,size,"comm:sendlist");
+ memoryKK->grow_kokkos(k_sendlist,sendlist,maxswap,size,"comm:sendlist");
for(int i=0;i<maxswap;i++) {
maxsendlist[i]=size; sendlist[i]=&k_sendlist.view<LMPHostType>()(i,0);
@@ -1095,7 +1097,7 @@ void CommKokkos::grow_swap(int n)
k_sendlist.modify<LMPHostType>();
}
- memory->grow_kokkos(k_sendlist,sendlist,maxswap,size,"comm:sendlist");
+ memoryKK->grow_kokkos(k_sendlist,sendlist,maxswap,size,"comm:sendlist");
memory->grow(maxsendlist,n,"comm:maxsendlist");
for (int i=0;i<maxswap;i++) maxsendlist[i]=size;
diff --git a/src/KOKKOS/comm_tiled_kokkos.cpp b/src/KOKKOS/comm_tiled_kokkos.cpp
index adcc634aa1d766858c62e85a9ec6f7557d37da6c..33cd8eaa6e9eabc518a163d1ffbe68bbe0cffc30 100644
--- a/src/KOKKOS/comm_tiled_kokkos.cpp
+++ b/src/KOKKOS/comm_tiled_kokkos.cpp
@@ -25,7 +25,7 @@
#include "compute.h"
#include "output.h"
#include "dump.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
diff --git a/src/KOKKOS/dihedral_charmm_kokkos.cpp b/src/KOKKOS/dihedral_charmm_kokkos.cpp
index 7f2117c97f545021ca35172c62f9299adb9e8275..71635ec76c48d5642e7eccccef8d360c2077fc60 100644
--- a/src/KOKKOS/dihedral_charmm_kokkos.cpp
+++ b/src/KOKKOS/dihedral_charmm_kokkos.cpp
@@ -25,7 +25,7 @@
#include "force.h"
#include "pair.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -56,8 +56,8 @@ template<class DeviceType>
DihedralCharmmKokkos<DeviceType>::~DihedralCharmmKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -81,8 +81,8 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
d_eatom = k_eatom.template view<DeviceType>();
k_eatom_pair = Kokkos::DualView<E_FLOAT*,Kokkos::LayoutRight,DeviceType>("dihedral:eatom_pair",maxeatom);
d_eatom_pair = k_eatom.template view<DeviceType>();
@@ -90,8 +90,8 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
}
if (vflag_atom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
d_vatom = k_vatom.template view<DeviceType>();
k_vatom_pair = Kokkos::DualView<F_FLOAT*[6],Kokkos::LayoutRight,DeviceType>("dihedral:vatom_pair",maxvatom);
d_vatom_pair = k_vatom.template view<DeviceType>();
diff --git a/src/KOKKOS/dihedral_class2_kokkos.cpp b/src/KOKKOS/dihedral_class2_kokkos.cpp
index 89e42c6f836a1f3fa9e502875332bffb8bb4cd08..d32ea4a4611089808f31faf7756967f6572e0f94 100644
--- a/src/KOKKOS/dihedral_class2_kokkos.cpp
+++ b/src/KOKKOS/dihedral_class2_kokkos.cpp
@@ -24,7 +24,7 @@
#include "domain.h"
#include "force.h"
#include "update.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -56,8 +56,8 @@ template<class DeviceType>
DihedralClass2Kokkos<DeviceType>::~DihedralClass2Kokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -75,13 +75,13 @@ void DihedralClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
d_eatom = k_eatom.template view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
d_vatom = k_vatom.template view<DeviceType>();
}
diff --git a/src/KOKKOS/dihedral_opls_kokkos.cpp b/src/KOKKOS/dihedral_opls_kokkos.cpp
index 0ee00ca8db438c2c47eba7443e93039295ab2f93..4349aff48df93848f097bd1130c758ec6be91951 100644
--- a/src/KOKKOS/dihedral_opls_kokkos.cpp
+++ b/src/KOKKOS/dihedral_opls_kokkos.cpp
@@ -24,7 +24,7 @@
#include "domain.h"
#include "force.h"
#include "update.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -56,8 +56,8 @@ template<class DeviceType>
DihedralOPLSKokkos<DeviceType>::~DihedralOPLSKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -75,13 +75,13 @@ void DihedralOPLSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"dihedral:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"dihedral:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
index 552141ced24f50d68108d372405c5cb82da03360..5c106c19f3432edcc5a432d96031b12270bb39bb 100644
--- a/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_eos_table_rx_kokkos.cpp
@@ -21,7 +21,7 @@
#include "atom_kokkos.h"
#include "error.h"
#include "force.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "comm.h"
#include <math.h>
#include "modify.h"
@@ -517,14 +517,14 @@ void FixEOStableRXKokkos<DeviceType>::create_kokkos_tables()
{
const int tlm1 = tablength-1;
- memory->create_kokkos(d_table->lo,h_table->lo,ntables,"Table::lo");
- memory->create_kokkos(d_table->hi,h_table->hi,ntables,"Table::hi");
- memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
+ memoryKK->create_kokkos(d_table->lo,h_table->lo,ntables,"Table::lo");
+ memoryKK->create_kokkos(d_table->hi,h_table->hi,ntables,"Table::hi");
+ memoryKK->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
if(tabstyle == LINEAR) {
- memory->create_kokkos(d_table->r,h_table->r,ntables,tablength,"Table::r");
- memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
- memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
+ memoryKK->create_kokkos(d_table->r,h_table->r,ntables,tablength,"Table::r");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+ memoryKK->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
}
for(int i=0; i < ntables; i++) {
diff --git a/src/KOKKOS/fix_langevin_kokkos.cpp b/src/KOKKOS/fix_langevin_kokkos.cpp
index fb0f329a91bb398bad243493e9d834ac3ab1aa8d..108c3b692ad7f4fcb176a407a558c5dca3685ca8 100644
--- a/src/KOKKOS/fix_langevin_kokkos.cpp
+++ b/src/KOKKOS/fix_langevin_kokkos.cpp
@@ -21,7 +21,7 @@
#include "update.h"
#include "respa.h"
#include "error.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "group.h"
#include "random_mars.h"
#include "compute.h"
@@ -49,9 +49,9 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
int ntypes = atomKK->ntypes;
// allocate per-type arrays for force prefactors
- memory->create_kokkos(k_gfactor1,gfactor1,ntypes+1,"langevin:gfactor1");
- memory->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2");
- memory->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio");
+ memoryKK->create_kokkos(k_gfactor1,gfactor1,ntypes+1,"langevin:gfactor1");
+ memoryKK->create_kokkos(k_gfactor2,gfactor2,ntypes+1,"langevin:gfactor2");
+ memoryKK->create_kokkos(k_ratio,ratio,ntypes+1,"langevin:ratio");
d_gfactor1 = k_gfactor1.template view<DeviceType>();
h_gfactor1 = k_gfactor1.template view<LMPHostType>();
d_gfactor2 = k_gfactor2.template view<DeviceType>();
@@ -92,12 +92,12 @@ FixLangevinKokkos<DeviceType>::FixLangevinKokkos(LAMMPS *lmp, int narg, char **a
template<class DeviceType>
FixLangevinKokkos<DeviceType>::~FixLangevinKokkos()
{
- memory->destroy_kokkos(k_gfactor1,gfactor1);
- memory->destroy_kokkos(k_gfactor2,gfactor2);
- memory->destroy_kokkos(k_ratio,ratio);
- memory->destroy_kokkos(k_flangevin,flangevin);
- if(gjfflag) memory->destroy_kokkos(k_franprev,franprev);
- memory->destroy_kokkos(k_tforce,tforce);
+ memoryKK->destroy_kokkos(k_gfactor1,gfactor1);
+ memoryKK->destroy_kokkos(k_gfactor2,gfactor2);
+ memoryKK->destroy_kokkos(k_ratio,ratio);
+ memoryKK->destroy_kokkos(k_flangevin,flangevin);
+ if(gjfflag) memoryKK->destroy_kokkos(k_franprev,franprev);
+ memoryKK->destroy_kokkos(k_tforce,tforce);
}
/* ---------------------------------------------------------------------- */
@@ -121,7 +121,7 @@ void FixLangevinKokkos<DeviceType>::init()
template<class DeviceType>
void FixLangevinKokkos<DeviceType>::grow_arrays(int nmax)
{
- memory->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev");
+ memoryKK->grow_kokkos(k_franprev,franprev,nmax,3,"langevin:franprev");
d_franprev = k_franprev.template view<DeviceType>();
h_franprev = k_franprev.template view<LMPHostType>();
}
@@ -167,9 +167,9 @@ void FixLangevinKokkos<DeviceType>::post_force(int vflag)
// reallocate flangevin if necessary
if (tallyflag) {
if (nlocal > maxatom1) {
- memory->destroy_kokkos(k_flangevin,flangevin);
+ memoryKK->destroy_kokkos(k_flangevin,flangevin);
maxatom1 = atomKK->nmax;
- memory->create_kokkos(k_flangevin,flangevin,maxatom1,3,"langevin:flangevin");
+ memoryKK->create_kokkos(k_flangevin,flangevin,maxatom1,3,"langevin:flangevin");
d_flangevin = k_flangevin.template view<DeviceType>();
h_flangevin = k_flangevin.template view<LMPHostType>();
}
@@ -671,8 +671,8 @@ void FixLangevinKokkos<DeviceType>::compute_target()
} else {
if (atom->nmax > maxatom2) {
maxatom2 = atom->nmax;
- memory->destroy_kokkos(k_tforce,tforce);
- memory->create_kokkos(k_tforce,tforce,maxatom2,"langevin:tforce");
+ memoryKK->destroy_kokkos(k_tforce,tforce);
+ memoryKK->create_kokkos(k_tforce,tforce,maxatom2,"langevin:tforce");
d_tforce = k_tforce.template view<DeviceType>();
h_tforce = k_tforce.template view<LMPHostType>();
}
diff --git a/src/KOKKOS/fix_nh_kokkos.cpp b/src/KOKKOS/fix_nh_kokkos.cpp
index 7136c776a1de7e39d670fa53c69945f8f1d15b3f..345259e35519b24a6b6b669c175fc9e5bdeaf746 100644
--- a/src/KOKKOS/fix_nh_kokkos.cpp
+++ b/src/KOKKOS/fix_nh_kokkos.cpp
@@ -33,7 +33,7 @@
#include "update.h"
#include "respa.h"
#include "domain_kokkos.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
#include "atom_kokkos.h"
diff --git a/src/KOKKOS/fix_property_atom_kokkos.cpp b/src/KOKKOS/fix_property_atom_kokkos.cpp
index cb52988c318fcbd147a534ac16d2ea5494f5f63d..fe2f101e561f1dca37852084d6be56a6896f8b2d 100644
--- a/src/KOKKOS/fix_property_atom_kokkos.cpp
+++ b/src/KOKKOS/fix_property_atom_kokkos.cpp
@@ -16,7 +16,7 @@
#include "fix_property_atom_kokkos.h"
#include "atom_kokkos.h"
#include "comm.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "update.h"
@@ -60,7 +60,7 @@ void FixPropertyAtomKokkos::grow_arrays(int nmax)
size_t nbytes = (nmax-nmax_old) * sizeof(int);
memset(&atom->ivector[index[m]][nmax_old],0,nbytes);
} else if (style[m] == DOUBLE) {
- memory->grow_kokkos(atomKK->k_dvector,atomKK->dvector,atomKK->k_dvector.dimension_0(),nmax,
+ memoryKK->grow_kokkos(atomKK->k_dvector,atomKK->dvector,atomKK->k_dvector.dimension_0(),nmax,
"atom:dvector");
//memory->grow(atom->dvector[index[m]],nmax,"atom:dvector");
//size_t nbytes = (nmax-nmax_old) * sizeof(double);
diff --git a/src/KOKKOS/fix_qeq_reax_kokkos.cpp b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
index 5d2f6a0438a400302785c70975beee07d4d4f32b..91a22361fc91b4371eb7c7638e4fdb1b9c229d46 100644
--- a/src/KOKKOS/fix_qeq_reax_kokkos.cpp
+++ b/src/KOKKOS/fix_qeq_reax_kokkos.cpp
@@ -35,7 +35,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "pair_reaxc_kokkos.h"
diff --git a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
index 0d74a49ed304498a5f11d55133898a4565e56002..586daadd55e64c3922f52ee16faa454f7b723da5 100644
--- a/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxc_bonds_kokkos.cpp
@@ -31,7 +31,7 @@
#include "compute.h"
#include "input.h"
#include "variable.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "reaxc_list.h"
#include "reaxc_types.h"
@@ -95,7 +95,7 @@ void FixReaxCBondsKokkos::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp)
MPI_Allreduce(&nlocal,&nlocal_max,1,MPI_INT,MPI_MAX,world);
nbuf = 1+(numbonds_max*2+10)*nlocal_max;
- memory->create_kokkos(k_buf,buf,nbuf,"reax/c/bonds:buf");
+ memoryKK->create_kokkos(k_buf,buf,nbuf,"reax/c/bonds:buf");
// Pass information to buffer
if (reaxc->execution_space == Device)
@@ -107,7 +107,7 @@ void FixReaxCBondsKokkos::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp)
// Receive information from buffer for output
RecvBuffer(buf, nbuf, nbuf_local, nlocal_tot, numbonds_max);
- memory->destroy_kokkos(k_buf,buf);
+ memoryKK->destroy_kokkos(k_buf,buf);
}
/* ---------------------------------------------------------------------- */
diff --git a/src/KOKKOS/fix_reaxc_species_kokkos.cpp b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
index f2719f9f0e7048a6db47bf49dfd09979a6f5074b..a676c7ef27ae81cf7ec39e8467e7ecdceb816e06 100644
--- a/src/KOKKOS/fix_reaxc_species_kokkos.cpp
+++ b/src/KOKKOS/fix_reaxc_species_kokkos.cpp
@@ -33,7 +33,7 @@
#include "compute.h"
#include "input.h"
#include "variable.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "reaxc_list.h"
#include "atom_masks.h"
diff --git a/src/KOKKOS/fix_rx_kokkos.cpp b/src/KOKKOS/fix_rx_kokkos.cpp
index b1cfd20be23f57a25981e151a5098c0b43b13ae6..61290ece33dfb72c50dc787542e4cea50fe5a077 100644
--- a/src/KOKKOS/fix_rx_kokkos.cpp
+++ b/src/KOKKOS/fix_rx_kokkos.cpp
@@ -17,7 +17,7 @@
#include "atom_masks.h"
#include "atom_kokkos.h"
#include "force.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "update.h"
#include "respa.h"
#include "modify.h"
@@ -26,6 +26,9 @@
#include "neigh_request.h"
#include "error.h"
#include "math_special_kokkos.h"
+#include "comm.h"
+#include "domain.h"
+#include "kokkos.h"
#include <float.h> // DBL_EPSILON
@@ -81,15 +84,15 @@ FixRxKokkos<DeviceType>::~FixRxKokkos()
if (copymode) return;
if (localTempFlag)
- memory->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal);
+ memoryKK->destroy_kokkos(k_dpdThetaLocal, dpdThetaLocal);
- memory->destroy_kokkos(k_sumWeights, sumWeights);
- //memory->destroy_kokkos(k_sumWeights);
+ memoryKK->destroy_kokkos(k_sumWeights, sumWeights);
+ //memoryKK->destroy_kokkos(k_sumWeights);
//delete [] scratchSpace;
- memory->destroy_kokkos(d_scratchSpace);
+ memoryKK->destroy_kokkos(d_scratchSpace);
- memory->destroy_kokkos(k_cutsq);
+ memoryKK->destroy_kokkos(k_cutsq);
}
/* ---------------------------------------------------------------------- */
@@ -1233,9 +1236,9 @@ void FixRxKokkos<DeviceType>::create_kinetics_data(void)
{
//printf("Inside FixRxKokkos::create_kinetics_data\n");
- memory->create_kokkos( d_kineticsData.Arr, h_kineticsData.Arr, nreactions, "KineticsType::Arr");
- memory->create_kokkos( d_kineticsData.nArr, h_kineticsData.nArr, nreactions, "KineticsType::nArr");
- memory->create_kokkos( d_kineticsData.Ea, h_kineticsData.Ea, nreactions, "KineticsType::Ea");
+ memoryKK->create_kokkos( d_kineticsData.Arr, h_kineticsData.Arr, nreactions, "KineticsType::Arr");
+ memoryKK->create_kokkos( d_kineticsData.nArr, h_kineticsData.nArr, nreactions, "KineticsType::nArr");
+ memoryKK->create_kokkos( d_kineticsData.Ea, h_kineticsData.Ea, nreactions, "KineticsType::Ea");
for (int i = 0; i < nreactions; ++i)
{
@@ -1251,8 +1254,8 @@ void FixRxKokkos<DeviceType>::create_kinetics_data(void)
if (useSparseKinetics)
{
- memory->create_kokkos( d_kineticsData.nu , h_kineticsData.nu , nreactions, sparseKinetics_maxSpecies, "KineticsType::nu");
- memory->create_kokkos( d_kineticsData.nuk, h_kineticsData.nuk, nreactions, sparseKinetics_maxSpecies, "KineticsType::nuk");
+ memoryKK->create_kokkos( d_kineticsData.nu , h_kineticsData.nu , nreactions, sparseKinetics_maxSpecies, "KineticsType::nu");
+ memoryKK->create_kokkos( d_kineticsData.nuk, h_kineticsData.nuk, nreactions, sparseKinetics_maxSpecies, "KineticsType::nuk");
for (int i = 0; i < nreactions; ++i)
for (int k = 0; k < sparseKinetics_maxSpecies; ++k)
@@ -1266,8 +1269,8 @@ void FixRxKokkos<DeviceType>::create_kinetics_data(void)
if (SparseKinetics_enableIntegralReactions)
{
- memory->create_kokkos( d_kineticsData.inu, h_kineticsData.inu, nreactions, sparseKinetics_maxSpecies, "KineticsType::inu");
- memory->create_kokkos( d_kineticsData.isIntegral, h_kineticsData.isIntegral, nreactions, "KineticsType::isIntegral");
+ memoryKK->create_kokkos( d_kineticsData.inu, h_kineticsData.inu, nreactions, sparseKinetics_maxSpecies, "KineticsType::inu");
+ memoryKK->create_kokkos( d_kineticsData.isIntegral, h_kineticsData.isIntegral, nreactions, "KineticsType::isIntegral");
for (int i = 0; i < nreactions; ++i)
{
@@ -1286,9 +1289,9 @@ void FixRxKokkos<DeviceType>::create_kinetics_data(void)
//{
// Dense option
- memory->create_kokkos( d_kineticsData.stoich, h_kineticsData.stoich, nreactions, nspecies, "KineticsType::stoich");
- memory->create_kokkos( d_kineticsData.stoichReactants, h_kineticsData.stoichReactants, nreactions, nspecies, "KineticsType::stoichReactants");
- memory->create_kokkos( d_kineticsData.stoichProducts, h_kineticsData.stoichProducts, nreactions, nspecies, "KineticsType::stoichProducts");
+ memoryKK->create_kokkos( d_kineticsData.stoich, h_kineticsData.stoich, nreactions, nspecies, "KineticsType::stoich");
+ memoryKK->create_kokkos( d_kineticsData.stoichReactants, h_kineticsData.stoichReactants, nreactions, nspecies, "KineticsType::stoichReactants");
+ memoryKK->create_kokkos( d_kineticsData.stoichProducts, h_kineticsData.stoichProducts, nreactions, nspecies, "KineticsType::stoichProducts");
for (int i = 0; i < nreactions; ++i)
for (int k = 0; k < nspecies; ++k)
@@ -1445,8 +1448,8 @@ void FixRxKokkos<DeviceType>::solve_reactions(const int vflag, const bool isPreF
const int count = nlocal + (newton_pair ? nghost : 0);
if (count > k_dpdThetaLocal.template view<DeviceType>().dimension_0()) {
- memory->destroy_kokkos (k_dpdThetaLocal, dpdThetaLocal);
- memory->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal");
+ memoryKK->destroy_kokkos (k_dpdThetaLocal, dpdThetaLocal);
+ memoryKK->create_kokkos (k_dpdThetaLocal, dpdThetaLocal, count, "FixRxKokkos::dpdThetaLocal");
this->d_dpdThetaLocal = k_dpdThetaLocal.template view<DeviceType>();
this->h_dpdThetaLocal = k_dpdThetaLocal.h_view;
}
@@ -1511,8 +1514,8 @@ void FixRxKokkos<DeviceType>::solve_reactions(const int vflag, const bool isPreF
if (odeIntegrationFlag == ODE_LAMMPS_RKF45 && diagnosticFrequency == 1)
{
- memory->create_kokkos (k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps, nlocal, "FixRxKokkos::diagnosticCounterPerODEnSteps");
- memory->create_kokkos (k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs, nlocal, "FixRxKokkos::diagnosticCounterPerODEnFuncs");
+ memoryKK->create_kokkos (k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps, nlocal, "FixRxKokkos::diagnosticCounterPerODEnSteps");
+ memoryKK->create_kokkos (k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs, nlocal, "FixRxKokkos::diagnosticCounterPerODEnFuncs");
d_diagnosticCounterPerODEnSteps = k_diagnosticCounterPerODEnSteps.template view<DeviceType>();
d_diagnosticCounterPerODEnFuncs = k_diagnosticCounterPerODEnFuncs.template view<DeviceType>();
@@ -1542,8 +1545,8 @@ void FixRxKokkos<DeviceType>::solve_reactions(const int vflag, const bool isPreF
//typename ArrayTypes<DeviceType>::t_double_1d d_scratchSpace("d_scratchSpace", scratchSpaceSize * nlocal);
if (nlocal*scratchSpaceSize > d_scratchSpace.dimension_0()) {
- memory->destroy_kokkos (d_scratchSpace);
- memory->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace");
+ memoryKK->destroy_kokkos (d_scratchSpace);
+ memoryKK->create_kokkos (d_scratchSpace, nlocal*scratchSpaceSize, "FixRxKokkos::d_scratchSpace");
}
#if 0
@@ -1811,8 +1814,8 @@ void FixRxKokkos<DeviceType>::odeDiagnostics(void)
my_min[FuncSum] = std::min( my_min[FuncSum], (double)nFuncs );
}
- memory->destroy_kokkos( k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps );
- memory->destroy_kokkos( k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs );
+ memoryKK->destroy_kokkos( k_diagnosticCounterPerODEnSteps, diagnosticCounterPerODEnSteps );
+ memoryKK->destroy_kokkos( k_diagnosticCounterPerODEnFuncs, diagnosticCounterPerODEnFuncs );
MPI_Reduce (my_sum_sq, sum_sq, 2*numCounters, MPI_DOUBLE, MPI_SUM, 0, world);
@@ -2022,10 +2025,10 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
{
const int ntypes = atom->ntypes;
- //memory->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq");
+ //memoryKK->create_kokkos (k_cutsq, h_cutsq, ntypes+1, ntypes+1, "pair:cutsq");
if (ntypes+1 > k_cutsq.dimension_0()) {
- memory->destroy_kokkos (k_cutsq);
- memory->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq");
+ memoryKK->destroy_kokkos (k_cutsq);
+ memoryKK->create_kokkos (k_cutsq, ntypes+1, ntypes+1, "FixRxKokkos::k_cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
}
@@ -2043,10 +2046,10 @@ void FixRxKokkos<DeviceType>::computeLocalTemperature()
// Initialize the local temperature weight array
int sumWeightsCt = nlocal + (NEWTON_PAIR ? nghost : 0);
- //memory->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights");
+ //memoryKK->create_kokkos (k_sumWeights, sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights");
if (sumWeightsCt > k_sumWeights.template view<DeviceType>().dimension_0()) {
- memory->destroy_kokkos(k_sumWeights, sumWeights);
- memory->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights");
+ memoryKK->destroy_kokkos(k_sumWeights, sumWeights);
+ memoryKK->create_kokkos (k_sumWeights, sumWeightsCt, "FixRxKokkos::sumWeights");
d_sumWeights = k_sumWeights.template view<DeviceType>();
h_sumWeights = k_sumWeights.h_view;
}
diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 2ef04ad6ee3285534ab1f36a26842641fcf5802c..e99160989497381ef63985fad512ec3e2d3af664 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -22,10 +22,11 @@
#include "respa.h"
#include "input.h"
#include "variable.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "force.h"
#include "atom_masks.h"
+#include "kokkos_base.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@@ -45,7 +46,7 @@ FixSetForceKokkos<DeviceType>::FixSetForceKokkos(LAMMPS *lmp, int narg, char **a
datamask_modify = EMPTY_MASK;
memory->destroy(sforce);
- memory->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
+ memoryKK->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
}
/* ---------------------------------------------------------------------- */
@@ -55,7 +56,7 @@ FixSetForceKokkos<DeviceType>::~FixSetForceKokkos()
{
if (copymode) return;
- memory->destroy_kokkos(k_sforce,sforce);
+ memoryKK->destroy_kokkos(k_sforce,sforce);
sforce = NULL;
}
@@ -90,7 +91,8 @@ void FixSetForceKokkos<DeviceType>::post_force(int vflag)
region = domain->regions[iregion];
region->prematch();
DAT::tdual_int_1d k_match = DAT::tdual_int_1d("setforce:k_match",nlocal);
- region->match_all_kokkos(groupbit,k_match);
+ KokkosBase* regionKKBase = dynamic_cast<KokkosBase*>(region);
+ regionKKBase->match_all_kokkos(groupbit,k_match);
k_match.template sync<DeviceType>();
d_match = k_match.template view<DeviceType>();
}
@@ -99,8 +101,8 @@ void FixSetForceKokkos<DeviceType>::post_force(int vflag)
if (varflag == ATOM && atom->nmax > maxatom) {
maxatom = atom->nmax;
- memory->destroy_kokkos(k_sforce,sforce);
- memory->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
+ memoryKK->destroy_kokkos(k_sforce,sforce);
+ memoryKK->create_kokkos(k_sforce,sforce,maxatom,3,"setforce:sforce");
}
foriginal[0] = foriginal[1] = foriginal[2] = 0.0;
diff --git a/src/KOKKOS/fix_shardlow_kokkos.cpp b/src/KOKKOS/fix_shardlow_kokkos.cpp
index 98bbb02714ca454b01e4ac3b65351b3d029ac06e..cc1bd6bede9fabe94f270464cd1ead9558ecad8e 100644
--- a/src/KOKKOS/fix_shardlow_kokkos.cpp
+++ b/src/KOKKOS/fix_shardlow_kokkos.cpp
@@ -50,7 +50,7 @@
#include "neighbor.h"
#include "neigh_list_kokkos.h"
#include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "domain.h"
#include "modify.h"
// #include "pair_dpd_fdt.h"
diff --git a/src/KOKKOS/gridcomm_kokkos.cpp b/src/KOKKOS/gridcomm_kokkos.cpp
index 6871ef67aee6464b442e67e21dc0776e486d5a43..fdfaf296ef335f30654c1aea300db1102dfca772 100644
--- a/src/KOKKOS/gridcomm_kokkos.cpp
+++ b/src/KOKKOS/gridcomm_kokkos.cpp
@@ -15,8 +15,9 @@
#include "gridcomm_kokkos.h"
#include "comm.h"
#include "kspace.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
+#include "kokkos_base.h"
using namespace LAMMPS_NS;
@@ -126,8 +127,8 @@ template<class DeviceType>
GridCommKokkos<DeviceType>::~GridCommKokkos()
{
for (int i = 0; i < nswap; i++) {
- //memory->destroy_kokkos(swap[i].k_packlist,swap[i].packlist);
- //memory->destroy_kokkos(swap[i].k_unpacklist,swap[i].unpacklist);
+ //memoryKK->destroy_kokkos(swap[i].k_packlist,swap[i].packlist);
+ //memoryKK->destroy_kokkos(swap[i].k_unpacklist,swap[i].unpacklist);
}
memory->sfree(swap);
@@ -515,11 +516,13 @@ void GridCommKokkos<DeviceType>::forward_comm(KSpace *kspace, int which)
k_packlist.sync<DeviceType>();
k_unpacklist.sync<DeviceType>();
+ KokkosBase* kspaceKKBase = dynamic_cast<KokkosBase*>(kspace);
+
for (int m = 0; m < nswap; m++) {
if (swap[m].sendproc == me)
- kspace->pack_forward_kokkos(which,k_buf2,swap[m].npack,k_packlist,m);
+ kspaceKKBase->pack_forward_kspace_kokkos(which,k_buf2,swap[m].npack,k_packlist,m);
else
- kspace->pack_forward_kokkos(which,k_buf1,swap[m].npack,k_packlist,m);
+ kspaceKKBase->pack_forward_kspace_kokkos(which,k_buf1,swap[m].npack,k_packlist,m);
if (swap[m].sendproc != me) {
MPI_Irecv(k_buf2.view<DeviceType>().ptr_on_device(),nforward*swap[m].nunpack,MPI_FFT_SCALAR,
@@ -529,7 +532,7 @@ void GridCommKokkos<DeviceType>::forward_comm(KSpace *kspace, int which)
MPI_Wait(&request,MPI_STATUS_IGNORE);
}
- kspace->unpack_forward_kokkos(which,k_buf2,swap[m].nunpack,k_unpacklist,m);
+ kspaceKKBase->unpack_forward_kspace_kokkos(which,k_buf2,swap[m].nunpack,k_unpacklist,m);
}
}
@@ -544,11 +547,13 @@ void GridCommKokkos<DeviceType>::reverse_comm(KSpace *kspace, int which)
k_packlist.sync<DeviceType>();
k_unpacklist.sync<DeviceType>();
+ KokkosBase* kspaceKKBase = dynamic_cast<KokkosBase*>(kspace);
+
for (int m = nswap-1; m >= 0; m--) {
if (swap[m].recvproc == me)
- kspace->pack_reverse_kokkos(which,k_buf2,swap[m].nunpack,k_unpacklist,m);
+ kspaceKKBase->pack_reverse_kspace_kokkos(which,k_buf2,swap[m].nunpack,k_unpacklist,m);
else
- kspace->pack_reverse_kokkos(which,k_buf1,swap[m].nunpack,k_unpacklist,m);
+ kspaceKKBase->pack_reverse_kspace_kokkos(which,k_buf1,swap[m].nunpack,k_unpacklist,m);
if (swap[m].recvproc != me) {
MPI_Irecv(k_buf2.view<DeviceType>().ptr_on_device(),nreverse*swap[m].npack,MPI_FFT_SCALAR,
@@ -558,7 +563,7 @@ void GridCommKokkos<DeviceType>::reverse_comm(KSpace *kspace, int which)
MPI_Wait(&request,MPI_STATUS_IGNORE);
}
- kspace->unpack_reverse_kokkos(which,k_buf2,swap[m].npack,k_packlist,m);
+ kspaceKKBase->unpack_reverse_kspace_kokkos(which,k_buf2,swap[m].npack,k_packlist,m);
}
}
diff --git a/src/KOKKOS/improper_class2_kokkos.cpp b/src/KOKKOS/improper_class2_kokkos.cpp
index c2cb7dfe2bf55df1f64988abe60a152d42984654..d2d465a250f1ff97bfd4668fe26eec489f62f850 100644
--- a/src/KOKKOS/improper_class2_kokkos.cpp
+++ b/src/KOKKOS/improper_class2_kokkos.cpp
@@ -26,7 +26,7 @@
#include "force.h"
#include "update.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -58,8 +58,8 @@ template<class DeviceType>
ImproperClass2Kokkos<DeviceType>::~ImproperClass2Kokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -78,15 +78,15 @@ void ImproperClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.template view<DeviceType>();
//}
}
if (vflag_atom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.template view<DeviceType>();
//}
}
diff --git a/src/KOKKOS/improper_harmonic_kokkos.cpp b/src/KOKKOS/improper_harmonic_kokkos.cpp
index 73e105864f630b0516ac90ba41058cf101878bea..49dd36ed194da6ea94df99144f75602ed11af5ea 100644
--- a/src/KOKKOS/improper_harmonic_kokkos.cpp
+++ b/src/KOKKOS/improper_harmonic_kokkos.cpp
@@ -26,7 +26,7 @@
#include "force.h"
#include "update.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -58,8 +58,8 @@ template<class DeviceType>
ImproperHarmonicKokkos<DeviceType>::~ImproperHarmonicKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -78,15 +78,15 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (eflag_atom) {
//if(k_eatom.dimension_0()<maxeatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"improper:eatom");
d_eatom = k_eatom.template view<DeviceType>();
//}
}
if (vflag_atom) {
//if(k_vatom.dimension_0()<maxvatom) { // won't work without adding zero functor
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"improper:vatom");
d_vatom = k_vatom.template view<DeviceType>();
//}
}
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 2b02624dcef30f29947183cb4f2a5acb68916779..5a742233534403a48b99ca12eae8f8873583401f 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -23,6 +23,7 @@
#include "neighbor_kokkos.h"
#include "neigh_list_kokkos.h"
#include "error.h"
+#include "memory_kokkos.h"
using namespace LAMMPS_NS;
@@ -33,6 +34,10 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
kokkos_exists = 1;
lmp->kokkos = this;
+ delete memory;
+ memory = new MemoryKokkos(lmp);
+ memoryKK = (MemoryKokkos*) memory;
+
auto_sync = 1;
int me = 0;
diff --git a/src/KOKKOS/kokkos_base.h b/src/KOKKOS/kokkos_base.h
new file mode 100644
index 0000000000000000000000000000000000000000..3279cb2947272022704036cbd51ddcb10ff788ef
--- /dev/null
+++ b/src/KOKKOS/kokkos_base.h
@@ -0,0 +1,47 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef KOKKOS_BASE_H
+#define KOKKOS_BASE_H
+
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class KokkosBase {
+ public:
+ KokkosBase() {}
+
+ //Kspace
+ virtual void pack_forward_kspace_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
+ virtual void unpack_forward_kspace_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
+ virtual void pack_reverse_kspace_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
+ virtual void unpack_reverse_kspace_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
+
+ // Pair
+ virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d,
+ int, DAT::tdual_xfloat_1d &,
+ int, int *) {return 0;};
+ virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {}
+
+ // Region
+ virtual void match_all_kokkos(int, DAT::tdual_int_1d) {}
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+*/
diff --git a/src/KOKKOS/memory_kokkos.h b/src/KOKKOS/memory_kokkos.h
index 8ade198c4056727f78b620300b72783f15375431..9f930faae2e4f973a0849064a585888e29a8483f 100644
--- a/src/KOKKOS/memory_kokkos.h
+++ b/src/KOKKOS/memory_kokkos.h
@@ -11,6 +11,18 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
+#ifndef LMP_MEMORY_KOKKOS_H
+#define LMP_MEMORY_KOKKOS_H
+
+#include "memory.h"
+#include "kokkos_type.h"
+
+namespace LAMMPS_NS {
+
+class MemoryKokkos : public Memory {
+ public:
+ MemoryKokkos(class LAMMPS *lmp) : Memory(lmp) {}
+
/* ----------------------------------------------------------------------
Kokkos versions of create/grow/destroy multi-dimensional arrays
------------------------------------------------------------------------- */
@@ -279,3 +291,10 @@ void destroy_kokkos(TYPE data, typename TYPE::value_type** &array)
sfree(array);
array = NULL;
}
+
+};
+
+}
+
+#endif
+
diff --git a/src/KOKKOS/nbin_ssa_kokkos.cpp b/src/KOKKOS/nbin_ssa_kokkos.cpp
index ab97cb584805b6328df67cfe954d02ba44fc3907..1a881658567524b181bbeb52af3b97a17246fc12 100644
--- a/src/KOKKOS/nbin_ssa_kokkos.cpp
+++ b/src/KOKKOS/nbin_ssa_kokkos.cpp
@@ -26,7 +26,7 @@
#include "error.h"
#include "atom_masks.h"
-// #include "memory.h"
+// #include "memory_kokkos.h"
using namespace LAMMPS_NS;
diff --git a/src/KOKKOS/neigh_bond_kokkos.cpp b/src/KOKKOS/neigh_bond_kokkos.cpp
index a674e7cec48a0e16ff9aa91f36ec85c53b23c0a5..3ecc8b5e516c8243a36a668fcdceb7b434e7145c 100644
--- a/src/KOKKOS/neigh_bond_kokkos.cpp
+++ b/src/KOKKOS/neigh_bond_kokkos.cpp
@@ -24,7 +24,7 @@
#include "domain_kokkos.h"
#include "output.h"
#include "thermo.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "modify.h"
#include "fix.h"
@@ -80,27 +80,27 @@ void NeighBondKokkos<DeviceType>::init_topology_kk() {
if (atom->molecular && atom->nbonds && maxbond == 0) {
if (nprocs == 1) maxbond = atom->nbonds;
else maxbond = static_cast<int> (LB_FACTOR * atom->nbonds / nprocs);
- memory->create_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neigh:neighbor->bondlist");
+ memoryKK->create_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neigh:neighbor->bondlist");
}
if (atom->molecular && atom->nangles && maxangle == 0) {
if (nprocs == 1) maxangle = atom->nangles;
else maxangle = static_cast<int> (LB_FACTOR * atom->nangles / nprocs);
- memory->create_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neigh:neighbor->anglelist");
+ memoryKK->create_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neigh:neighbor->anglelist");
}
if (atom->molecular && atom->ndihedrals && maxdihedral == 0) {
if (nprocs == 1) maxdihedral = atom->ndihedrals;
else maxdihedral = static_cast<int>
(LB_FACTOR * atom->ndihedrals / nprocs);
- memory->create_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neigh:neighbor->dihedrallist");
+ memoryKK->create_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neigh:neighbor->dihedrallist");
}
if (atom->molecular && atom->nimpropers && maximproper == 0) {
if (nprocs == 1) maximproper = atom->nimpropers;
else maximproper = static_cast<int>
(LB_FACTOR * atom->nimpropers / nprocs);
- memory->create_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neigh:neighbor->improperlist");
+ memoryKK->create_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neigh:neighbor->improperlist");
}
// set flags that determine which topology neighboring routines to use
@@ -283,7 +283,7 @@ void NeighBondKokkos<DeviceType>::bond_all()
k_fail_flag.template sync<LMPHostType>();
if (h_fail_flag()) {
maxbond = neighbor->nbondlist + BONDDELTA;
- memory->grow_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neighbor:neighbor->bondlist");
+ memoryKK->grow_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neighbor:neighbor->bondlist");
v_bondlist = k_bondlist.view<DeviceType>();
}
} while (h_fail_flag());
@@ -378,7 +378,7 @@ void NeighBondKokkos<DeviceType>::bond_partial()
k_fail_flag.template sync<LMPHostType>();
if (h_fail_flag()) {
maxbond = neighbor->nbondlist + BONDDELTA;
- memory->grow_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neighbor:neighbor->bondlist");
+ memoryKK->grow_kokkos(k_bondlist,neighbor->bondlist,maxbond,3,"neighbor:neighbor->bondlist");
v_bondlist = k_bondlist.view<DeviceType>();
}
} while (h_fail_flag());
@@ -500,7 +500,7 @@ void NeighBondKokkos<DeviceType>::angle_all()
k_fail_flag.template sync<LMPHostType>();
if (h_fail_flag()) {
maxangle = neighbor->nanglelist + BONDDELTA;
- memory->grow_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neighbor:neighbor->anglelist");
+ memoryKK->grow_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neighbor:neighbor->anglelist");
v_anglelist = k_anglelist.view<DeviceType>();
}
} while (h_fail_flag());
@@ -602,7 +602,7 @@ void NeighBondKokkos<DeviceType>::angle_partial()
k_fail_flag.template sync<LMPHostType>();
if (h_fail_flag()) {
maxangle = neighbor->nanglelist + BONDDELTA;
- memory->grow_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neighbor:neighbor->anglelist");
+ memoryKK->grow_kokkos(k_anglelist,neighbor->anglelist,maxangle,4,"neighbor:neighbor->anglelist");
v_anglelist = k_anglelist.view<DeviceType>();
}
} while (h_fail_flag());
@@ -744,7 +744,7 @@ void NeighBondKokkos<DeviceType>::dihedral_all()
k_fail_flag.template sync<LMPHostType>();
if (h_fail_flag()) {
maxdihedral = neighbor->ndihedrallist + BONDDELTA;
- memory->grow_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neighbor:neighbor->dihedrallist");
+ memoryKK->grow_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neighbor:neighbor->dihedrallist");
v_dihedrallist = k_dihedrallist.view<DeviceType>();
}
} while (h_fail_flag());
@@ -851,7 +851,7 @@ void NeighBondKokkos<DeviceType>::dihedral_partial()
k_fail_flag.template sync<LMPHostType>();
if (h_fail_flag()) {
maxdihedral = neighbor->ndihedrallist + BONDDELTA;
- memory->grow_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neighbor:neighbor->dihedrallist");
+ memoryKK->grow_kokkos(k_dihedrallist,neighbor->dihedrallist,maxdihedral,5,"neighbor:neighbor->dihedrallist");
v_dihedrallist = k_dihedrallist.view<DeviceType>();
}
} while (h_fail_flag());
@@ -1015,7 +1015,7 @@ void NeighBondKokkos<DeviceType>::improper_all()
k_fail_flag.template sync<LMPHostType>();
if (h_fail_flag()) {
maximproper = neighbor->nimproperlist + BONDDELTA;
- memory->grow_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neighbor:neighbor->improperlist");
+ memoryKK->grow_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neighbor:neighbor->improperlist");
v_improperlist = k_improperlist.view<DeviceType>();
}
} while (h_fail_flag());
@@ -1122,7 +1122,7 @@ void NeighBondKokkos<DeviceType>::improper_partial()
k_fail_flag.template sync<LMPHostType>();
if (h_fail_flag()) {
maximproper = neighbor->nimproperlist + BONDDELTA;
- memory->grow_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neighbor:neighbor->improperlist");
+ memoryKK->grow_kokkos(k_improperlist,neighbor->improperlist,maximproper,5,"neighbor:neighbor->improperlist");
v_improperlist = k_improperlist.view<DeviceType>();
}
} while (h_fail_flag());
diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp
index 04454e53cb302e2ad696809c034e1925a8aaa83d..98294a802aaa88e16a2c1ca8269cf235d149ff3a 100644
--- a/src/KOKKOS/neigh_list_kokkos.cpp
+++ b/src/KOKKOS/neigh_list_kokkos.cpp
@@ -13,7 +13,7 @@
#include "neigh_list_kokkos.h"
#include "atom.h"
-#include "memory.h"
+#include "memory_kokkos.h"
using namespace LAMMPS_NS;
diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp
index f34b149864d1c24179fdf2f41be36143ed5f9807..8d36add10bd6a10d8d861cd0cff5a27cef5fd1f3 100644
--- a/src/KOKKOS/neighbor_kokkos.cpp
+++ b/src/KOKKOS/neighbor_kokkos.cpp
@@ -12,11 +12,11 @@
------------------------------------------------------------------------- */
#include "neighbor_kokkos.h"
-#include "atom.h"
+#include "atom_kokkos.h"
#include "pair.h"
#include "fix.h"
#include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "update.h"
#include "atom_masks.h"
#include "error.h"
@@ -52,24 +52,24 @@ NeighborKokkos::NeighborKokkos(LAMMPS *lmp) : Neighbor(lmp),
NeighborKokkos::~NeighborKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_cutneighsq,cutneighsq);
+ memoryKK->destroy_kokkos(k_cutneighsq,cutneighsq);
cutneighsq = NULL;
- memory->destroy_kokkos(k_ex_type,ex_type);
- memory->destroy_kokkos(k_ex1_type,ex1_type);
- memory->destroy_kokkos(k_ex2_type,ex2_type);
- memory->destroy_kokkos(k_ex1_group,ex1_group);
- memory->destroy_kokkos(k_ex2_group,ex2_group);
- memory->destroy_kokkos(k_ex_mol_group,ex_mol_group);
- memory->destroy_kokkos(k_ex1_bit,ex1_bit);
- memory->destroy_kokkos(k_ex2_bit,ex2_bit);
- memory->destroy_kokkos(k_ex_mol_bit,ex_mol_bit);
- memory->destroy_kokkos(k_ex_mol_intra,ex_mol_intra);
-
- memory->destroy_kokkos(k_bondlist,bondlist);
- memory->destroy_kokkos(k_anglelist,anglelist);
- memory->destroy_kokkos(k_dihedrallist,dihedrallist);
- memory->destroy_kokkos(k_improperlist,improperlist);
+ memoryKK->destroy_kokkos(k_ex_type,ex_type);
+ memoryKK->destroy_kokkos(k_ex1_type,ex1_type);
+ memoryKK->destroy_kokkos(k_ex2_type,ex2_type);
+ memoryKK->destroy_kokkos(k_ex1_group,ex1_group);
+ memoryKK->destroy_kokkos(k_ex2_group,ex2_group);
+ memoryKK->destroy_kokkos(k_ex_mol_group,ex_mol_group);
+ memoryKK->destroy_kokkos(k_ex1_bit,ex1_bit);
+ memoryKK->destroy_kokkos(k_ex2_bit,ex2_bit);
+ memoryKK->destroy_kokkos(k_ex_mol_bit,ex_mol_bit);
+ memoryKK->destroy_kokkos(k_ex_mol_intra,ex_mol_intra);
+
+ memoryKK->destroy_kokkos(k_bondlist,bondlist);
+ memoryKK->destroy_kokkos(k_anglelist,anglelist);
+ memoryKK->destroy_kokkos(k_dihedrallist,dihedrallist);
+ memoryKK->destroy_kokkos(k_improperlist,improperlist);
}
}
@@ -90,7 +90,7 @@ void NeighborKokkos::init()
void NeighborKokkos::init_cutneighsq_kokkos(int n)
{
- memory->create_kokkos(k_cutneighsq,cutneighsq,n+1,n+1,"neigh:cutneighsq");
+ memoryKK->create_kokkos(k_cutneighsq,cutneighsq,n+1,n+1,"neigh:cutneighsq");
k_cutneighsq.modify<LMPHostType>();
}
@@ -112,7 +112,7 @@ void NeighborKokkos::create_kokkos_list(int i)
void NeighborKokkos::init_ex_type_kokkos(int n)
{
- memory->create_kokkos(k_ex_type,ex_type,n+1,n+1,"neigh:ex_type");
+ memoryKK->create_kokkos(k_ex_type,ex_type,n+1,n+1,"neigh:ex_type");
k_ex_type.modify<LMPHostType>();
}
@@ -120,9 +120,9 @@ void NeighborKokkos::init_ex_type_kokkos(int n)
void NeighborKokkos::init_ex_bit_kokkos()
{
- memory->create_kokkos(k_ex1_bit, ex1_bit, nex_group, "neigh:ex1_bit");
+ memoryKK->create_kokkos(k_ex1_bit, ex1_bit, nex_group, "neigh:ex1_bit");
k_ex1_bit.modify<LMPHostType>();
- memory->create_kokkos(k_ex2_bit, ex2_bit, nex_group, "neigh:ex2_bit");
+ memoryKK->create_kokkos(k_ex2_bit, ex2_bit, nex_group, "neigh:ex2_bit");
k_ex2_bit.modify<LMPHostType>();
}
@@ -130,7 +130,7 @@ void NeighborKokkos::init_ex_bit_kokkos()
void NeighborKokkos::init_ex_mol_bit_kokkos()
{
- memory->create_kokkos(k_ex_mol_bit, ex_mol_bit, nex_mol, "neigh:ex_mol_bit");
+ memoryKK->create_kokkos(k_ex_mol_bit, ex_mol_bit, nex_mol, "neigh:ex_mol_bit");
k_ex_mol_bit.modify<LMPHostType>();
}
@@ -138,7 +138,7 @@ void NeighborKokkos::init_ex_mol_bit_kokkos()
void NeighborKokkos::grow_ex_mol_intra_kokkos()
{
- memory->grow_kokkos(k_ex_mol_intra, ex_mol_intra, maxex_mol, "neigh:ex_mol_intra");
+ memoryKK->grow_kokkos(k_ex_mol_intra, ex_mol_intra, maxex_mol, "neigh:ex_mol_intra");
k_ex_mol_intra.modify<LMPHostType>();
}
@@ -335,29 +335,29 @@ void NeighborKokkos::operator()(TagNeighborXhold<DeviceType>, const int &i) cons
/* ---------------------------------------------------------------------- */
void NeighborKokkos::modify_ex_type_grow_kokkos(){
- memory->grow_kokkos(k_ex1_type,ex1_type,maxex_type,"neigh:ex1_type");
+ memoryKK->grow_kokkos(k_ex1_type,ex1_type,maxex_type,"neigh:ex1_type");
k_ex1_type.modify<LMPHostType>();
- memory->grow_kokkos(k_ex2_type,ex2_type,maxex_type,"neigh:ex2_type");
+ memoryKK->grow_kokkos(k_ex2_type,ex2_type,maxex_type,"neigh:ex2_type");
k_ex2_type.modify<LMPHostType>();
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::modify_ex_group_grow_kokkos(){
- memory->grow_kokkos(k_ex1_group,ex1_group,maxex_group,"neigh:ex1_group");
+ memoryKK->grow_kokkos(k_ex1_group,ex1_group,maxex_group,"neigh:ex1_group");
k_ex1_group.modify<LMPHostType>();
- memory->grow_kokkos(k_ex2_group,ex2_group,maxex_group,"neigh:ex2_group");
+ memoryKK->grow_kokkos(k_ex2_group,ex2_group,maxex_group,"neigh:ex2_group");
k_ex2_group.modify<LMPHostType>();
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::modify_mol_group_grow_kokkos(){
- memory->grow_kokkos(k_ex_mol_group,ex_mol_group,maxex_mol,"neigh:ex_mol_group");
+ memoryKK->grow_kokkos(k_ex_mol_group,ex_mol_group,maxex_mol,"neigh:ex_mol_group");
k_ex_mol_group.modify<LMPHostType>();
}
/* ---------------------------------------------------------------------- */
void NeighborKokkos::modify_mol_intra_grow_kokkos(){
- memory->grow_kokkos(k_ex_mol_intra,ex_mol_intra,maxex_mol,"neigh:ex_mol_intra");
+ memoryKK->grow_kokkos(k_ex_mol_intra,ex_mol_intra,maxex_mol,"neigh:ex_mol_intra");
k_ex_mol_intra.modify<LMPHostType>();
}
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
index 0da8a0a3d6a9267bc6e45a74aa4b52f2f2471c47..ba3eda64ddee4e389b771f5e47168c98c5a6fa08 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -65,8 +65,8 @@ PairBuckCoulCutKokkos<DeviceType>::~PairBuckCoulCutKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
k_cut_ljsq = DAT::tdual_ffloat_2d();
k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -98,13 +98,13 @@ void PairBuckCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -252,13 +252,13 @@ void PairBuckCoulCutKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
memory->destroy(cut_coulsq);
- memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType>("PairBuckCoulCut::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
index 3a5cbd868f725c54a95c6c6cb0fc9a2335137ea5..19af349a63588a464f4e1785be291510fd91acfa 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -73,8 +73,8 @@ template<class DeviceType>
PairBuckCoulLongKokkos<DeviceType>::~PairBuckCoulLongKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
k_cut_ljsq = DAT::tdual_ffloat_2d();
k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -117,13 +117,13 @@ void PairBuckCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -308,14 +308,14 @@ void PairBuckCoulLongKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
- memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_buck_coul**,Kokkos::LayoutRight,DeviceType>("PairBuckCoulLong::params",n+1,n+1);
diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp
index e7640471d501bc8be6778c4acb32395e18cf950a..fcf14533dc991d469ad1c0e65951ca80d515b0b2 100644
--- a/src/KOKKOS/pair_buck_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -61,8 +61,8 @@ template<class DeviceType>
PairBuckKokkos<DeviceType>::~PairBuckKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
memory->sfree(cutsq);
eatom = NULL;
@@ -87,13 +87,13 @@ void PairBuckKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -194,7 +194,7 @@ void PairBuckKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_buck**,Kokkos::LayoutRight,DeviceType>("PairBuck::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_coul_cut_kokkos.cpp b/src/KOKKOS/pair_coul_cut_kokkos.cpp
index 8edf093e2e118a4315b899aa6c304a9e78f670f9..e20e243c09aefb7313cbe13ce50a498356ea405d 100644
--- a/src/KOKKOS/pair_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_cut_kokkos.cpp
@@ -27,7 +27,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -55,7 +55,7 @@ template<class DeviceType>
PairCoulCutKokkos<DeviceType>::~PairCoulCutKokkos()
{
if (allocated)
- memory->destroy_kokkos(k_cutsq, cutsq);
+ memoryKK->destroy_kokkos(k_cutsq, cutsq);
}
/* ---------------------------------------------------------------------- */
@@ -86,13 +86,13 @@ void PairCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -190,7 +190,7 @@ void PairCoulCutKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_cut_ljsq = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("pair:cut_ljsq",n+1,n+1);
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp
index c331ab8da8f5881441985a0bfdf69d7f9da8bc8d..4cac18cacfcaf2ba3274a3feeb6e6f3d3a65c4bf 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -62,7 +62,7 @@ template<class DeviceType>
PairCoulDebyeKokkos<DeviceType>::~PairCoulDebyeKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_cutsq, cutsq);
+ memoryKK->destroy_kokkos(k_cutsq, cutsq);
}
}
@@ -93,13 +93,13 @@ void PairCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -218,7 +218,7 @@ void PairCoulDebyeKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulDebye::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
index e6f5407f2d16990085495915562a4c564861aa81..f77e63bbf0551b0412b21e0b7631c098ff082f78 100644
--- a/src/KOKKOS/pair_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
@@ -27,7 +27,7 @@
#include "neighbor.h"
#include "neigh_list_kokkos.h"
#include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "update.h"
#include "integrate.h"
#include "respa.h"
@@ -65,8 +65,8 @@ template<class DeviceType>
PairCoulDSFKokkos<DeviceType>::~PairCoulDSFKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -86,13 +86,13 @@ void PairCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp
index 721e140e3374794dad4016fce79888cb60a07145..f2ade3f367c0e01b8118d454a3d0259618cffddf 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_long_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -72,8 +72,8 @@ template<class DeviceType>
PairCoulLongKokkos<DeviceType>::~PairCoulLongKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
k_cut_coulsq = DAT::tdual_ffloat_2d();
memory->sfree(cutsq);
@@ -110,13 +110,13 @@ void PairCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -272,10 +272,10 @@ void PairCoulLongKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
- memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulLong::params",n+1,n+1);
diff --git a/src/KOKKOS/pair_coul_wolf_kokkos.cpp b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
index 75177e2d81e7a3a9a70ccc754db14651a8d29e56..0f3e9b94290918dd78cb8940cc762d5e82494977 100644
--- a/src/KOKKOS/pair_coul_wolf_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_wolf_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -60,8 +60,8 @@ template<class DeviceType>
PairCoulWolfKokkos<DeviceType>::~PairCoulWolfKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -81,13 +81,13 @@ void PairCoulWolfKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
index c559ab412f355c1dc10a51adb4308fbf031003d4..7d71719e0a115d99cf25a3a89a91487f9042edc2 100644
--- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
@@ -28,11 +28,12 @@
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "modify.h"
#include "pair_dpd_fdt_energy_kokkos.h"
#include "error.h"
#include "atom_masks.h"
+#include "kokkos.h"
using namespace LAMMPS_NS;
@@ -62,15 +63,15 @@ PairDPDfdtEnergyKokkos<DeviceType>::~PairDPDfdtEnergyKokkos()
{
if (copymode) return;
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
if (allocated) {
- memory->destroy_kokkos(k_duCond,duCond);
- memory->destroy_kokkos(k_duMech,duMech);
+ memoryKK->destroy_kokkos(k_duCond,duCond);
+ memoryKK->destroy_kokkos(k_duMech,duMech);
}
- memory->destroy_kokkos(k_cutsq,cutsq);
+ memoryKK->destroy_kokkos(k_cutsq,cutsq);
#ifdef DPD_USE_RAN_MARS
rand_pool.destroy();
@@ -167,13 +168,13 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.template view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.template view<DeviceType>();
}
@@ -274,11 +275,11 @@ void PairDPDfdtEnergyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// Allocate memory for duCond and duMech
if (allocated) {
- memory->destroy_kokkos(k_duCond,duCond);
- memory->destroy_kokkos(k_duMech,duMech);
+ memoryKK->destroy_kokkos(k_duCond,duCond);
+ memoryKK->destroy_kokkos(k_duMech,duMech);
}
- memory->create_kokkos(k_duCond,duCond,nlocal+nghost,"pair:duCond");
- memory->create_kokkos(k_duMech,duMech,nlocal+nghost,"pair:duMech");
+ memoryKK->create_kokkos(k_duCond,duCond,nlocal+nghost,"pair:duCond");
+ memoryKK->create_kokkos(k_duMech,duMech,nlocal+nghost,"pair:duMech");
d_duCond = k_duCond.view<DeviceType>();
d_duMech = k_duMech.view<DeviceType>();
h_duCond = k_duCond.h_view;
@@ -641,7 +642,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::allocate()
int nghost = atom->nghost;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_dpd**,Kokkos::LayoutRight,DeviceType>("PairDPDfdtEnergy::params",n+1,n+1);
@@ -650,8 +651,8 @@ void PairDPDfdtEnergyKokkos<DeviceType>::allocate()
if (!splitFDT_flag) {
memory->destroy(duCond);
memory->destroy(duMech);
- memory->create_kokkos(k_duCond,duCond,nlocal+nghost+1,"pair:duCond");
- memory->create_kokkos(k_duMech,duMech,nlocal+nghost+1,"pair:duMech");
+ memoryKK->create_kokkos(k_duCond,duCond,nlocal+nghost+1,"pair:duCond");
+ memoryKK->create_kokkos(k_duMech,duMech,nlocal+nghost+1,"pair:duMech");
d_duCond = k_duCond.view<DeviceType>();
d_duMech = k_duMech.view<DeviceType>();
h_duCond = k_duCond.h_view;
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.cpp b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
index aa68d0a05438ad2db1256e62cbb979861be47c47..f263cbb6d90be1cd34d5f0f9abab2b4e04174794 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.cpp
@@ -28,7 +28,7 @@
#include "neighbor.h"
#include "neigh_list_kokkos.h"
#include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -59,8 +59,8 @@ template<class DeviceType>
PairEAMAlloyKokkos<DeviceType>::~PairEAMAlloyKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -80,13 +80,13 @@ void PairEAMAlloyKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_eam_alloy_kokkos.h b/src/KOKKOS/pair_eam_alloy_kokkos.h
index fb07eec32b1253c61d309f60f1010fb31d4441a6..a962f559085d767f10c1b347a83b9d006c68a548 100644
--- a/src/KOKKOS/pair_eam_alloy_kokkos.h
+++ b/src/KOKKOS/pair_eam_alloy_kokkos.h
@@ -24,6 +24,7 @@ PairStyle(eam/alloy/kk/host,PairEAMAlloyKokkos<LMPHostType>)
#define LMP_PAIR_EAM_ALLOY_KOKKOS_H
#include <stdio.h>
+#include "kokkos_base.h"
#include "pair_kokkos.h"
#include "pair_eam.h"
#include "neigh_list_kokkos.h"
@@ -49,7 +50,7 @@ struct TagPairEAMAlloyKernelC{};
// Cannot use virtual inheritance on the GPU
template<class DeviceType>
-class PairEAMAlloyKokkos : public PairEAM {
+class PairEAMAlloyKokkos : public PairEAM, public KokkosBase {
public:
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=0};
@@ -59,7 +60,7 @@ class PairEAMAlloyKokkos : public PairEAM {
PairEAMAlloyKokkos(class LAMMPS *);
virtual ~PairEAMAlloyKokkos();
- virtual void compute(int, int);
+ void compute(int, int);
void init_style();
void *extract(const char *, int &) { return NULL; }
void coeff(int, char **);
@@ -107,11 +108,11 @@ class PairEAMAlloyKokkos : public PairEAM {
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const;
- virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
- int, int *);
- virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
- virtual int pack_forward_comm(int, int *, double *, int, int *);
- virtual void unpack_forward_comm(int, int, double *);
+ int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+ int, int *);
+ void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+ int pack_forward_comm(int, int *, double *, int, int *);
+ void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
@@ -148,7 +149,7 @@ class PairEAMAlloyKokkos : public PairEAM {
t_ffloat_2d_n7_randomread d_rhor_spline;
t_ffloat_2d_n7_randomread d_z2r_spline;
- virtual void file2array();
+ void file2array();
void file2array_alloy();
void array2spline();
void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.cpp b/src/KOKKOS/pair_eam_fs_kokkos.cpp
index a982f94ec4d607ae2e83d1773ed38a98a082ad09..05ec1a644b829cc587ca30a4f99148d78dbeeb11 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_fs_kokkos.cpp
@@ -28,7 +28,7 @@
#include "neighbor.h"
#include "neigh_list_kokkos.h"
#include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -59,8 +59,8 @@ template<class DeviceType>
PairEAMFSKokkos<DeviceType>::~PairEAMFSKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -80,13 +80,13 @@ void PairEAMFSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_eam_fs_kokkos.h b/src/KOKKOS/pair_eam_fs_kokkos.h
index d71ec2b8870f103ae1f839d5a90ff791c367afaf..ec87e44ece248f93f0193684311f3587be8ec5d3 100644
--- a/src/KOKKOS/pair_eam_fs_kokkos.h
+++ b/src/KOKKOS/pair_eam_fs_kokkos.h
@@ -24,6 +24,7 @@ PairStyle(eam/fs/kk/host,PairEAMFSKokkos<LMPHostType>)
#define LMP_PAIR_EAM_FS_KOKKOS_H
#include <stdio.h>
+#include "kokkos_base.h"
#include "pair_kokkos.h"
#include "pair_eam.h"
#include "neigh_list_kokkos.h"
@@ -49,7 +50,7 @@ struct TagPairEAMFSKernelC{};
// Cannot use virtual inheritance on the GPU
template<class DeviceType>
-class PairEAMFSKokkos : public PairEAM {
+class PairEAMFSKokkos : public PairEAM, public KokkosBase {
public:
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=0};
@@ -59,7 +60,7 @@ class PairEAMFSKokkos : public PairEAM {
PairEAMFSKokkos(class LAMMPS *);
virtual ~PairEAMFSKokkos();
- virtual void compute(int, int);
+ void compute(int, int);
void init_style();
void *extract(const char *, int &) { return NULL; }
void coeff(int, char **);
@@ -107,11 +108,11 @@ class PairEAMFSKokkos : public PairEAM {
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const;
- virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
- int, int *);
- virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
- virtual int pack_forward_comm(int, int *, double *, int, int *);
- virtual void unpack_forward_comm(int, int, double *);
+ int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+ int, int *);
+ void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+ int pack_forward_comm(int, int *, double *, int, int *);
+ void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
@@ -148,7 +149,7 @@ class PairEAMFSKokkos : public PairEAM {
t_ffloat_2d_n7_randomread d_rhor_spline;
t_ffloat_2d_n7_randomread d_z2r_spline;
- virtual void file2array();
+ void file2array();
void file2array_fs();
void array2spline();
void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
diff --git a/src/KOKKOS/pair_eam_kokkos.cpp b/src/KOKKOS/pair_eam_kokkos.cpp
index 8ac92a1766c62eedbaf37663d5ba1092bbab4599..0aa43b26b2112f6970bae5562b506b4cabe6718d 100644
--- a/src/KOKKOS/pair_eam_kokkos.cpp
+++ b/src/KOKKOS/pair_eam_kokkos.cpp
@@ -28,7 +28,7 @@
#include "neighbor.h"
#include "neigh_list_kokkos.h"
#include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -54,8 +54,8 @@ template<class DeviceType>
PairEAMKokkos<DeviceType>::~PairEAMKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -75,13 +75,13 @@ void PairEAMKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_eam_kokkos.h b/src/KOKKOS/pair_eam_kokkos.h
index 856cc51f7709f24cec67df5d0e8de930f4796c69..34a4795ec54e97986b9cd39e0e79e7932d5d6bd4 100644
--- a/src/KOKKOS/pair_eam_kokkos.h
+++ b/src/KOKKOS/pair_eam_kokkos.h
@@ -24,6 +24,7 @@ PairStyle(eam/kk/host,PairEAMKokkos<LMPHostType>)
#define LMP_PAIR_EAM_KOKKOS_H
#include <stdio.h>
+#include "kokkos_base.h"
#include "pair_kokkos.h"
#include "pair_eam.h"
#include "neigh_list_kokkos.h"
@@ -47,7 +48,7 @@ template<int NEIGHFLAG, int NEWTON_PAIR, int EVFLAG>
struct TagPairEAMKernelC{};
template<class DeviceType>
-class PairEAMKokkos : public PairEAM {
+class PairEAMKokkos : public PairEAM, public KokkosBase {
public:
enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
enum {COUL_FLAG=0};
@@ -57,7 +58,7 @@ class PairEAMKokkos : public PairEAM {
PairEAMKokkos(class LAMMPS *);
virtual ~PairEAMKokkos();
- virtual void compute(int, int);
+ void compute(int, int);
void init_style();
void *extract(const char *, int &) { return NULL; }
@@ -104,11 +105,11 @@ class PairEAMKokkos : public PairEAM {
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const;
- virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
- int, int *);
- virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
- virtual int pack_forward_comm(int, int *, double *, int, int *);
- virtual void unpack_forward_comm(int, int, double *);
+ int pack_forward_comm_kokkos(int, DAT::tdual_int_2d, int, DAT::tdual_xfloat_1d&,
+ int, int *);
+ void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d&);
+ int pack_forward_comm(int, int *, double *, int, int *);
+ void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
@@ -146,7 +147,7 @@ class PairEAMKokkos : public PairEAM {
t_ffloat_2d_n7_randomread d_z2r_spline;
void interpolate(int, double, double *, t_host_ffloat_2d_n7, int);
- virtual void file2array();
+ void file2array();
void array2spline();
typename AT::t_neighbors_2d d_neighbors;
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
index 8d65be23af00e7c37e4ce2ad0f1f781a822fc6c4..a09a1d27e34c544c15c79de45ff28ee6a2650e54 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
@@ -26,13 +26,15 @@
#include "neigh_list.h"
#include "math_const.h"
#include "math_special_kokkos.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "modify.h"
#include "fix.h"
#include <float.h>
#include "atom_masks.h"
#include "neigh_request.h"
+#include "atom_kokkos.h"
+#include "kokkos.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@@ -89,18 +91,18 @@ PairExp6rxKokkos<DeviceType>::~PairExp6rxKokkos()
{
if (copymode) return;
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
- memory->destroy_kokkos(k_cutsq,cutsq);
+ memoryKK->destroy_kokkos(k_cutsq,cutsq);
for (int i=0; i < nparams; ++i) {
delete[] params[i].name;
delete[] params[i].potential;
}
- memory->destroy_kokkos(k_params,params);
+ memoryKK->destroy_kokkos(k_params,params);
- memory->destroy_kokkos(k_mol2param,mol2param);
+ memoryKK->destroy_kokkos(k_mol2param,mol2param);
}
/* ---------------------------------------------------------------------- */
@@ -151,13 +153,13 @@ void PairExp6rxKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.template view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.template view<DeviceType>();
}
@@ -1660,7 +1662,7 @@ void PairExp6rxKokkos<DeviceType>::allocate()
for (int j = i; j <= ntypes; j++)
setflag[i][j] = 0;
- memory->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,ntypes+1,ntypes+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_cutsq.template modify<LMPHostType>();
@@ -1697,7 +1699,7 @@ void PairExp6rxKokkos<DeviceType>::read_file(char *file)
int params_per_line = 5;
char **words = new char*[params_per_line+1];
- memory->destroy_kokkos(k_params,params);
+ memoryKK->destroy_kokkos(k_params,params);
params = NULL;
nparams = maxparam = 0;
@@ -1777,7 +1779,7 @@ void PairExp6rxKokkos<DeviceType>::read_file(char *file)
if (nparams == maxparam) {
k_params.template modify<LMPHostType>();
maxparam += DELTA;
- memory->grow_kokkos(k_params,params,maxparam,
+ memoryKK->grow_kokkos(k_params,params,maxparam,
"pair:params");
}
@@ -1816,8 +1818,8 @@ void PairExp6rxKokkos<DeviceType>::setup()
// set mol2param for all combinations
// must be a single exact match to lines read from file
- memory->destroy_kokkos(k_mol2param,mol2param);
- memory->create_kokkos(k_mol2param,mol2param,nspecies,"pair:mol2param");
+ memoryKK->destroy_kokkos(k_mol2param,mol2param);
+ memoryKK->create_kokkos(k_mol2param,mol2param,nspecies,"pair:mol2param");
for (i = 0; i < nspecies; i++) {
n = -1;
diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp
index 337b56c6cee7e11e3a03dcd810bd62e161bb6813..db757f6ce1847806d266de13037d99b6489732a3 100644
--- a/src/KOKKOS/pair_hybrid_kokkos.cpp
+++ b/src/KOKKOS/pair_hybrid_kokkos.cpp
@@ -23,10 +23,11 @@
#include "neigh_request.h"
#include "update.h"
#include "comm.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "respa.h"
#include "atom_masks.h"
+#include "kokkos.h"
using namespace LAMMPS_NS;
diff --git a/src/KOKKOS/pair_kokkos.h b/src/KOKKOS/pair_kokkos.h
index f0e357270c1d5b8340c570f4a1d5be4f26d36a27..4c215ed16287d54ed3237aa678612c74c5faabf0 100644
--- a/src/KOKKOS/pair_kokkos.h
+++ b/src/KOKKOS/pair_kokkos.h
@@ -20,6 +20,7 @@
#include "Kokkos_Macros.hpp"
#include "pair.h"
+#include "neighbor_kokkos.h"
#include "neigh_list_kokkos.h"
#include "Kokkos_Vectorization.hpp"
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
index e7cf7ba42ad80ba7166322a2dd1999c3e3c19f3c..7d395cb3b464746f7efeb9e52232f122dcfb8b4d 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -73,8 +73,8 @@ template<class DeviceType>
PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::~PairLJCharmmCoulCharmmImplicitKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
k_cut_ljsq = DAT::tdual_ffloat_2d();
k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -118,13 +118,13 @@ void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::compute(int eflag_in, int
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -315,14 +315,14 @@ void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
//memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
- memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulCharmmImplicit::params",n+1,n+1);
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
index a456d6e27600c36911da43be21f8151a91943148..2663d71a1febe0aced1bacec03b1c80ff6136715 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -73,8 +73,8 @@ template<class DeviceType>
PairLJCharmmCoulCharmmKokkos<DeviceType>::~PairLJCharmmCoulCharmmKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
k_cut_ljsq = DAT::tdual_ffloat_2d();
k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -118,13 +118,13 @@ void PairLJCharmmCoulCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_i
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -316,14 +316,14 @@ void PairLJCharmmCoulCharmmKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
//memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
- memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulCharmm::params",n+1,n+1);
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
index dffbbb638ff0d1f25819d99b504e58d2d9eae300..81271c7d8ab7b7341601d1141e51c3f5edb5351b 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -73,8 +73,8 @@ template<class DeviceType>
PairLJCharmmCoulLongKokkos<DeviceType>::~PairLJCharmmCoulLongKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
k_cut_ljsq = DAT::tdual_ffloat_2d();
k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -118,13 +118,13 @@ void PairLJCharmmCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -336,14 +336,14 @@ void PairLJCharmmCoulLongKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
//memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
- memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCharmmCoulLong::params",n+1,n+1);
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
index 0081aca4f15ddf196ceb6d104ce75798fa55c736..3f355b1b160bf34df464b833cf1c938e76f5a17e 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
@@ -27,7 +27,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -60,9 +60,9 @@ template<class DeviceType>
PairLJClass2CoulCutKokkos<DeviceType>::~PairLJClass2CoulCutKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_cutsq, cutsq);
- memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
- memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+ memoryKK->destroy_kokkos(k_cutsq, cutsq);
+ memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+ memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq);
}
}
@@ -95,13 +95,13 @@ void PairLJClass2CoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -255,13 +255,13 @@ void PairLJClass2CoulCutKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
memory->destroy(cut_coulsq);
- memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJClass2CoulCut::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
index b5dc358feb3fed379c7236e164a0f15d0104e60b..47976ec610aecdef5d6c41bd9d612533e6bc16aa 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
@@ -27,7 +27,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -69,8 +69,8 @@ template<class DeviceType>
PairLJClass2CoulLongKokkos<DeviceType>::~PairLJClass2CoulLongKokkos()
{
if (!copymode){
- memory->destroy_kokkos(k_cutsq, cutsq);
- memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+ memoryKK->destroy_kokkos(k_cutsq, cutsq);
+ memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
}
}
@@ -103,13 +103,13 @@ void PairLJClass2CoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -307,13 +307,13 @@ void PairLJClass2CoulLongKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
- memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJClass2CoulLong::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
index 34cc15279b4d7a2708fc5c537d14ea44fe4e0dca..5beb520c00feb1971f5248e4ab31a7442133faa7 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -95,13 +95,13 @@ void PairLJClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -200,7 +200,7 @@ void PairLJClass2Kokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJClass2::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
index c3fda01ce63244bfa591deb80c23e4327288c68a..86e37bea77a6ffadf9ab082a36005ebca6da8aba 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
@@ -27,7 +27,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -60,9 +60,9 @@ template<class DeviceType>
PairLJCutCoulCutKokkos<DeviceType>::~PairLJCutCoulCutKokkos()
{
if (allocated){
- memory->destroy_kokkos(k_cutsq, cutsq);
- memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
- memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+ memoryKK->destroy_kokkos(k_cutsq, cutsq);
+ memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+ memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq);
}
}
@@ -95,13 +95,13 @@ void PairLJCutCoulCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -247,13 +247,13 @@ void PairLJCutCoulCutKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
memory->destroy(cut_coulsq);
- memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulCut::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
index b7a71cb99ac3d7f22ace36d5537a1dcb920dd60b..76e488c68667e4ac7b19150ba70e876ebc81fe7e 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -64,9 +64,9 @@ template<class DeviceType>
PairLJCutCoulDebyeKokkos<DeviceType>::~PairLJCutCoulDebyeKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_cutsq, cutsq);
- memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
- memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+ memoryKK->destroy_kokkos(k_cutsq, cutsq);
+ memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+ memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq);
}
}
@@ -99,13 +99,13 @@ void PairLJCutCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -261,13 +261,13 @@ void PairLJCutCoulDebyeKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
memory->destroy(cut_coulsq);
- memory->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulDebye::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
index 9df59636769a25dc3d512f36d4912486cb43be66..0da5e7f5f511432e5b8e81036caed9ec779dc992 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -72,9 +72,9 @@ template<class DeviceType>
PairLJCutCoulDSFKokkos<DeviceType>::~PairLJCutCoulDSFKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_cutsq, cutsq);
- memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
- //memory->destroy_kokkos(k_cut_coulsq, cut_coulsq);
+ memoryKK->destroy_kokkos(k_cutsq, cutsq);
+ memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+ //memoryKK->destroy_kokkos(k_cut_coulsq, cut_coulsq);
}
}
@@ -107,13 +107,13 @@ void PairLJCutCoulDSFKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -279,13 +279,13 @@ void PairLJCutCoulDSFKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
//memory->destroy(cut_coulsq);
- memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulDSF::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index 9bd79c7341a7116d74eb789ace8f5a984564278c..77a604534e2ae907a16db82ed013c26af2ec1042 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -27,7 +27,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -68,13 +68,13 @@ PairLJCutCoulLongKokkos<DeviceType>::PairLJCutCoulLongKokkos(LAMMPS *lmp):PairLJ
template<class DeviceType>
PairLJCutCoulLongKokkos<DeviceType>::~PairLJCutCoulLongKokkos()
{
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
eatom = NULL;
vatom = NULL;
if (allocated){
- memory->destroy_kokkos(k_cutsq, cutsq);
- memory->destroy_kokkos(k_cut_ljsq, cut_ljsq);
+ memoryKK->destroy_kokkos(k_cutsq, cutsq);
+ memoryKK->destroy_kokkos(k_cut_ljsq, cut_ljsq);
}
}
@@ -108,13 +108,13 @@ void PairLJCutCoulLongKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -304,13 +304,13 @@ void PairLJCutCoulLongKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
- memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul**,Kokkos::LayoutRight,DeviceType>("PairLJCutCoulLong::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index c90d5ad11c5295083eaaa4516c6f108665280def..2a228fb168be97184fda12d80b012745b286fa80 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -27,7 +27,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -57,8 +57,8 @@ template<class DeviceType>
PairLJCutKokkos<DeviceType>::~PairLJCutKokkos()
{
if (allocated) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
memory->sfree(cutsq);
eatom = NULL;
@@ -95,13 +95,13 @@ void PairLJCutKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -195,7 +195,7 @@ void PairLJCutKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJCut::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
index 95ec252ad5fdebf3d4829abc524927d17ffa6eef..aca7202b78be66a04ce7443e7eb4f34c34a6a6e0 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -94,13 +94,13 @@ void PairLJExpandKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -202,7 +202,7 @@ void PairLJExpandKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJExpand::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
index 4b21b08eb352ad95c8806bff4ae3175204eaf767..bf269288e076b3c69edf2cbff706426740a5e9f6 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -64,8 +64,8 @@ template<class DeviceType>
PairLJGromacsCoulGromacsKokkos<DeviceType>::~PairLJGromacsCoulGromacsKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
k_cut_ljsq = DAT::tdual_ffloat_2d();
k_cut_coulsq = DAT::tdual_ffloat_2d();
@@ -109,13 +109,13 @@ void PairLJGromacsCoulGromacsKokkos<DeviceType>::compute(int eflag_in, int vflag
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -299,14 +299,14 @@ void PairLJGromacsCoulGromacsKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
//memory->destroy(cut_ljsq);
- memory->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
+ memoryKK->create_kokkos(k_cut_ljsq,n+1,n+1,"pair:cut_ljsq");
d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
- memory->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
+ memoryKK->create_kokkos(k_cut_coulsq,n+1,n+1,"pair:cut_coulsq");
d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj_coul_gromacs**,Kokkos::LayoutRight,DeviceType>("PairLJGromacsCoulGromacs::params",n+1,n+1);
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
index 73a17d7b22f577fc31e4d6f3271ff4bab1b7694a..f24ff718c1042992bf47e18a6ce12e54ec7c169f 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -64,8 +64,8 @@ template<class DeviceType>
PairLJGromacsKokkos<DeviceType>::~PairLJGromacsKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
k_cut_inner_sq = DAT::tdual_ffloat_2d();
memory->sfree(cutsq);
@@ -106,13 +106,13 @@ void PairLJGromacsKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -240,15 +240,15 @@ void PairLJGromacsKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
memory->destroy(cut_inner);
- memory->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
+ memoryKK->create_kokkos(k_cut_inner,cut_inner,n+1,n+1,"pair:cut_inner");
d_cut_inner = k_cut_inner.template view<DeviceType>();
memory->destroy(cut_inner_sq);
- memory->create_kokkos(k_cut_inner_sq,cut_inner_sq,n+1,n+1,"pair:cut_inner_sq");
+ memoryKK->create_kokkos(k_cut_inner_sq,cut_inner_sq,n+1,n+1,"pair:cut_inner_sq");
d_cut_inner_sq = k_cut_inner_sq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJGromacs::params",n+1,n+1);
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
index 2063f62b203546f4dfa18fd505b8e64ed7148968..aa579d5dc12995475731589da686ee4271867db9 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -27,7 +27,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -94,13 +94,13 @@ void PairLJSDKKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -231,7 +231,7 @@ void PairLJSDKKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_lj**,Kokkos::LayoutRight,DeviceType>("PairLJSDK::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp
index 08a9b82640b4ea439c67457210d6baf31cb34027..5768d7e42cedba7cbdfb16bec74a765af657b837 100644
--- a/src/KOKKOS/pair_morse_kokkos.cpp
+++ b/src/KOKKOS/pair_morse_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -61,8 +61,8 @@ template<class DeviceType>
PairMorseKokkos<DeviceType>::~PairMorseKokkos()
{
if (allocated) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
k_cutsq = DAT::tdual_ffloat_2d();
memory->sfree(cutsq);
eatom = NULL;
@@ -99,13 +99,13 @@ void PairMorseKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -209,7 +209,7 @@ void PairMorseKokkos<DeviceType>::allocate()
int n = atom->ntypes;
memory->destroy(cutsq);
- memory->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_params = Kokkos::DualView<params_morse**,Kokkos::LayoutRight,DeviceType>("PairMorse::params",n+1,n+1);
params = k_params.template view<DeviceType>();
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
index d9a4f1ab83643ebd27f692c6290e436079c91522..0961cf44eb09ea1211ab7898c9c6532cbd518a14 100644
--- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.cpp
@@ -31,13 +31,14 @@
#include "force.h"
#include "comm.h"
#include "neigh_list.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "citeme.h"
#include "modify.h"
#include "fix.h"
#include "atom_masks.h"
#include "neigh_request.h"
+#include "kokkos.h"
using namespace LAMMPS_NS;
@@ -80,10 +81,10 @@ PairMultiLucyRXKokkos<DeviceType>::~PairMultiLucyRXKokkos()
{
if (copymode) return;
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
- memory->destroy_kokkos(k_cutsq,cutsq);
+ memoryKK->destroy_kokkos(k_cutsq,cutsq);
delete h_table;
delete d_table;
@@ -153,13 +154,13 @@ void PairMultiLucyRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.template view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.template view<DeviceType>();
}
@@ -864,20 +865,20 @@ void PairMultiLucyRXKokkos<DeviceType>::create_kokkos_tables()
{
const int tlm1 = tablength-1;
- memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
- memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
+ memoryKK->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
+ memoryKK->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
if(tabstyle == LOOKUP) {
- memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
- memory->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
+ memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
}
if(tabstyle == LINEAR) {
- memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
- memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
- memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
- memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
- memory->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
+ memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+ memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
+ memoryKK->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
+ memoryKK->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
}
for(int i=0; i < ntables; i++) {
@@ -931,11 +932,11 @@ void PairMultiLucyRXKokkos<DeviceType>::allocate()
memory->create(setflag,nt,nt,"pair:setflag");
- memory->create_kokkos(k_cutsq,cutsq,nt,nt,"pair:cutsq");
+ memoryKK->create_kokkos(k_cutsq,cutsq,nt,nt,"pair:cutsq");
d_cutsq = k_cutsq.template view<DeviceType>();
k_cutsq.template modify<LMPHostType>();
- memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
+ memoryKK->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
d_table_const.tabindex = d_table->tabindex;
memset(&setflag[0][0],0,nt*nt*sizeof(int));
diff --git a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h
index b8ced4c847f6088efe98c09f50ea706626531883..aee1763b06e25c019a996c8b1c0c2b5df399188a 100644
--- a/src/KOKKOS/pair_multi_lucy_rx_kokkos.h
+++ b/src/KOKKOS/pair_multi_lucy_rx_kokkos.h
@@ -25,6 +25,7 @@ PairStyle(multi/lucy/rx/kk/host,PairMultiLucyRXKokkos<LMPHostType>)
#include "pair_multi_lucy_rx.h"
#include "pair_kokkos.h"
+#include "kokkos_base.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
@@ -43,7 +44,7 @@ template<int NEIGHFLAG, int NEWTON_PAIR, bool ONE_TYPE>
struct TagPairMultiLucyRXComputeLocalDensity{};
template<class DeviceType>
-class PairMultiLucyRXKokkos : public PairMultiLucyRX {
+class PairMultiLucyRXKokkos : public PairMultiLucyRX, public KokkosBase {
public:
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
diff --git a/src/KOKKOS/pair_reaxc_kokkos.cpp b/src/KOKKOS/pair_reaxc_kokkos.cpp
index d5f83f45373d9e4d32d6032f0fe343489077e885..1f596377679fcac252660addc37109675da0260e 100644
--- a/src/KOKKOS/pair_reaxc_kokkos.cpp
+++ b/src/KOKKOS/pair_reaxc_kokkos.cpp
@@ -32,12 +32,13 @@
#include "respa.h"
#include "math_const.h"
#include "math_special.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
#include "reaxc_defs.h"
#include "reaxc_lookup.h"
#include "reaxc_tool_box.h"
+#include "modify.h"
#define TEAMSIZE 128
@@ -81,12 +82,12 @@ PairReaxCKokkos<DeviceType>::~PairReaxCKokkos()
{
if (copymode) return;
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
- memory->destroy_kokkos(k_tmpid,tmpid);
+ memoryKK->destroy_kokkos(k_tmpid,tmpid);
tmpid = NULL;
- memory->destroy_kokkos(k_tmpbo,tmpbo);
+ memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
tmpbo = NULL;
}
@@ -1339,10 +1340,10 @@ void PairReaxCKokkos<DeviceType>::allocate_array()
// FixReaxCSpecies
if (fixspecies_flag) {
- memory->destroy_kokkos(k_tmpid,tmpid);
- memory->destroy_kokkos(k_tmpbo,tmpbo);
- memory->create_kokkos(k_tmpid,tmpid,nmax,MAXSPECBOND,"pair:tmpid");
- memory->create_kokkos(k_tmpbo,tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
+ memoryKK->destroy_kokkos(k_tmpid,tmpid);
+ memoryKK->destroy_kokkos(k_tmpbo,tmpbo);
+ memoryKK->create_kokkos(k_tmpid,tmpid,nmax,MAXSPECBOND,"pair:tmpid");
+ memoryKK->create_kokkos(k_tmpbo,tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
}
// FixReaxCBonds
@@ -1448,6 +1449,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsFull, const int &
}
}
+ if (rsq > cut_bosq) continue;
+
// bond_list
const F_FLOAT rij = sqrt(rsq);
const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
@@ -1635,6 +1638,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf<NEIGHFLAG>,
}
}
+ if (rsq > cut_bosq) continue;
+
// bond_list
const F_FLOAT rij = sqrt(rsq);
const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
@@ -1856,6 +1861,8 @@ void PairReaxCKokkos<DeviceType>::operator()(PairReaxBuildListsHalf_LessAtomics<
}
}
+ if (rsq > cut_bosq) continue;
+
// bond_list
const F_FLOAT rij = sqrt(rsq);
const F_FLOAT p_bo1 = paramstwbp(itype,jtype).p_bo1;
@@ -3905,14 +3912,14 @@ void PairReaxCKokkos<DeviceType>::ev_setup(int eflag, int vflag)
if (eflag_atom && atom->nmax > maxeatom) {
maxeatom = atom->nmax;
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
v_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom && atom->nmax > maxvatom) {
maxvatom = atom->nmax;
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
v_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index 3440f7c63923da0467c61b702c1184ab3cb1856c..63b4c19ae1d7c40d4e3234562b6b7eb8c54e9470 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -27,10 +27,10 @@
#include "neigh_request.h"
#include "force.h"
#include "comm.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "neighbor.h"
#include "neigh_list_kokkos.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
#include "math_const.h"
@@ -63,8 +63,8 @@ template<class DeviceType>
PairSWKokkos<DeviceType>::~PairSWKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
eatom = NULL;
vatom = NULL;
}
@@ -86,13 +86,13 @@ void PairSWKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_table_kokkos.cpp b/src/KOKKOS/pair_table_kokkos.cpp
index 7f763baae6fe7b40eb4830d243c0b714a6bcf2b1..b3e80d1f664e012555a826834df2d6b78ec7bba4 100644
--- a/src/KOKKOS/pair_table_kokkos.cpp
+++ b/src/KOKKOS/pair_table_kokkos.cpp
@@ -27,7 +27,7 @@
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -92,13 +92,13 @@ void PairTableKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -265,41 +265,41 @@ void PairTableKokkos<DeviceType>::create_kokkos_tables()
{
const int tlm1 = tablength-1;
- memory->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits");
- memory->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask");
- memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
- memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
- memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6");
+ memoryKK->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits");
+ memoryKK->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask");
+ memoryKK->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
+ memoryKK->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
+ memoryKK->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6");
if(tabstyle == LOOKUP) {
- memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
- memory->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
+ memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
}
if(tabstyle == LINEAR) {
- memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
- memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
- memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
- memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
- memory->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
+ memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+ memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
+ memoryKK->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
+ memoryKK->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
}
if(tabstyle == SPLINE) {
- memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
- memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
- memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
- memory->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2");
- memory->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2");
+ memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+ memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
+ memoryKK->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2");
+ memoryKK->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2");
}
if(tabstyle == BITMAP) {
int ntable = 1 << tablength;
- memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq");
- memory->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e");
- memory->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f");
- memory->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de");
- memory->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df");
- memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq");
+ memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e");
+ memoryKK->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f");
+ memoryKK->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de");
+ memoryKK->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df");
+ memoryKK->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq");
}
@@ -410,8 +410,8 @@ void PairTableKokkos<DeviceType>::allocate()
const int nt = atom->ntypes + 1;
memory->create(setflag,nt,nt,"pair:setflag");
- memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
- memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
+ memoryKK->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
+ memoryKK->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
d_table_const.cutsq = d_table->cutsq;
d_table_const.tabindex = d_table->tabindex;
diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp
index 2f5a670537ce05f528d1c789c3070292cacd8c80..7bc5198d8cef6e8bbfcf40ba24e4d0bb575b9cec 100644
--- a/src/KOKKOS/pair_table_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_table_rx_kokkos.cpp
@@ -27,11 +27,13 @@
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
#include "fix.h"
#include "kokkos_few.h"
+#include "kokkos.h"
+#include "modify.h"
#include <cassert>
using namespace LAMMPS_NS;
@@ -162,12 +164,12 @@ PairTableRXKokkos<DeviceType>::~PairTableRXKokkos()
delete [] site1;
delete [] site2;
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
if (allocated) {
- memory->destroy_kokkos(d_table->cutsq, cutsq);
- memory->destroy_kokkos(d_table->tabindex, tabindex);
+ memoryKK->destroy_kokkos(d_table->cutsq, cutsq);
+ memoryKK->destroy_kokkos(d_table->tabindex, tabindex);
}
delete h_table;
@@ -621,13 +623,13 @@ void PairTableRXKokkos<DeviceType>::compute_style(int eflag_in, int vflag_in)
else evflag = vflag_fdotr = 0;
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.template view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.template view<DeviceType>();
}
@@ -798,41 +800,41 @@ void PairTableRXKokkos<DeviceType>::create_kokkos_tables()
{
const int tlm1 = tablength-1;
- memory->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits");
- memory->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask");
- memory->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
- memory->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
- memory->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6");
+ memoryKK->create_kokkos(d_table->nshiftbits,h_table->nshiftbits,ntables,"Table::nshiftbits");
+ memoryKK->create_kokkos(d_table->nmask,h_table->nmask,ntables,"Table::nmask");
+ memoryKK->create_kokkos(d_table->innersq,h_table->innersq,ntables,"Table::innersq");
+ memoryKK->create_kokkos(d_table->invdelta,h_table->invdelta,ntables,"Table::invdelta");
+ memoryKK->create_kokkos(d_table->deltasq6,h_table->deltasq6,ntables,"Table::deltasq6");
if(tabstyle == LOOKUP) {
- memory->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
- memory->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tlm1,"Table::e");
+ memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tlm1,"Table::f");
}
if(tabstyle == LINEAR) {
- memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
- memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
- memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
- memory->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
- memory->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
+ memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+ memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
+ memoryKK->create_kokkos(d_table->de,h_table->de,ntables,tlm1,"Table::de");
+ memoryKK->create_kokkos(d_table->df,h_table->df,ntables,tlm1,"Table::df");
}
if(tabstyle == SPLINE) {
- memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
- memory->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
- memory->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
- memory->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2");
- memory->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2");
+ memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,tablength,"Table::rsq");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,tablength,"Table::e");
+ memoryKK->create_kokkos(d_table->f,h_table->f,ntables,tablength,"Table::f");
+ memoryKK->create_kokkos(d_table->e2,h_table->e2,ntables,tablength,"Table::e2");
+ memoryKK->create_kokkos(d_table->f2,h_table->f2,ntables,tablength,"Table::f2");
}
if(tabstyle == BITMAP) {
int ntable = 1 << tablength;
- memory->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq");
- memory->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e");
- memory->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f");
- memory->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de");
- memory->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df");
- memory->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq");
+ memoryKK->create_kokkos(d_table->rsq,h_table->rsq,ntables,ntable,"Table::rsq");
+ memoryKK->create_kokkos(d_table->e,h_table->e,ntables,ntable,"Table::e");
+ memoryKK->create_kokkos(d_table->f,h_table->f,ntables,ntable,"Table::f");
+ memoryKK->create_kokkos(d_table->de,h_table->de,ntables,ntable,"Table::de");
+ memoryKK->create_kokkos(d_table->df,h_table->df,ntables,ntable,"Table::df");
+ memoryKK->create_kokkos(d_table->drsq,h_table->drsq,ntables,ntable,"Table::drsq");
}
@@ -943,8 +945,8 @@ void PairTableRXKokkos<DeviceType>::allocate()
const int nt = atom->ntypes + 1;
memory->create(setflag,nt,nt,"pair:setflag");
- memory->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
- memory->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
+ memoryKK->create_kokkos(d_table->cutsq,h_table->cutsq,cutsq,nt,nt,"pair:cutsq");
+ memoryKK->create_kokkos(d_table->tabindex,h_table->tabindex,tabindex,nt,nt,"pair:tabindex");
d_table_const.cutsq = d_table->cutsq;
d_table_const.tabindex = d_table->tabindex;
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 3a5c2227efe1b9f71e9b1277096882e86027336e..c585da60297b4a852b50ab19d00a060edaaf6f83 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -60,8 +60,8 @@ template<class DeviceType>
PairTersoffKokkos<DeviceType>::~PairTersoffKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -170,13 +170,13 @@ void PairTersoffKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index 9a59979f4c9d4d0279f5b830d0e66bcb1af39148..8e718fbf6f16df5017468b116c1b140a82eb0b4c 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -60,8 +60,8 @@ template<class DeviceType>
PairTersoffMODKokkos<DeviceType>::~PairTersoffMODKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -170,13 +170,13 @@ void PairTersoffMODKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index 8468bb01f5fc545d177ad637de70ae8514087693..11a5ff100753ec02dafa657dd481222bfaf7875c 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -31,7 +31,7 @@
#include "integrate.h"
#include "respa.h"
#include "math_const.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
@@ -71,8 +71,8 @@ template<class DeviceType>
PairTersoffZBLKokkos<DeviceType>::~PairTersoffZBLKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
}
}
@@ -184,13 +184,13 @@ void PairTersoffZBLKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index fe2394ae84a9fea6847c5f22eef598c25719b95a..e7dd01bfe4b48e903149db04ab8bb3b7af6cd3b6 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -27,10 +27,10 @@
#include "neigh_request.h"
#include "force.h"
#include "comm.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "neighbor.h"
#include "neigh_list_kokkos.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
#include "math_const.h"
@@ -62,8 +62,8 @@ template<class DeviceType>
PairVashishtaKokkos<DeviceType>::~PairVashishtaKokkos()
{
if (!copymode) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
eatom = NULL;
vatom = NULL;
}
@@ -85,13 +85,13 @@ void PairVashishtaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..6560ec9684b3f88abb0143aeb39ca791de02affb
--- /dev/null
+++ b/src/KOKKOS/pair_yukawa_kokkos.cpp
@@ -0,0 +1,301 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing authors: Stefan Paquay (Brandeis University)
+------------------------------------------------------------------------- */
+#include <math.h>
+#include <stdlib.h>
+#include "pair_yukawa_kokkos.h"
+#include "kokkos.h"
+#include "atom_kokkos.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "update.h"
+#include "integrate.h"
+#include "respa.h"
+#include "math_const.h"
+#include "memory_kokkos.h"
+#include "error.h"
+#include "atom_masks.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define KOKKOS_CUDA_MAX_THREADS 256
+#define KOKKOS_CUDA_MIN_BLOCKS 8
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairYukawaKokkos<DeviceType>::PairYukawaKokkos(LAMMPS *lmp) : PairYukawa(lmp)
+{
+ respa_enable = 0;
+
+ atomKK = (AtomKokkos *) atom;
+ execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
+ datamask_read = X_MASK | F_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+ datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+ cutsq = NULL;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+PairYukawaKokkos<DeviceType>::~PairYukawaKokkos()
+{
+ if (allocated) {
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ k_cutsq = DAT::tdual_ffloat_2d();
+ memory->sfree(cutsq);
+ eatom = NULL;
+ vatom = NULL;
+ cutsq = NULL;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairYukawaKokkos<DeviceType>::cleanup_copy() {
+ // WHY needed: this prevents parent copy from deallocating any arrays
+ allocated = 0;
+ cutsq = NULL;
+ eatom = NULL;
+ vatom = NULL;
+}
+
+/* ----------------------------------------------------------------------
+ allocate all arrays
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairYukawaKokkos<DeviceType>::allocate()
+{
+ PairYukawa::allocate();
+
+ int n = atom->ntypes;
+ memory->destroy(cutsq);
+ memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
+ d_cutsq = k_cutsq.template view<DeviceType>();
+ k_params = Kokkos::DualView<params_yukawa**,
+ Kokkos::LayoutRight,DeviceType>(
+ "PairYukawa::params",n+1,n+1);
+
+ params = k_params.template view<DeviceType>();
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairYukawaKokkos<DeviceType>::init_style()
+{
+ PairYukawa::init_style();
+
+ // error if rRESPA with inner levels
+
+ if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+ int respa = 0;
+ if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
+ if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
+ if (respa)
+ error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
+ }
+
+ // irequest = neigh request made by parent class
+
+ neighflag = lmp->kokkos->neighflag;
+ int irequest = neighbor->nrequest - 1;
+
+ neighbor->requests[irequest]->
+ kokkos_host = Kokkos::Impl::is_same<DeviceType,LMPHostType>::value &&
+ !Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+ neighbor->requests[irequest]->
+ kokkos_device = Kokkos::Impl::is_same<DeviceType,LMPDeviceType>::value;
+
+ if (neighflag == FULL) {
+ neighbor->requests[irequest]->full = 1;
+ neighbor->requests[irequest]->half = 0;
+ } else if (neighflag == HALF || neighflag == HALFTHREAD) {
+ neighbor->requests[irequest]->full = 0;
+ neighbor->requests[irequest]->half = 1;
+ } else {
+ error->all(FLERR,"Cannot use chosen neighbor list style with yukawa/kk");
+ }
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+// Rewrite this.
+template<class DeviceType>
+double PairYukawaKokkos<DeviceType>::init_one(int i, int j)
+{
+ double cutone = PairYukawa::init_one(i,j);
+
+ k_params.h_view(i,j).a = a[i][j];
+ k_params.h_view(i,j).offset = offset[i][j];
+ k_params.h_view(i,j).cutsq = cutone*cutone;
+ k_params.h_view(j,i) = k_params.h_view(i,j);
+
+ if(i<MAX_TYPES_STACKPARAMS+1 && j<MAX_TYPES_STACKPARAMS+1) {
+ m_params[i][j] = m_params[j][i] = k_params.h_view(i,j);
+ m_cutsq[j][i] = m_cutsq[i][j] = cutone*cutone;
+ }
+
+ k_cutsq.h_view(i,j) = k_cutsq.h_view(j,i) = cutone*cutone;
+ k_cutsq.template modify<LMPHostType>();
+ k_params.template modify<LMPHostType>();
+
+ return cutone;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template<class DeviceType>
+void PairYukawaKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
+{
+ eflag = eflag_in;
+ vflag = vflag_in;
+
+
+ if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+ if (eflag || vflag) ev_setup(eflag,vflag,0);
+ else evflag = vflag_fdotr = 0;
+
+ // reallocate per-atom arrays if necessary
+
+ if (eflag_atom) {
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ d_eatom = k_eatom.view<DeviceType>();
+ }
+ if (vflag_atom) {
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ d_vatom = k_vatom.view<DeviceType>();
+ }
+
+ atomKK->sync(execution_space,datamask_read);
+ k_cutsq.template sync<DeviceType>();
+ k_params.template sync<DeviceType>();
+ if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+ else atomKK->modified(execution_space,F_MASK);
+
+ x = atomKK->k_x.view<DeviceType>();
+ c_x = atomKK->k_x.view<DeviceType>();
+ f = atomKK->k_f.view<DeviceType>();
+ type = atomKK->k_type.view<DeviceType>();
+ tag = atomKK->k_tag.view<DeviceType>();
+ nlocal = atom->nlocal;
+ nall = atom->nlocal + atom->nghost;
+ newton_pair = force->newton_pair;
+ special_lj[0] = force->special_lj[0];
+ special_lj[1] = force->special_lj[1];
+ special_lj[2] = force->special_lj[2];
+ special_lj[3] = force->special_lj[3];
+
+ // loop over neighbors of my atoms
+
+ EV_FLOAT ev = pair_compute<PairYukawaKokkos<DeviceType>,void >(
+ this,(NeighListKokkos<DeviceType>*)list);
+
+ if (eflag_global) eng_vdwl += ev.evdwl;
+ if (vflag_global) {
+ virial[0] += ev.v[0];
+ virial[1] += ev.v[1];
+ virial[2] += ev.v[2];
+ virial[3] += ev.v[3];
+ virial[4] += ev.v[4];
+ virial[5] += ev.v[5];
+ }
+
+ if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+ if (eflag_atom) {
+ k_eatom.template modify<DeviceType>();
+ k_eatom.template sync<LMPHostType>();
+ }
+
+ if (vflag_atom) {
+ k_vatom.template modify<DeviceType>();
+ k_vatom.template sync<LMPHostType>();
+ }
+}
+
+
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairYukawaKokkos<DeviceType>::
+compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+ const int& itype, const int& jtype) const {
+ (void) i;
+ (void) j;
+ const F_FLOAT rr = sqrt(rsq);
+ // Fetch the params either off the stack or from some mapped memory?
+ const F_FLOAT aa = STACKPARAMS ? m_params[itype][jtype].a
+ : params(itype,jtype).a;
+
+ // U = a * exp(-kappa*r) / r
+ // f = (kappa * a * exp(-kappa*r) / r + a*exp(-kappa*r)/r^2)*grad(r)
+ // = (kappa + 1/r) * (a * exp(-kappa*r) / r)
+ // f/r = (kappa + 1/r) * (a * exp(-kappa*r) / r^2)
+ const F_FLOAT rinv = 1.0 / rr;
+ const F_FLOAT rinv2 = rinv*rinv;
+ const F_FLOAT screening = exp(-kappa*rr);
+ const F_FLOAT forceyukawa = aa * screening * (kappa + rinv);
+ const F_FLOAT fpair = forceyukawa * rinv2;
+
+ return fpair;
+}
+
+template<class DeviceType>
+template<bool STACKPARAMS, class Specialisation>
+KOKKOS_INLINE_FUNCTION
+F_FLOAT PairYukawaKokkos<DeviceType>::
+compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+ const int& itype, const int& jtype) const {
+ (void) i;
+ (void) j;
+ const F_FLOAT rr = sqrt(rsq);
+ const F_FLOAT aa = STACKPARAMS ? m_params[itype][jtype].a
+ : params(itype,jtype).a;
+ const F_FLOAT offset = STACKPARAMS ? m_params[itype][jtype].offset
+ : params(itype,jtype).offset;
+
+ // U = a * exp(-kappa*r) / r
+ // f = (kappa * a * exp(-kappa*r) / r + a*exp(-kappa*r)/r^2)*grad(r)
+ // = (kappa + 1/r) * (a * exp(-kappa*r) / r)
+ // f/r = (kappa + 1/r) * (a * exp(-kappa*r) / r^2)
+ const F_FLOAT rinv = 1.0 / rr;
+ const F_FLOAT screening = exp(-kappa*rr);
+
+ return aa * screening * rinv - offset;
+}
+
+
+namespace LAMMPS_NS {
+template class PairYukawaKokkos<LMPDeviceType>;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairYukawaKokkos<LMPHostType>;
+#endif
+}
diff --git a/src/KOKKOS/pair_yukawa_kokkos.h b/src/KOKKOS/pair_yukawa_kokkos.h
new file mode 100644
index 0000000000000000000000000000000000000000..a4c8cf05b781ddbfd7ad65c53eb900aba7e4a9a0
--- /dev/null
+++ b/src/KOKKOS/pair_yukawa_kokkos.h
@@ -0,0 +1,146 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(yukawa/kk,PairYukawaKokkos<LMPDeviceType>)
+PairStyle(yukawa/kk/device,PairYukawaKokkos<LMPDeviceType>)
+PairStyle(yukawa/kk/host,PairYukawaKokkos<LMPHostType>)
+
+#else
+
+#ifndef LMP_PAIR_YUKAWA_KOKKOS_H
+#define LMP_PAIR_YUKAWA_KOKKOS_H
+
+#include "pair_kokkos.h"
+#include "pair_yukawa.h"
+#include "neigh_list_kokkos.h"
+
+namespace LAMMPS_NS {
+
+template<class DeviceType>
+class PairYukawaKokkos : public PairYukawa {
+ public:
+ enum {EnabledNeighFlags=FULL|HALFTHREAD|HALF};
+ enum {COUL_FLAG=0};
+ typedef DeviceType device_type;
+ typedef ArrayTypes<DeviceType> AT;
+
+ PairYukawaKokkos(class LAMMPS *);
+ virtual ~PairYukawaKokkos();
+
+ void compute(int, int);
+ void init_style();
+ double init_one(int,int);
+
+ struct params_yukawa {
+ KOKKOS_INLINE_FUNCTION
+ params_yukawa(){ cutsq=0, a = 0; offset = 0; }
+ KOKKOS_INLINE_FUNCTION
+ params_yukawa(int i){ cutsq=0, a = 0; offset = 0; }
+ F_FLOAT cutsq, a, offset;
+ };
+
+
+ protected:
+ void cleanup_copy();
+
+ template<bool STACKPARAMS, class Specialisation>
+ KOKKOS_INLINE_FUNCTION
+ F_FLOAT compute_fpair(const F_FLOAT& rsq, const int& i, const int&j,
+ const int& itype, const int& jtype) const;
+
+ template<bool STACKPARAMS, class Specialisation>
+ KOKKOS_INLINE_FUNCTION
+ F_FLOAT compute_evdwl(const F_FLOAT& rsq, const int& i, const int&j,
+ const int& itype, const int& jtype) const;
+
+ template<bool STACKPARAMS, class Specialisation>
+ KOKKOS_INLINE_FUNCTION
+ F_FLOAT compute_ecoul(const F_FLOAT& rsq, const int& i, const int&j,
+ const int& itype, const int& jtype) const
+ {
+ return 0;
+ }
+
+
+ Kokkos::DualView<params_yukawa**,Kokkos::LayoutRight,DeviceType> k_params;
+ typename Kokkos::DualView<params_yukawa**,Kokkos::LayoutRight,DeviceType>::t_dev_const_um params;
+ params_yukawa m_params[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+ F_FLOAT m_cutsq[MAX_TYPES_STACKPARAMS+1][MAX_TYPES_STACKPARAMS+1];
+ typename AT::t_x_array_randomread x;
+ typename AT::t_x_array c_x;
+ typename AT::t_f_array f;
+ typename AT::t_int_1d_randomread type;
+
+ DAT::tdual_efloat_1d k_eatom;
+ DAT::tdual_virial_array k_vatom;
+ typename AT::t_efloat_1d d_eatom;
+ typename AT::t_virial_array d_vatom;
+ typename AT::t_tagint_1d tag;
+
+ int newton_pair;
+ double special_lj[4];
+
+ typename AT::tdual_ffloat_2d k_cutsq;
+ typename AT::t_ffloat_2d d_cutsq;
+
+
+ int neighflag;
+ int nlocal,nall,eflag,vflag;
+
+ void allocate();
+ friend class PairComputeFunctor<PairYukawaKokkos,FULL,true>;
+ friend class PairComputeFunctor<PairYukawaKokkos,HALF,true>;
+ friend class PairComputeFunctor<PairYukawaKokkos,HALFTHREAD,true>;
+ friend class PairComputeFunctor<PairYukawaKokkos,N2,true>;
+ friend class PairComputeFunctor<PairYukawaKokkos,FULL,false>;
+ friend class PairComputeFunctor<PairYukawaKokkos,HALF,false>;
+ friend class PairComputeFunctor<PairYukawaKokkos,HALFTHREAD,false>;
+ friend class PairComputeFunctor<PairYukawaKokkos,N2,false>;
+ friend EV_FLOAT pair_compute_neighlist<PairYukawaKokkos,FULL,void>(
+ PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
+ friend EV_FLOAT pair_compute_neighlist<PairYukawaKokkos,HALF,void>(
+ PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
+ friend EV_FLOAT pair_compute_neighlist<PairYukawaKokkos,HALFTHREAD,void>(
+ PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
+ friend EV_FLOAT pair_compute_neighlist<PairYukawaKokkos,N2,void>(
+ PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
+ friend EV_FLOAT pair_compute<PairYukawaKokkos,void>(
+ PairYukawaKokkos*,NeighListKokkos<DeviceType>*);
+ friend void pair_virial_fdotr_compute<PairYukawaKokkos>(PairYukawaKokkos*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Cannot use chosen neighbor list style with yukawa/kk
+
+That style is not supported by Kokkos.
+
+*/
diff --git a/src/KOKKOS/pppm_kokkos.cpp b/src/KOKKOS/pppm_kokkos.cpp
index bd3ed3644f53373305a995382144a6d5c27a5432..cf6e2814c0e0bb56f5a19b2a2481ea019259e114 100644
--- a/src/KOKKOS/pppm_kokkos.cpp
+++ b/src/KOKKOS/pppm_kokkos.cpp
@@ -32,9 +32,10 @@
#include "domain.h"
#include "fft3d_wrap.h"
#include "remap_wrap.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
#include "atom_masks.h"
+#include "kokkos.h"
#include "math_const.h"
#include "math_special_kokkos.h"
@@ -162,8 +163,8 @@ PPPMKokkos<DeviceType>::~PPPMKokkos()
//memory->destroy(part2grid);
//memory->destroy(acons);
- memory->destroy_kokkos(k_eatom,eatom);
- memory->destroy_kokkos(k_vatom,vatom);
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->destroy_kokkos(k_vatom,vatom);
eatom = NULL;
vatom = NULL;
}
@@ -618,13 +619,13 @@ void PPPMKokkos<DeviceType>::compute(int eflag, int vflag)
// reallocate per-atom arrays if necessary
if (eflag_atom) {
- memory->destroy_kokkos(k_eatom,eatom);
- memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ memoryKK->destroy_kokkos(k_eatom,eatom);
+ memoryKK->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
d_eatom = k_eatom.view<DeviceType>();
}
if (vflag_atom) {
- memory->destroy_kokkos(k_vatom,vatom);
- memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ memoryKK->destroy_kokkos(k_vatom,vatom);
+ memoryKK->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
d_vatom = k_vatom.view<DeviceType>();
}
@@ -805,12 +806,12 @@ void PPPMKokkos<DeviceType>::allocate()
{
d_density_brick = typename AT::t_FFT_SCALAR_3d("pppm:density_brick",nzhi_out-nzlo_out+1,nyhi_out-nylo_out+1,nxhi_out-nxlo_out+1);
- memory->create_kokkos(k_density_fft,density_fft,nfft_both,"pppm:d_density_fft");
+ memoryKK->create_kokkos(k_density_fft,density_fft,nfft_both,"pppm:d_density_fft");
d_density_fft = k_density_fft.view<DeviceType>();
d_greensfn = typename AT::t_float_1d("pppm:greensfn",nfft_both);
- memory->create_kokkos(k_work1,work1,2*nfft_both,"pppm:work1");
- memory->create_kokkos(k_work2,work2,2*nfft_both,"pppm:work2");
+ memoryKK->create_kokkos(k_work1,work1,2*nfft_both,"pppm:work1");
+ memoryKK->create_kokkos(k_work2,work2,2*nfft_both,"pppm:work2");
d_work1 = k_work1.view<DeviceType>();
d_work2 = k_work2.view<DeviceType>();
d_vg = typename AT::t_virial_array("pppm:vg",nfft_both);
@@ -878,13 +879,13 @@ void PPPMKokkos<DeviceType>::allocate()
template<class DeviceType>
void PPPMKokkos<DeviceType>::deallocate()
{
- memory->destroy_kokkos(d_density_fft,density_fft);
+ memoryKK->destroy_kokkos(d_density_fft,density_fft);
density_fft = NULL;
- memory->destroy_kokkos(d_greensfn,greensfn);
+ memoryKK->destroy_kokkos(d_greensfn,greensfn);
greensfn = NULL;
- memory->destroy_kokkos(d_work1,work1);
+ memoryKK->destroy_kokkos(d_work1,work1);
work1 = NULL;
- memory->destroy_kokkos(d_work2,work2);
+ memoryKK->destroy_kokkos(d_work2,work2);
work2 = NULL;
delete fft1;
@@ -2631,7 +2632,7 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_fieldforce_peratom, const int &i
------------------------------------------------------------------------- */
template<class DeviceType>
-void PPPMKokkos<DeviceType>::pack_forward_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+void PPPMKokkos<DeviceType>::pack_forward_kspace_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
{
typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();
d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
@@ -2687,7 +2688,7 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_pack_forward2, const int &i) con
------------------------------------------------------------------------- */
template<class DeviceType>
-void PPPMKokkos<DeviceType>::unpack_forward_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+void PPPMKokkos<DeviceType>::unpack_forward_kspace_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
{
typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();
d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
@@ -2744,7 +2745,7 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_unpack_forward2, const int &i) c
------------------------------------------------------------------------- */
template<class DeviceType>
-void PPPMKokkos<DeviceType>::pack_reverse_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+void PPPMKokkos<DeviceType>::pack_reverse_kspace_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
{
typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();
d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
@@ -2774,7 +2775,7 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_pack_reverse, const int &i) cons
------------------------------------------------------------------------- */
template<class DeviceType>
-void PPPMKokkos<DeviceType>::unpack_reverse_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
+void PPPMKokkos<DeviceType>::unpack_reverse_kspace_kokkos(int flag, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &k_buf, int nlist, DAT::tdual_int_2d &k_list, int index)
{
typename AT::t_int_2d_um d_list = k_list.view<DeviceType>();
d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
diff --git a/src/KOKKOS/pppm_kokkos.h b/src/KOKKOS/pppm_kokkos.h
index 4e6bb1d74c293a74397b94dcc355b2972216186b..c328b488d0260e5e4c45993f6b83ee4846a392e9 100644
--- a/src/KOKKOS/pppm_kokkos.h
+++ b/src/KOKKOS/pppm_kokkos.h
@@ -24,6 +24,7 @@ KSpaceStyle(pppm/kk/host,PPPMKokkos<LMPHostType>)
#include "pppm.h"
#include "gridcomm_kokkos.h"
+#include "kokkos_base.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
@@ -86,7 +87,7 @@ struct TagPPPM_slabcorr4{};
struct TagPPPM_timing_zero{};
template<class DeviceType>
-class PPPMKokkos : public PPPM {
+class PPPMKokkos : public PPPM, public KokkosBase {
public:
typedef DeviceType device_type;
typedef ArrayTypes<DeviceType> AT;
@@ -379,10 +380,10 @@ class PPPMKokkos : public PPPM {
// grid communication
- virtual void pack_forward_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
- virtual void unpack_forward_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
- virtual void pack_reverse_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
- virtual void unpack_reverse_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
+ void pack_forward_kspace_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
+ void unpack_forward_kspace_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
+ void pack_reverse_kspace_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
+ void unpack_reverse_kspace_kokkos(int, Kokkos::DualView<FFT_SCALAR*,Kokkos::LayoutRight,LMPDeviceType> &, int, DAT::tdual_int_2d &, int);
// triclinic
diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h
index e14ac4d0c0db75fe98f3e7525f43d8505ab30d7e..532bc588e29746f16a427d44264c39d8f48b0608 100644
--- a/src/KOKKOS/region_block_kokkos.h
+++ b/src/KOKKOS/region_block_kokkos.h
@@ -23,6 +23,7 @@ RegionStyle(block/kk/host,RegBlockKokkos<LMPHostType>)
#define LMP_REGION_BLOCK_KOKKOS_H
#include "region_block.h"
+#include "kokkos_base.h"
#include "kokkos_type.h"
namespace LAMMPS_NS {
@@ -30,7 +31,7 @@ namespace LAMMPS_NS {
struct TagRegBlockMatchAll{};
template<class DeviceType>
-class RegBlockKokkos : public RegBlock {
+class RegBlockKokkos : public RegBlock, public KokkosBase {
friend class FixPour;
public:
diff --git a/src/KOKKOS/verlet_kokkos.cpp b/src/KOKKOS/verlet_kokkos.cpp
index adec5ff1bd9d7520c2c469638d497759375c362a..5fa03a098925430d50f5dd09bc59612398a9d759 100644
--- a/src/KOKKOS/verlet_kokkos.cpp
+++ b/src/KOKKOS/verlet_kokkos.cpp
@@ -32,8 +32,9 @@
#include "compute.h"
#include "fix.h"
#include "timer.h"
-#include "memory.h"
+#include "memory_kokkos.h"
#include "error.h"
+#include "kokkos.h"
#include <ctime>
diff --git a/src/Makefile b/src/Makefile
index e0f0db77fe3d5eea0ed95b04541047344919ee45..c3c84b366575930279960c624dec871a42869342 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -17,12 +17,12 @@ SHLINK = liblammps.so
OBJDIR = Obj_$@
OBJSHDIR = Obj_shared_$@
-SRC = $(wildcard *.cpp)
-INC = $(wildcard *.h)
+SRC = $(filter-out library.cpp,$(wildcard *.cpp))
+INC = $(filter-out library.h,$(wildcard *.h))
OBJ = $(SRC:.cpp=.o)
-SRCLIB = $(filter-out main.cpp,$(SRC))
-OBJLIB = $(filter-out main.o,$(OBJ))
+SRCLIB = $(filter-out main.cpp,$(SRC)) library.cpp
+OBJLIB = $(filter-out main.o,$(OBJ)) library.o
# Command-line options for mode: exe (default), shexe, lib, shlib
@@ -176,7 +176,7 @@ help:
then cp Makefile.package.settings.empty Makefile.package.settings; fi
@cp Makefile.package Makefile.package.settings $(objdir)
@cd $(objdir); rm -f .depend; \
- $(MAKE) $(MFLAGS) "SRC = $(SRC)" "INC = $(INC)" depend || :
+ $(MAKE) $(MFLAGS) "SRC = $(SRC) library.cpp" "INC = $(INC) library.h" depend || :
ifeq ($(mode),exe)
@cd $(objdir); \
$(MAKE) $(MFLAGS) "OBJ = $(OBJ)" "INC = $(INC)" "SHFLAGS =" \
diff --git a/src/Purge.list b/src/Purge.list
index 312994fdb7cf413464728e45dfec655a7b6feb95..93808b784ca58254f1c2076f47da5b773de3ea51 100644
--- a/src/Purge.list
+++ b/src/Purge.list
@@ -16,6 +16,9 @@ style_region.h
style_neigh_bin.h
style_neigh_pair.h
style_neigh_stencil.h
+# deleted on 1 December 2017
+npair_half_bin_newtoff_intel.cpp
+npair_half_bin_newtoff_intel.h
# deleted on 11 October 2017
fix_shear_history_omp.cpp
fix_shear_history_omp.h
diff --git a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
index 4163a816ac9bcd8662fd25facb1200019071cd76..f78ced3d8bd96caaa35798db21f1bce5f19a05e2 100644
--- a/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
+++ b/src/USER-DRUDE/pair_lj_cut_thole_long.cpp
@@ -32,6 +32,8 @@
#include "math_const.h"
#include "memory.h"
#include "error.h"
+#include "modify.h"
+#include "domain.h"
using namespace LAMMPS_NS;
using namespace MathConst;
diff --git a/src/USER-DRUDE/pair_thole.cpp b/src/USER-DRUDE/pair_thole.cpp
index abb37b82b766581aafadb5519f76169ca8289491..ace119ce523892b0ad7a8d52c0288f0bc0f725b4 100644
--- a/src/USER-DRUDE/pair_thole.cpp
+++ b/src/USER-DRUDE/pair_thole.cpp
@@ -25,6 +25,8 @@
#include "error.h"
#include "fix.h"
#include "fix_store.h"
+#include "domain.h"
+#include "modify.h"
using namespace LAMMPS_NS;
diff --git a/src/USER-INTEL/angle_charmm_intel.cpp b/src/USER-INTEL/angle_charmm_intel.cpp
index 031c9642000c22a6aa7f4156db319de5409fce6e..bcaecb4696fa1d93e277d473e931b268298c5153 100644
--- a/src/USER-INTEL/angle_charmm_intel.cpp
+++ b/src/USER-INTEL/angle_charmm_intel.cpp
@@ -23,6 +23,7 @@
#include "domain.h"
#include "comm.h"
#include "force.h"
+#include "modify.h"
#include "math_const.h"
#include "memory.h"
#include "suffix.h"
diff --git a/src/USER-INTEL/angle_harmonic_intel.cpp b/src/USER-INTEL/angle_harmonic_intel.cpp
index 84220277d7a736131c30fa37d79fd93364e0c4ca..ffc81c496d77c654f35d6f0e1ad71a39a06844ee 100644
--- a/src/USER-INTEL/angle_harmonic_intel.cpp
+++ b/src/USER-INTEL/angle_harmonic_intel.cpp
@@ -23,6 +23,7 @@
#include "domain.h"
#include "comm.h"
#include "force.h"
+#include "modify.h"
#include "math_const.h"
#include "memory.h"
#include "suffix.h"
diff --git a/src/USER-INTEL/bond_fene_intel.cpp b/src/USER-INTEL/bond_fene_intel.cpp
index 93d64ed631f5466baec735c52a2770160b2eb8fb..004a2e5413d6d566cb536b9d4290e80540315e81 100644
--- a/src/USER-INTEL/bond_fene_intel.cpp
+++ b/src/USER-INTEL/bond_fene_intel.cpp
@@ -19,6 +19,7 @@
#include <stdlib.h>
#include "bond_fene_intel.h"
#include "atom.h"
+#include "modify.h"
#include "neighbor.h"
#include "domain.h"
#include "comm.h"
diff --git a/src/USER-INTEL/bond_harmonic_intel.cpp b/src/USER-INTEL/bond_harmonic_intel.cpp
index 0ac466f11386c99bef29b95a33e086349389239c..0c714edc0959519621b624d19dd6e79b5b081977 100644
--- a/src/USER-INTEL/bond_harmonic_intel.cpp
+++ b/src/USER-INTEL/bond_harmonic_intel.cpp
@@ -19,6 +19,7 @@
#include <stdlib.h>
#include "bond_harmonic_intel.h"
#include "atom.h"
+#include "modify.h"
#include "neighbor.h"
#include "domain.h"
#include "comm.h"
diff --git a/src/USER-INTEL/dihedral_charmm_intel.cpp b/src/USER-INTEL/dihedral_charmm_intel.cpp
index 0e13e92251594d04348d98f2200c3501a5b29fd5..c8429dc8ff7079930f00459c33ad85674ebaf222 100644
--- a/src/USER-INTEL/dihedral_charmm_intel.cpp
+++ b/src/USER-INTEL/dihedral_charmm_intel.cpp
@@ -21,6 +21,7 @@
#include "atom.h"
#include "comm.h"
#include "memory.h"
+#include "modify.h"
#include "neighbor.h"
#include "domain.h"
#include "force.h"
diff --git a/src/USER-INTEL/dihedral_fourier_intel.cpp b/src/USER-INTEL/dihedral_fourier_intel.cpp
index 805ffc0e256177f294bc8f2b118e778c4cd7054e..772ea5b02fdf4a84838bd7a59a90def0b8a3d107 100644
--- a/src/USER-INTEL/dihedral_fourier_intel.cpp
+++ b/src/USER-INTEL/dihedral_fourier_intel.cpp
@@ -21,6 +21,7 @@
#include "atom.h"
#include "comm.h"
#include "memory.h"
+#include "modify.h"
#include "neighbor.h"
#include "domain.h"
#include "force.h"
diff --git a/src/USER-INTEL/dihedral_harmonic_intel.cpp b/src/USER-INTEL/dihedral_harmonic_intel.cpp
index 5d16b0da745425abd66617ab50043ef796d78db3..b35ea4e03a9b67a3b619028c0c559b304cbbaf07 100644
--- a/src/USER-INTEL/dihedral_harmonic_intel.cpp
+++ b/src/USER-INTEL/dihedral_harmonic_intel.cpp
@@ -21,6 +21,7 @@
#include "atom.h"
#include "comm.h"
#include "memory.h"
+#include "modify.h"
#include "neighbor.h"
#include "domain.h"
#include "force.h"
diff --git a/src/USER-INTEL/dihedral_opls_intel.cpp b/src/USER-INTEL/dihedral_opls_intel.cpp
index e290ab90616b94df0135264dcbbf66fe8546a36a..6b7b2c81ebd75bace530cbde5dd9bee1f0981c57 100644
--- a/src/USER-INTEL/dihedral_opls_intel.cpp
+++ b/src/USER-INTEL/dihedral_opls_intel.cpp
@@ -21,6 +21,7 @@
#include "atom.h"
#include "comm.h"
#include "memory.h"
+#include "modify.h"
#include "neighbor.h"
#include "domain.h"
#include "force.h"
diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index eac48b8510b4aa67a5e93f689ae1381510e02b57..3e36c8f7a937b0e254389c4099897a62aa9ac236 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -32,6 +32,7 @@
#include <string.h>
#include <stdlib.h>
#include <stdio.h>
+#include <math.h>
#ifdef _LMP_INTEL_OFFLOAD
#ifndef INTEL_OFFLOAD_NOAFFINITY
diff --git a/src/USER-INTEL/nbin_intel.cpp b/src/USER-INTEL/nbin_intel.cpp
index 3a36ead499ebe34a1dfcce5350abbd1f13fb8d6b..9a1dae36ca465b08d8cbbf63407597306b810553 100644
--- a/src/USER-INTEL/nbin_intel.cpp
+++ b/src/USER-INTEL/nbin_intel.cpp
@@ -18,8 +18,9 @@
#include "nbin_intel.h"
#include "atom.h"
#include "group.h"
-#include "domain.h"
#include "comm.h"
+#include "domain.h"
+#include "modify.h"
#include "update.h"
#include "error.h"
diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
index e6d45d7b2c6941fa87c24cd089ee46863b4828ee..a814891f2599ad73fcac0d8db7064e56ce173168 100644
--- a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
+++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp
@@ -21,6 +21,8 @@
#include "neigh_list.h"
#include "atom.h"
#include "atom_vec.h"
+#include "comm.h"
+#include "domain.h"
#include "molecule.h"
#include "error.h"
diff --git a/src/USER-INTEL/npair_full_bin_intel.cpp b/src/USER-INTEL/npair_full_bin_intel.cpp
index 06c10c080fd9e506760c0d1e66c93ff76233ee7c..60b912d796146d2c9a7f7a15d116afdc430c20ff 100644
--- a/src/USER-INTEL/npair_full_bin_intel.cpp
+++ b/src/USER-INTEL/npair_full_bin_intel.cpp
@@ -20,6 +20,7 @@
#include "neigh_list.h"
#include "atom.h"
#include "comm.h"
+#include "domain.h"
#include "group.h"
using namespace LAMMPS_NS;
diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_intel.cpp
index c761557097cf96b677dc20a355a94e186ac5d8c5..8c024a46046827985db3f8047446ad06df61eba1 100644
--- a/src/USER-INTEL/npair_half_bin_newton_intel.cpp
+++ b/src/USER-INTEL/npair_half_bin_newton_intel.cpp
@@ -20,6 +20,7 @@
#include "neigh_list.h"
#include "atom.h"
#include "comm.h"
+#include "domain.h"
#include "group.h"
using namespace LAMMPS_NS;
diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
index d70f1ec5897a0d7b1e8a7b5b9633f9882ce2c54f..653a95139498dbe1d34b5c8d77ca706664e02c56 100644
--- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
+++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
@@ -20,6 +20,7 @@
#include "neigh_list.h"
#include "atom.h"
#include "comm.h"
+#include "domain.h"
#include "group.h"
using namespace LAMMPS_NS;
diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp
index 0068e02635c7d6d7bd145fe45a35bade50f64f0c..234557c941c1ce7d765e745fb918d6a42297c033 100644
--- a/src/USER-INTEL/npair_intel.cpp
+++ b/src/USER-INTEL/npair_intel.cpp
@@ -15,6 +15,10 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
+#include "comm.h"
+#include "domain.h"
+#include "timer.h"
+#include "modify.h"
#include "npair_intel.h"
#include "nstencil.h"
diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp
index b97128bf9ff434fbc71c02d204c25128e9583a20..ea4ee30d52602440b06b81603a3d93897b72cba3 100644
--- a/src/USER-INTEL/pair_eam_intel.cpp
+++ b/src/USER-INTEL/pair_eam_intel.cpp
@@ -23,6 +23,7 @@
#include "atom.h"
#include "force.h"
#include "comm.h"
+#include "modify.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
diff --git a/src/USER-INTEL/pppm_disp_intel.cpp b/src/USER-INTEL/pppm_disp_intel.cpp
index 1269579ff4f26addaa08d00c19ff433626d5a089..bd41f8b531cc18be1e6cf79376de773a52c9d7c3 100644
--- a/src/USER-INTEL/pppm_disp_intel.cpp
+++ b/src/USER-INTEL/pppm_disp_intel.cpp
@@ -20,7 +20,10 @@
#include <math.h>
#include "pppm_disp_intel.h"
#include "atom.h"
+#include "comm.h"
+#include "domain.h"
#include "error.h"
+#include "modify.h"
#include "fft3d_wrap.h"
#include "gridcomm.h"
#include "math_const.h"
diff --git a/src/USER-INTEL/pppm_intel.cpp b/src/USER-INTEL/pppm_intel.cpp
index db855b75ef8f877303ae6186e12fc59314729397..30f8f4c5c0677890115a5f5668a557f2053bb054 100644
--- a/src/USER-INTEL/pppm_intel.cpp
+++ b/src/USER-INTEL/pppm_intel.cpp
@@ -23,7 +23,10 @@
#include <math.h>
#include "pppm_intel.h"
#include "atom.h"
+#include "comm.h"
+#include "domain.h"
#include "error.h"
+#include "modify.h"
#include "fft3d_wrap.h"
#include "gridcomm.h"
#include "math_const.h"
diff --git a/src/USER-MANIFOLD/manifold_plane_wiggle.cpp b/src/USER-MANIFOLD/manifold_plane_wiggle.cpp
index fd50e774dafb08e7a3be7689ed1081e2fd3a7cef..136c52ab361a2023ee2442fc038039a8d2c1a7d0 100644
--- a/src/USER-MANIFOLD/manifold_plane_wiggle.cpp
+++ b/src/USER-MANIFOLD/manifold_plane_wiggle.cpp
@@ -24,5 +24,5 @@ void manifold_plane_wiggle::n( const double *x, double *n )
double w = params[1];
n[2] = 1;
n[1] = 0.0;
- n[0] = -a*w*cos(x[0]);
+ n[0] = -a*w*cos(w*x[0]);
}
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 5af5b22eb7889609834a4449bb5a118e75789c86..a8c33fa38056454194ff2346c9bd2d4822019200 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -63,6 +63,7 @@ pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11
pair_style edip, Luca Ferraro, luca.ferraro at caspur.it, 15 Sep 11
pair_style eam/cd, Alexander Stukowski, stukowski at mm.tu-darmstadt.de, 7 Nov 09
+pair_style extep, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Nov 17
pair_style gauss/cut, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
pair_style lennard/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
pair_style list, Axel Kohlmeyer (Temple U), akohlmey at gmail.com, 1 Jun 13
diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp
new file mode 100644
index 0000000000000000000000000000000000000000..cf859a28f8380fbfb65dd2b72092486f7d5941f3
--- /dev/null
+++ b/src/USER-MISC/pair_extep.cpp
@@ -0,0 +1,1189 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Jan Los
+------------------------------------------------------------------------- */
+
+#include <math.h>
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include "pair_extep.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "my_page.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include "math_const.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define MAXLINE 1024
+#define DELTA 4
+#define PGDELTA 1
+
+/* ---------------------------------------------------------------------- */
+
+PairExTeP::PairExTeP(LAMMPS *lmp) : Pair(lmp)
+{
+ single_enable = 0;
+ restartinfo = 0;
+ one_coeff = 1;
+ manybody_flag = 1;
+ ghostneigh = 1;
+
+ nelements = 0;
+ elements = NULL;
+ nparams = maxparam = 0;
+ params = NULL;
+ elem2param = NULL;
+
+ maxlocal = 0;
+ SR_numneigh = NULL;
+ SR_firstneigh = NULL;
+ ipage = NULL;
+ pgsize = oneatom = 0;
+ map = NULL;
+
+ Nt = NULL;
+ Nd = NULL;
+}
+
+/* ----------------------------------------------------------------------
+ check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+PairExTeP::~PairExTeP()
+{
+ if (elements)
+ for (int i = 0; i < nelements; i++) delete [] elements[i];
+ delete [] elements;
+ memory->destroy(params);
+ memory->destroy(elem2param);
+
+ memory->destroy(SR_numneigh);
+ memory->sfree(SR_firstneigh);
+ delete [] ipage;
+ memory->destroy(Nt);
+ memory->destroy(Nd);
+
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+ memory->destroy(cutghost);
+ delete [] map;
+ }
+}
+
+/* ----------------------------------------------------------------------
+ create SR neighbor list from main neighbor list
+ SR neighbor list stores neighbors of ghost atoms
+------------------------------------------------------------------------- */
+
+void PairExTeP::SR_neigh()
+{
+ int i,j,ii,jj,n,allnum,jnum,itype,jtype,iparam_ij;
+ double xtmp,ytmp,ztmp,delx,dely,delz,rsq;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+ int *neighptr;
+
+ double **x = atom->x;
+ int *type = atom->type;
+
+ if (atom->nmax > maxlocal) { // ensure there is enough space
+ maxlocal = atom->nmax; // for atoms and ghosts allocated
+ memory->destroy(SR_numneigh);
+ memory->sfree(SR_firstneigh);
+ memory->destroy(Nt);
+ memory->destroy(Nd);
+ memory->create(SR_numneigh,maxlocal,"ExTeP:numneigh");
+ SR_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),
+ "ExTeP:firstneigh");
+ memory->create(Nt,maxlocal,"ExTeP:Nt");
+ memory->create(Nd,maxlocal,"ExTeP:Nd");
+ }
+
+ allnum = list->inum + list->gnum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // store all SR neighs of owned and ghost atoms
+ // scan full neighbor list of I
+
+ ipage->reset();
+
+ for (ii = 0; ii < allnum; ii++) {
+ i = ilist[ii];
+ itype=map[type[i]];
+
+ n = 0;
+ neighptr = ipage->vget();
+
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+
+ Nt[i] = 0.0;
+ Nd[i] = 0.0;
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ jtype=map[type[j]];
+ iparam_ij = elem2param[itype][jtype][jtype];
+
+ if (rsq < params[iparam_ij].cutsq) {
+ neighptr[n++] = j;
+ double tmp_fc = ters_fc(sqrt(rsq),¶ms[iparam_ij]);
+ Nt[i] += tmp_fc;
+ if (itype!=jtype) {
+ Nd[i] += tmp_fc;
+ }
+ }
+ }
+ //printf("SR_neigh : N[%d] = %f\n",i,N[i]);
+
+ ipage->vgot(n);
+ if (ipage->status())
+ error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
+ }
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::compute(int eflag, int vflag)
+{
+ int i,j,k,ii,jj,kk,inum,jnum;
+ int itype,jtype,ktype,iparam_ij,iparam_ijk;
+ tagint itag,jtag;
+ double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+ double rsq,rsq1,rsq2,r2;
+ double delr1[3],delr2[3],fi[3],fj[3],fk[3];
+ double zeta_ij,prefactor;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = 0.0;
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = vflag_atom = 0;
+
+ SR_neigh();
+
+ double **x = atom->x;
+ double **f = atom->f;
+ tagint *tag = atom->tag;
+ int *type = atom->type;
+ int nlocal = atom->nlocal;
+ int newton_pair = force->newton_pair;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ // loop over full neighbor list of my atoms
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ itag = tag[i];
+ itype = map[type[i]];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+
+ // two-body interactions, skip half of them
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtag = tag[j];
+
+ if (itag > jtag) {
+ if ((itag+jtag) % 2 == 0) continue;
+ } else if (itag < jtag) {
+ if ((itag+jtag) % 2 == 1) continue;
+ } else {
+ if (x[j][2] < x[i][2]) continue;
+ if (x[j][2] == ztmp && x[j][1] < ytmp) continue;
+ if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue;
+ }
+
+ jtype = map[type[j]];
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ iparam_ij = elem2param[itype][jtype][jtype];
+ if (rsq > params[iparam_ij].cutsq) continue;
+
+ repulsive(¶ms[iparam_ij],rsq,fpair,eflag,evdwl);
+
+ f[i][0] += delx*fpair;
+ f[i][1] += dely*fpair;
+ f[i][2] += delz*fpair;
+ f[j][0] -= delx*fpair;
+ f[j][1] -= dely*fpair;
+ f[j][2] -= delz*fpair;
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ evdwl,0.0,fpair,delx,dely,delz);
+ }
+
+ // three-body interactions -(bij + Fcorrection) * fA
+ // skip immediately if I-J is not within cutoff
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtag = tag[j];
+ jtype = map[type[j]];
+ iparam_ij = elem2param[itype][jtype][jtype];
+
+ delr1[0] = x[j][0] - xtmp;
+ delr1[1] = x[j][1] - ytmp;
+ delr1[2] = x[j][2] - ztmp;
+ rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+ if (rsq1 > params[iparam_ij].cutsq) continue;
+
+ // accumulate bondorder zeta for each i-j interaction via loop over k
+
+ zeta_ij = 0.0;
+
+ /* F_IJ (1) */
+ // compute correction to energy and forces
+ // dE/dr = -Fij(Zi,Zj) dV/dr
+ // - dFij/dZi dZi/dr V
+ // (conjugate term is computed when j is a central atom)
+
+ double FXY, dFXY_dNdij, dFXY_dNdji, fa, fa_d, deng, fpair;
+ double Ntij = Nt[i];
+ double Ndij = Nd[i];
+ double Ntji = Nt[j];
+ double Ndji = Nd[j];
+ double r = sqrt(rsq1);
+ double fc_ij = ters_fc(r,¶ms[iparam_ij]);
+
+ Ntij -= fc_ij;
+ Ntji -= fc_ij;
+ if (jtype!=itype) {
+ Ndij -= fc_ij;
+ Ndji -= fc_ij;
+ }
+ if (Ntij<0) { Ntij=0.; }
+ if (Ndij<0) { Ndij=0.; }
+ if (Ntji<0) { Ntji=0.; }
+ if (Ndji<0) { Ndji=0.; }
+ FXY = F_corr(itype, jtype, Ndij, Ndji, &dFXY_dNdij, &dFXY_dNdji);
+
+ // envelop functions
+ double fenv, dfenv_ij;
+ fenv = envelop_function(Ntij, Ntji, &dfenv_ij);
+ //
+ double Fc = fenv * FXY;
+ double dFc_dNtij = dfenv_ij * FXY;
+ double dFc_dNdij = fenv * dFXY_dNdij;
+
+ fa = ters_fa(r,¶ms[iparam_ij]);
+ fa_d = ters_fa_d(r,¶ms[iparam_ij]);
+ deng = 0.5 * fa * Fc;
+ fpair = 0.5 * fa_d * Fc / r;
+
+ f[i][0] += delr1[0]*fpair;
+ f[i][1] += delr1[1]*fpair;
+ f[i][2] += delr1[2]*fpair;
+ f[j][0] -= delr1[0]*fpair;
+ f[j][1] -= delr1[1]*fpair;
+ f[j][2] -= delr1[2]*fpair;
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ deng,0.0,-fpair,-delr1[0],-delr1[1],-delr1[2]);
+ /* END F_IJ (1) */
+
+ for (kk = 0; kk < jnum; kk++) {
+ if (jj == kk) continue;
+ k = jlist[kk];
+ k &= NEIGHMASK;
+ ktype = map[type[k]];
+ iparam_ijk = elem2param[itype][jtype][ktype];
+
+ delr2[0] = x[k][0] - xtmp;
+ delr2[1] = x[k][1] - ytmp;
+ delr2[2] = x[k][2] - ztmp;
+ rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+ if (rsq2 > params[iparam_ijk].cutsq) continue;
+
+ r2 = sqrt(rsq2);
+
+ zeta_ij += zeta(¶ms[iparam_ijk],r,r2,delr1,delr2);
+
+ /* F_IJ (2) */
+ // compute force components due to spline derivatives
+ // uses only the part with FXY_x (FXY_y is done when i and j are inversed)
+ int iparam_ik = elem2param[itype][ktype][0];
+ double fc_ik_d = ters_fc_d(r2,¶ms[iparam_ik]);
+ double fc_prefac_ik_0 = 1.0 * fc_ik_d * fa / r2;
+ double fc_prefac_ik = dFc_dNtij * fc_prefac_ik_0;
+ f[i][0] += fc_prefac_ik * delr2[0];
+ f[i][1] += fc_prefac_ik * delr2[1];
+ f[i][2] += fc_prefac_ik * delr2[2];
+ f[k][0] -= fc_prefac_ik * delr2[0];
+ f[k][1] -= fc_prefac_ik * delr2[1];
+ f[k][2] -= fc_prefac_ik * delr2[2];
+ if ( itype != ktype ) {
+ fc_prefac_ik = dFc_dNdij * fc_prefac_ik_0;
+ f[i][0] += fc_prefac_ik * delr2[0];
+ f[i][1] += fc_prefac_ik * delr2[1];
+ f[i][2] += fc_prefac_ik * delr2[2];
+ f[k][0] -= fc_prefac_ik * delr2[0];
+ f[k][1] -= fc_prefac_ik * delr2[1];
+ f[k][2] -= fc_prefac_ik * delr2[2];
+ }
+ /* END F_IJ (2) */
+
+ }
+
+ // pairwise force due to zeta
+
+ force_zeta(¶ms[iparam_ij],r,zeta_ij,fpair,prefactor,eflag,evdwl);
+
+ f[i][0] += delr1[0]*fpair;
+ f[i][1] += delr1[1]*fpair;
+ f[i][2] += delr1[2]*fpair;
+ f[j][0] -= delr1[0]*fpair;
+ f[j][1] -= delr1[1]*fpair;
+ f[j][2] -= delr1[2]*fpair;
+
+ if (evflag) ev_tally(i,j,nlocal,newton_pair,
+ evdwl,0.0,-fpair,-delr1[0],-delr1[1],-delr1[2]);
+
+ // attractive term via loop over k
+
+ for (kk = 0; kk < jnum; kk++) {
+ if (jj == kk) continue;
+ k = jlist[kk];
+ k &= NEIGHMASK;
+ ktype = map[type[k]];
+ iparam_ijk = elem2param[itype][jtype][ktype];
+
+ delr2[0] = x[k][0] - xtmp;
+ delr2[1] = x[k][1] - ytmp;
+ delr2[2] = x[k][2] - ztmp;
+ rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+ if (rsq2 > params[iparam_ijk].cutsq) continue;
+
+ attractive(¶ms[iparam_ijk],prefactor,
+ rsq1,rsq2,delr1,delr2,fi,fj,fk);
+
+
+ f[i][0] += fi[0];
+ f[i][1] += fi[1];
+ f[i][2] += fi[2];
+ f[j][0] += fj[0];
+ f[j][1] += fj[1];
+ f[j][2] += fj[2];
+ f[k][0] += fk[0];
+ f[k][1] += fk[1];
+ f[k][2] += fk[2];
+
+ if (vflag_atom) v_tally3(i,j,k,fj,fk,delr1,delr2);
+ }
+ }
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+ memory->create(cutghost,n+1,n+1,"pair:cutghost");
+
+ map = new int[n+1];
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairExTeP::settings(int narg, char **arg)
+{
+ if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairExTeP::coeff(int narg, char **arg)
+{
+ int i,j,n;
+
+ if (!allocated) allocate();
+
+ if (narg != 3 + atom->ntypes)
+ error->all(FLERR,"Incorrect args for pair coefficients");
+
+ // insure I,J args are * *
+
+ if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+ error->all(FLERR,"Incorrect args for pair coefficients");
+
+ // read args that map atom types to elements in potential file
+ // map[i] = which element the Ith atom type is, -1 if NULL
+ // nelements = # of unique elements
+ // elements = list of element names
+
+ if (elements) {
+ for (i = 0; i < nelements; i++) delete [] elements[i];
+ delete [] elements;
+ }
+ elements = new char*[atom->ntypes];
+ for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
+
+ nelements = 0;
+ for (i = 3; i < narg; i++) {
+ if (strcmp(arg[i],"NULL") == 0) {
+ map[i-2] = -1;
+ continue;
+ }
+ for (j = 0; j < nelements; j++)
+ if (strcmp(arg[i],elements[j]) == 0) break;
+ map[i-2] = j;
+ if (j == nelements) {
+ n = strlen(arg[i]) + 1;
+ elements[j] = new char[n];
+ strcpy(elements[j],arg[i]);
+ nelements++;
+ }
+ }
+
+ // read potential file and initialize potential parameters
+
+ read_file(arg[2]);
+ spline_init();
+ setup();
+
+ // clear setflag since coeff() called once with I,J = * *
+
+ n = atom->ntypes;
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ // set setflag i,j for type pairs where both are mapped to elements
+
+ int count = 0;
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ if (map[i] >= 0 && map[j] >= 0) {
+ setflag[i][j] = 1;
+ count++;
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairExTeP::init_style()
+{
+ if (atom->tag_enable == 0)
+ error->all(FLERR,"Pair style ExTeP requires atom IDs");
+ if (force->newton_pair == 0)
+ error->all(FLERR,"Pair style ExTeP requires newton pair on");
+
+ // need a full neighbor list
+
+ int irequest = neighbor->request(this);
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+
+ // including neighbors of ghosts
+ neighbor->requests[irequest]->ghost = 1;
+
+ // create pages if first time or if neighbor pgsize/oneatom has changed
+
+ int create = 0;
+ if (ipage == NULL) create = 1;
+ if (pgsize != neighbor->pgsize) create = 1;
+ if (oneatom != neighbor->oneatom) create = 1;
+
+ if (create) {
+ delete [] ipage;
+ pgsize = neighbor->pgsize;
+ oneatom = neighbor->oneatom;
+
+ int nmypage= comm->nthreads;
+ ipage = new MyPage<int>[nmypage];
+ for (int i = 0; i < nmypage; i++)
+ ipage[i].init(oneatom,pgsize,PGDELTA);
+ }
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairExTeP::init_one(int i, int j)
+{
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+ cutghost[i][j] = cutmax ;
+ cutghost[j][i] = cutghost[i][j];
+
+ return cutmax;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::read_file(char *file)
+{
+ int params_per_line = 17;
+ char **words = new char*[params_per_line+1];
+
+ memory->sfree(params);
+ params = NULL;
+ nparams = maxparam = 0;
+
+ // open file on proc 0
+
+ FILE *fp;
+ if (comm->me == 0) {
+ fp = force->open_potential(file);
+ if (fp == NULL) {
+ char str[128];
+ sprintf(str,"Cannot open ExTeP potential file %s",file);
+ error->one(FLERR,str);
+ }
+ }
+
+ // read each line out of file, skipping blank lines or leading '#'
+ // store line of params if all 3 element tags are in element list
+
+ int n,nwords,ielement,jelement,kelement;
+ char line[MAXLINE],*ptr;
+ int eof = 0;
+
+ while (1) {
+ if (comm->me == 0) {
+ ptr = fgets(line,MAXLINE,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+ // strip comment, skip line if blank
+
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ if (nwords == 0) continue;
+
+ // concatenate additional lines until have params_per_line words
+
+ while (nwords < params_per_line) {
+ n = strlen(line);
+ if (comm->me == 0) {
+ ptr = fgets(&line[n],MAXLINE-n,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ }
+
+ if (nwords != params_per_line)
+ error->all(FLERR,"Insufficient spline parameters in potential file");
+
+ // words = ptrs to all words in line
+
+ nwords = 0;
+ words[nwords++] = strtok(line," \t\n\r\f");
+ while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+ // ielement,jelement,kelement = 1st args
+ // if all 3 args are in element list, then parse this line
+ // else skip to next line
+
+ for (ielement = 0; ielement < nelements; ielement++)
+ if (strcmp(words[0],elements[ielement]) == 0) break;
+ if (ielement == nelements) continue;
+ for (jelement = 0; jelement < nelements; jelement++)
+ if (strcmp(words[1],elements[jelement]) == 0) break;
+ if (jelement == nelements) continue;
+ for (kelement = 0; kelement < nelements; kelement++)
+ if (strcmp(words[2],elements[kelement]) == 0) break;
+ if (kelement == nelements) continue;
+
+ // load up parameter settings and error check their values
+
+ if (nparams == maxparam) {
+ maxparam += DELTA;
+ params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+ "pair:params");
+ }
+
+ params[nparams].ielement = ielement;
+ params[nparams].jelement = jelement;
+ params[nparams].kelement = kelement;
+ params[nparams].powerm = atof(words[3]);
+ params[nparams].gamma = atof(words[4]);
+ params[nparams].lam3 = atof(words[5]);
+ params[nparams].c = atof(words[6]);
+ params[nparams].d = atof(words[7]);
+ params[nparams].h = atof(words[8]);
+ params[nparams].powern = atof(words[9]);
+ params[nparams].beta = atof(words[10]);
+ params[nparams].lam2 = atof(words[11]);
+ params[nparams].bigb = atof(words[12]);
+ params[nparams].bigr = atof(words[13]);
+ params[nparams].bigd = atof(words[14]);
+ params[nparams].lam1 = atof(words[15]);
+ params[nparams].biga = atof(words[16]);
+
+ // currently only allow m exponent of 1 or 3
+
+ params[nparams].powermint = int(params[nparams].powerm);
+
+ if (params[nparams].c < 0.0 || params[nparams].d < 0.0 ||
+ params[nparams].powern < 0.0 || params[nparams].beta < 0.0 ||
+ params[nparams].lam2 < 0.0 || params[nparams].bigb < 0.0 ||
+ params[nparams].bigr < 0.0 ||params[nparams].bigd < 0.0 ||
+ params[nparams].bigd > params[nparams].bigr ||
+ params[nparams].lam1 < 0.0 || params[nparams].biga < 0.0 ||
+ params[nparams].powerm - params[nparams].powermint != 0.0 ||
+ (params[nparams].powermint != 3 && params[nparams].powermint != 1) ||
+ params[nparams].gamma < 0.0)
+ error->all(FLERR,"Illegal ExTeP parameter");
+
+ nparams++;
+ if (nparams >= pow(atom->ntypes,3)) break;
+ }
+
+ // deallocate words array
+ delete [] words;
+
+ /* F_IJ (3) */
+ // read the spline coefficients
+ params_per_line = 8;
+ // reallocate with new size
+ words = new char*[params_per_line+1];
+
+ // intialize F_corr_data to all zeros
+ for (int iel=0;iel<atom->ntypes;iel++)
+ for (int jel=0;jel<atom->ntypes;jel++)
+ for (int in=0;in<4;in++)
+ for (int jn=0;jn<4;jn++)
+ for (int ivar=0;ivar<3;ivar++)
+ F_corr_data[iel][jel][in][jn][ivar]=0;
+
+ // loop until EOF
+ while (1) {
+ if (comm->me == 0) {
+ ptr = fgets(line,MAXLINE,fp);
+ //fputs(line,stdout);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+ // strip comment, skip line if blank
+
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ if (nwords == 0) continue;
+
+ if (nwords != params_per_line)
+ error->all(FLERR,"Incorrect format in ExTeP potential file");
+
+ // words = ptrs to all words in line
+
+ nwords = 0;
+ words[nwords++] = strtok(line," \t\n\r\f");
+ while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+ // ielement,jelement = 1st args
+ // if all 3 args are in element list, then parse this line
+ // else skip to next line
+ // these lines set ielement and jelement to the
+ // integers matching the strings from the input
+
+ for (ielement = 0; ielement < nelements; ielement++)
+ if (strcmp(words[0],elements[ielement]) == 0) break;
+ if (ielement == nelements) continue;
+ for (jelement = 0; jelement < nelements; jelement++)
+ if (strcmp(words[1],elements[jelement]) == 0) break;
+ if (jelement == nelements) continue;
+
+ int Ni = atoi(words[2]);
+ int Nj = atoi(words[3]);
+ double spline_val = atof(words[4]);
+ double spline_derx = atof(words[5]);
+ double spline_dery = atof(words[6]);
+
+ // Set value for all pairs of ielement,jelement (any kelement)
+ for (int iparam = 0; iparam < nparams; iparam++) {
+ if ( ielement == params[iparam].ielement
+ && jelement == params[iparam].jelement) {
+ F_corr_data[ielement][jelement][Ni][Nj][0] = spline_val;
+ F_corr_data[ielement][jelement][Ni][Nj][1] = spline_derx;
+ F_corr_data[ielement][jelement][Ni][Nj][2] = spline_dery;
+
+ F_corr_data[jelement][ielement][Nj][Ni][0] = spline_val;
+ F_corr_data[jelement][ielement][Nj][Ni][1] = spline_dery;
+ F_corr_data[jelement][ielement][Nj][Ni][2] = spline_derx;
+ }
+ }
+ }
+
+ delete [] words;
+ /* END F_IJ (3) */
+
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::setup()
+{
+ int i,j,k,m,n;
+
+ // set elem2param for all element triplet combinations
+ // must be a single exact match to lines read from file
+ // do not allow for ACB in place of ABC
+
+ memory->destroy(elem2param);
+ memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+
+ for (i = 0; i < nelements; i++)
+ for (j = 0; j < nelements; j++)
+ for (k = 0; k < nelements; k++) {
+ n = -1;
+ for (m = 0; m < nparams; m++) {
+ if (i == params[m].ielement && j == params[m].jelement &&
+ k == params[m].kelement) {
+ if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+ n = m;
+ }
+ }
+ if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+ elem2param[i][j][k] = n;
+ }
+
+ // compute parameter values derived from inputs
+
+ for (m = 0; m < nparams; m++) {
+ params[m].cut = params[m].bigr + params[m].bigd;
+ params[m].cutsq = params[m].cut*params[m].cut;
+
+ params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern);
+ params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern);
+ params[m].c3 = 1.0/params[m].c2;
+ params[m].c4 = 1.0/params[m].c1;
+ }
+
+ // set cutmax to max of all params
+
+ cutmax = 0.0;
+ for (m = 0; m < nparams; m++)
+ if (params[m].cut > cutmax) cutmax = params[m].cut;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::repulsive(Param *param, double rsq, double &fforce,
+ int eflag, double &eng)
+{
+ double r,tmp_fc,tmp_fc_d,tmp_exp;
+
+ r = sqrt(rsq);
+ tmp_fc = ters_fc(r,param);
+ tmp_fc_d = ters_fc_d(r,param);
+ tmp_exp = exp(-param->lam1 * r);
+ fforce = -param->biga * tmp_exp * (tmp_fc_d - tmp_fc*param->lam1) / r;
+ if (eflag) eng = tmp_fc * param->biga * tmp_exp;
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::zeta(Param *param, double rij, double rik,
+ double *delrij, double *delrik)
+{
+ double costheta,arg,ex_delr;
+
+ costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] +
+ delrij[2]*delrik[2]) / (rij*rik);
+
+ if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0);
+ else arg = param->lam3 * (rij-rik);
+
+ if (arg > 69.0776) ex_delr = 1.e30;
+ else if (arg < -69.0776) ex_delr = 0.0;
+ else ex_delr = exp(arg);
+
+ return ters_fc(rik,param) * ters_gijk(costheta,param) * ex_delr;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::force_zeta(Param *param, double r, double zeta_ij,
+ double &fforce, double &prefactor,
+ int eflag, double &eng)
+{
+ double fa,fa_d,bij;
+
+ fa = ters_fa(r,param);
+ fa_d = ters_fa_d(r,param);
+ bij = ters_bij(zeta_ij,param);
+ fforce = 0.5*bij*fa_d / r;
+ prefactor = -0.5*fa * ( ters_bij_d(zeta_ij,param) );
+ if (eflag) eng = 0.5*bij*fa;
+}
+
+/* ----------------------------------------------------------------------
+ attractive term
+ use param_ij cutoff for rij test
+ use param_ijk cutoff for rik test
+------------------------------------------------------------------------- */
+
+void PairExTeP::attractive(Param *param, double prefactor,
+ double rsqij, double rsqik,
+ double *delrij, double *delrik,
+ double *fi, double *fj, double *fk)
+{
+ double rij_hat[3],rik_hat[3];
+ double rij,rijinv,rik,rikinv;
+
+ rij = sqrt(rsqij);
+ rijinv = 1.0/rij;
+ vec3_scale(rijinv,delrij,rij_hat);
+
+ rik = sqrt(rsqik);
+ rikinv = 1.0/rik;
+ vec3_scale(rikinv,delrik,rik_hat);
+
+ ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,fi,fj,fk,param);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_fc(double r, Param *param)
+{
+ double ters_R = param->bigr;
+ double ters_D = param->bigd;
+
+ if (r < ters_R-ters_D) return 1.0;
+ if (r > ters_R+ters_D) return 0.0;
+ return 0.5*(1.0 - sin(MY_PI2*(r - ters_R)/ters_D));
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_fc_d(double r, Param *param)
+{
+ double ters_R = param->bigr;
+ double ters_D = param->bigd;
+
+ if (r < ters_R-ters_D) return 0.0;
+ if (r > ters_R+ters_D) return 0.0;
+ return -(MY_PI4/ters_D) * cos(MY_PI2*(r - ters_R)/ters_D);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_fa(double r, Param *param)
+{
+ if (r > param->bigr + param->bigd) return 0.0;
+ return -param->bigb * exp(-param->lam2 * r) * ters_fc(r,param);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_fa_d(double r, Param *param)
+{
+ if (r > param->bigr + param->bigd) return 0.0;
+ return param->bigb * exp(-param->lam2 * r) *
+ (param->lam2 * ters_fc(r,param) - ters_fc_d(r,param));
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_bij(double zeta, Param *param)
+{
+ double tmp = param->beta * zeta;
+ if (tmp > param->c1) return 1.0/sqrt(tmp);
+ if (tmp > param->c2)
+ return (1.0 - pow(tmp,-param->powern) / (2.0*param->powern))/sqrt(tmp);
+ if (tmp < param->c4) return 1.0;
+ if (tmp < param->c3)
+ return 1.0 - pow(tmp,param->powern)/(2.0*param->powern);
+ return pow(1.0 + pow(tmp,param->powern), -1.0/(2.0*param->powern));
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairExTeP::ters_bij_d(double zeta, Param *param)
+{
+ double tmp = param->beta * zeta;
+ if (tmp > param->c1) return param->beta * -0.5*pow(tmp,-1.5);
+ if (tmp > param->c2)
+ return param->beta * (-0.5*pow(tmp,-1.5) *
+ (1.0 - 0.5*(1.0 + 1.0/(2.0*param->powern)) *
+ pow(tmp,-param->powern)));
+ if (tmp < param->c4) return 0.0;
+ if (tmp < param->c3)
+ return -0.5*param->beta * pow(tmp,param->powern-1.0);
+
+ double tmp_n = pow(tmp,param->powern);
+ return -0.5 * pow(1.0+tmp_n, -1.0-(1.0/(2.0*param->powern)))*tmp_n / zeta;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::ters_zetaterm_d(double prefactor,
+ double *rij_hat, double rij,
+ double *rik_hat, double rik,
+ double *dri, double *drj, double *drk,
+ Param *param)
+{
+ double gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
+ double dcosdri[3],dcosdrj[3],dcosdrk[3];
+
+ fc = ters_fc(rik,param);
+ dfc = ters_fc_d(rik,param);
+ if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0);
+ else tmp = param->lam3 * (rij-rik);
+
+ if (tmp > 69.0776) ex_delr = 1.e30;
+ else if (tmp < -69.0776) ex_delr = 0.0;
+ else ex_delr = exp(tmp);
+
+ if (param->powermint == 3)
+ ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr;
+ else ex_delr_d = param->lam3 * ex_delr;
+
+ cos_theta = vec3_dot(rij_hat,rik_hat);
+ gijk = ters_gijk(cos_theta,param);
+ gijk_d = ters_gijk_d(cos_theta,param);
+ costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
+
+ // compute the derivative wrt Ri
+ // dri = -dfc*gijk*ex_delr*rik_hat;
+ // dri += fc*gijk_d*ex_delr*dcosdri;
+ // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat);
+
+ vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri);
+ vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri);
+ vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri);
+ vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri);
+ vec3_scale(prefactor,dri,dri);
+
+ // compute the derivative wrt Rj
+ // drj = fc*gijk_d*ex_delr*dcosdrj;
+ // drj += fc*gijk*ex_delr_d*rij_hat;
+
+ vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj);
+ vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj);
+ vec3_scale(prefactor,drj,drj);
+
+ // compute the derivative wrt Rk
+ // drk = dfc*gijk*ex_delr*rik_hat;
+ // drk += fc*gijk_d*ex_delr*dcosdrk;
+ // drk += -fc*gijk*ex_delr_d*rik_hat;
+
+ vec3_scale(dfc*gijk*ex_delr,rik_hat,drk);
+ vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk);
+ vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk);
+ vec3_scale(prefactor,drk,drk);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairExTeP::costheta_d(double *rij_hat, double rij,
+ double *rik_hat, double rik,
+ double *dri, double *drj, double *drk)
+{
+ // first element is devative wrt Ri, second wrt Rj, third wrt Rk
+
+ double cos_theta = vec3_dot(rij_hat,rik_hat);
+
+ vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj);
+ vec3_scale(1.0/rij,drj,drj);
+ vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk);
+ vec3_scale(1.0/rik,drk,drk);
+ vec3_add(drj,drk,dri);
+ vec3_scale(-1.0,dri,dri);
+}
+
+
+/* ---------------------------------------------------------------------- */
+
+/* F_IJ (4) */
+// initialize spline for F_corr (based on PairLCBOP::F_conj)
+
+void PairExTeP::spline_init() {
+ for ( size_t iel=0; iel<atom->ntypes; iel++) {
+ for ( size_t jel=0; jel<atom->ntypes; jel++) {
+ for ( size_t N_ij=0; N_ij<4; N_ij++ ) {
+ for ( size_t N_ji=0; N_ji<4; N_ji++ ) {
+ TF_corr_param &f = F_corr_param[iel][jel][N_ij][N_ji];
+
+ // corner points for each spline function
+ f.f_00 = F_corr_data[iel][jel][N_ij ][N_ji ][0];
+ f.f_01 = F_corr_data[iel][jel][N_ij ][N_ji+1][0];
+ f.f_10 = F_corr_data[iel][jel][N_ij+1][N_ji ][0];
+ f.f_11 = F_corr_data[iel][jel][N_ij+1][N_ji+1][0];
+
+ // compute f tilde according to [Los & Fasolino, PRB 68, 024107 2003]
+ f.f_x_00 = F_corr_data[iel][jel][N_ij ][N_ji ][1] - f.f_10 + f.f_00;
+ f.f_x_01 = F_corr_data[iel][jel][N_ij ][N_ji+1][1] - f.f_11 + f.f_01;
+ f.f_x_10 = -(F_corr_data[iel][jel][N_ij+1][N_ji ][1] - f.f_10 + f.f_00);
+ f.f_x_11 = -(F_corr_data[iel][jel][N_ij+1][N_ji+1][1] - f.f_11 + f.f_01);
+
+ f.f_y_00 = F_corr_data[iel][jel][N_ij ][N_ji ][2] - f.f_01 + f.f_00;
+ f.f_y_01 = -(F_corr_data[iel][jel][N_ij ][N_ji+1][2] - f.f_01 + f.f_00);
+ f.f_y_10 = F_corr_data[iel][jel][N_ij+1][N_ji ][2] - f.f_11 + f.f_10;
+ f.f_y_11 = -(F_corr_data[iel][jel][N_ij+1][N_ji+1][2] - f.f_11 + f.f_10);
+ }
+ }
+ }
+ }
+}
+
+double PairExTeP::envelop_function(double x, double y, double *func_der) {
+ double fx,fy,fxy,dfx,dfxydx;
+ double del, delsq;
+
+ fxy = 1.0;
+ dfxydx = 0.0;
+
+ if (x <= 3.0) {
+ fx = 1.0;
+ dfx = 0.0;
+ if (x < 1.0 && y < 1.0) {
+ double gx=(1.0-x);
+ double gy=(1.0-y);
+ double gxsq=gx*gx;
+ double gysq=gy*gy;
+ fxy = 1.0 - gxsq*gysq;
+ dfxydx = 2.0*gx*gysq;
+ }
+ } else if (x < 4.0) {
+ del = 4.0-x;
+ delsq = del*del;
+ fx = (3.0-2.0*del)*delsq;
+ dfx = - 6.0*del*(1.0-del);
+ } else {
+ fx = 0.0;
+ dfx = 0.0;
+ }
+ if (y <= 3.0) {
+ fy = 1.0;
+ } else if (y < 4.0) {
+ del = 4.0-y;
+ delsq = del*del;
+ fy = (3.0-2.0*del)*delsq;
+ } else {
+ fy = 0.0;
+ }
+
+ double func_val = fxy*fx*fy;
+ *func_der = dfxydx*fx*fy+fxy*dfx*fy;
+
+ return func_val;
+}
+
+double PairExTeP::F_corr(int iel, int jel, double Ndij, double Ndji, double *dFN_x, double *dFN_y ) {
+
+ // compute F_XY
+
+ size_t Ndij_int = static_cast<size_t>( floor( Ndij ) );
+ size_t Ndji_int = static_cast<size_t>( floor( Ndji ) );
+ double x = Ndij - Ndij_int;
+ double y = Ndji - Ndji_int;
+ TF_corr_param &f = F_corr_param[iel][jel][Ndij_int][Ndji_int];
+ double F = 0;
+ double dF_dx = 0, dF_dy = 0;
+ double l, r;
+ if (Ndij_int < 4 && Ndji_int < 4) {
+ l = (1-y)* (1-x);
+ r = ( f.f_00 + x*x* f.f_x_10 + y*y* f.f_y_01 );
+ F += l*r;
+ dF_dx += -(1-y)*r +l*2*x* f.f_x_10;
+ dF_dy += -(1-x)*r +l*2*y* f.f_y_01;
+ l = (1-y)*x;
+ r = ( f.f_10 + (1-x)*(1-x)*f.f_x_00 + y* y* f.f_y_11 );
+ F += l*r;
+ dF_dx += (1-y)*r -l*2*(1-x)*f.f_x_00;
+ dF_dy += -x*r +l*2*y* f.f_y_11;
+ l = y* (1-x);
+ r = ( f.f_01 + x*x* f.f_x_11 + (1-y)*(1-y)*f.f_y_00 );
+ F += l*r;
+ dF_dx += -y*r +l*2*x* f.f_x_11;
+ dF_dy += (1-x)*r -l*2*(1-y)*f.f_y_00;
+ l = y* x;
+ r = ( f.f_11 + (1-x)*(1-x)*f.f_x_01 + (1-y)*(1-y)*f.f_y_10 );
+ F += l*r;
+ dF_dx += y*r -l*2*(1-x)*f.f_x_01;
+ dF_dy += x*r -l*2*(1-y)*f.f_y_10;
+ }
+ double result = F;
+ *dFN_x = dF_dx;
+ *dFN_y = dF_dy;
+
+ return result;
+}
+/* F_IJ (4) */
diff --git a/src/USER-MISC/pair_extep.h b/src/USER-MISC/pair_extep.h
new file mode 100644
index 0000000000000000000000000000000000000000..bad433455ed58e75c71fb92ff1c3bdbc1b5cc0fb
--- /dev/null
+++ b/src/USER-MISC/pair_extep.h
@@ -0,0 +1,225 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ Copyright (2003) Sandia Corporation. Under the terms of Contract
+ DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+ certain rights in this software. This software is distributed under
+ the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(extep,PairExTeP)
+
+#else
+
+#ifndef LMP_PAIR_EXTEP_H
+#define LMP_PAIR_EXTEP_H
+
+#include "pair.h"
+#include "my_page.h"
+
+#define MAXTYPES 8
+#define NSPLINE 5
+
+namespace LAMMPS_NS {
+
+class PairExTeP : public Pair {
+ public:
+ PairExTeP(class LAMMPS *);
+ virtual ~PairExTeP();
+ virtual void compute(int, int);
+ void settings(int, char **);
+ void coeff(int, char **);
+ void init_style();
+ double init_one(int, int);
+
+ protected:
+ struct Param {
+ double lam1,lam2,lam3;
+ double c,d,h;
+ double gamma,powerm;
+ double powern,beta;
+ double biga,bigb,bigd,bigr;
+ double cut,cutsq;
+ double c1,c2,c3,c4;
+ int ielement,jelement,kelement;
+ int powermint;
+ double Z_i,Z_j; // added for ExTePZBL
+ double ZBLcut,ZBLexpscale;
+ double c5,ca1,ca4; // added for ExTePMOD
+ double powern_del;
+ };
+
+ Param *params; // parameter set for an I-J-K interaction
+ char **elements; // names of unique elements
+ int ***elem2param; // mapping from element triplets to parameters
+ int *map; // mapping from atom types to elements
+ double cutmax; // max cutoff for all elements
+ int nelements; // # of unique elements
+ int nparams; // # of stored parameter sets
+ int maxparam; // max # of parameter sets
+
+ int maxlocal; // size of numneigh, firstneigh arrays
+ int maxpage; // # of pages currently allocated
+ int pgsize; // size of neighbor page
+ int oneatom; // max # of neighbors for one atom
+ MyPage<int> *ipage; // neighbor list pages
+ int *SR_numneigh; // # of pair neighbors for each atom
+ int **SR_firstneigh; // ptr to 1st neighbor of each atom
+
+ double *Nt, *Nd; // sum of cutoff fns ( f_C ) with SR neighs
+
+ void allocate();
+ void spline_init();
+ virtual void read_file(char *);
+ virtual void setup();
+ virtual void repulsive(Param *, double, double &, int, double &);
+ virtual double zeta(Param *, double, double, double *, double *);
+ virtual void force_zeta(Param *, double, double, double &,
+ double &, int, double &);
+ void attractive(Param *, double, double, double, double *, double *,
+ double *, double *, double *);
+
+ virtual double ters_fc(double, Param *);
+ virtual double ters_fc_d(double, Param *);
+ virtual double ters_fa(double, Param *);
+ virtual double ters_fa_d(double, Param *);
+ virtual double ters_bij(double, Param *);
+ virtual double ters_bij_d(double, Param *);
+
+ virtual void ters_zetaterm_d(double, double *, double, double *, double,
+ double *, double *, double *, Param *);
+ void costheta_d(double *, double, double *, double,
+ double *, double *, double *);
+
+ // inlined functions for efficiency
+
+ inline double ters_gijk(const double costheta,
+ const Param * const param) const {
+ const double ters_c = param->c * param->c;
+ const double ters_d = param->d * param->d;
+ const double hcth = param->h - costheta;
+
+ return param->gamma*(1.0 + ters_c/ters_d - ters_c / (ters_d + hcth*hcth));
+ }
+
+ inline double ters_gijk_d(const double costheta,
+ const Param * const param) const {
+ const double ters_c = param->c * param->c;
+ const double ters_d = param->d * param->d;
+ const double hcth = param->h - costheta;
+ const double numerator = -2.0 * ters_c * hcth;
+ const double denominator = 1.0/(ters_d + hcth*hcth);
+ return param->gamma*numerator*denominator*denominator;
+ }
+
+ inline double vec3_dot(const double x[3], const double y[3]) const {
+ return x[0]*y[0] + x[1]*y[1] + x[2]*y[2];
+ }
+
+ inline void vec3_add(const double x[3], const double y[3],
+ double * const z) const {
+ z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2];
+ }
+
+ inline void vec3_scale(const double k, const double x[3],
+ double y[3]) const {
+ y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2];
+ }
+
+ inline void vec3_scaleadd(const double k, const double x[3],
+ const double y[3], double * const z) const {
+ z[0] = k*x[0]+y[0];
+ z[1] = k*x[1]+y[1];
+ z[2] = k*x[2]+y[2];
+ }
+
+ // splines parameters
+ // F[Ni=0-1, 1-2, 2-3,
+ // Nj=...,
+ struct TF_corr_param {
+ double
+ f_00,
+ f_01,
+ f_10,
+ f_11,
+ f_x_00,
+ f_x_01,
+ f_x_10,
+ f_x_11,
+ f_y_00,
+ f_y_01,
+ f_y_10,
+ f_y_11;
+ } F_corr_param[MAXTYPES][MAXTYPES][NSPLINE][NSPLINE];
+
+ double F_corr_data[MAXTYPES][MAXTYPES][NSPLINE][NSPLINE][3];
+
+ double F_corr( int, int, double, double, double*, double* );
+ void SR_neigh();
+
+ double envelop_function(double, double, double*);
+
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory. Check the input script syntax and compare to the
+documentation for the command. You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Pair style ExTeP requires atom IDs
+
+This is a requirement to use the ExTeP potential.
+
+E: Pair style ExTeP requires newton pair on
+
+See the newton command. This is a restriction to use the ExTeP
+potential.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+E: Cannot open ExTeP potential file %s
+
+The specified potential file cannot be opened. Check that the path
+and name are correct.
+
+E: Incorrect format in ExTeP potential file
+
+Incorrect number of words per line in the potential file.
+
+E: Illegal ExTeP parameter
+
+One or more of the coefficients defined in the potential file is
+invalid.
+
+E: Potential file has duplicate entry
+
+The potential file for a SW or ExTeP potential has more than
+one entry for the same 3 ordered elements.
+
+E: Potential file is missing an entry
+
+The potential file for a SW or ExTeP potential does not have a
+needed entry.
+
+*/
diff --git a/src/USER-NETCDF/dump_netcdf.cpp b/src/USER-NETCDF/dump_netcdf.cpp
index af9f94a728f8b61f43e08480f7b80dc33353d54d..a88d74434bf95829ec9d318f696bc60588e07421 100644
--- a/src/USER-NETCDF/dump_netcdf.cpp
+++ b/src/USER-NETCDF/dump_netcdf.cpp
@@ -43,7 +43,8 @@
using namespace LAMMPS_NS;
using namespace MathConst;
-enum{INT,FLOAT,BIGINT}; // same as in thermo.cpp
+enum{THERMO_INT,THERMO_FLOAT,THERMO_BIGINT}; // same as in thermo.cpp
+enum{DUMP_INT,DUMP_DOUBLE,DUMP_STRING,DUMP_BIGINT}; // same as in DumpCFG
const char NC_FRAME_STR[] = "frame";
const char NC_SPATIAL_STR[] = "spatial";
@@ -121,10 +122,6 @@ DumpNetCDF::DumpNetCDF(LAMMPS *lmp, int narg, char **arg) :
ndims = 3;
strcpy(mangled, "velocities");
}
- // extensions to the AMBER specification
- else if (!strcmp(mangled, "type")) {
- strcpy(mangled, "atom_types");
- }
else if (!strcmp(mangled, "xs") || !strcmp(mangled, "ys") ||
!strcmp(mangled, "zs")) {
idim = mangled[0] - 'x';
@@ -325,18 +322,6 @@ void DumpNetCDF::openfile()
// variables specified in the input file
for (int i = 0; i < n_perat; i++) {
- nc_type xtype;
-
- // Type mangling
- if (vtype[perat[i].field[0]] == INT) {
- xtype = NC_INT;
- } else {
- if (double_precision)
- xtype = NC_DOUBLE;
- else
- xtype = NC_FLOAT;
- }
-
NCERRX( nc_inq_varid(ncid, perat[i].name, &perat[i].var),
perat[i].name );
}
@@ -421,10 +406,11 @@ void DumpNetCDF::openfile()
nc_type xtype;
// Type mangling
- if (vtype[perat[i].field[0]] == INT) {
+ if (vtype[perat[i].field[0]] == DUMP_INT) {
xtype = NC_INT;
- }
- else {
+ } else if (vtype[perat[i].field[0]] == DUMP_BIGINT) {
+ xtype = NC_INT64;
+ } else {
if (double_precision)
xtype = NC_DOUBLE;
else
@@ -488,17 +474,22 @@ void DumpNetCDF::openfile()
if (thermo) {
Thermo *th = output->thermo;
for (int i = 0; i < th->nfield; i++) {
- if (th->vtype[i] == FLOAT) {
+ if (th->vtype[i] == THERMO_FLOAT) {
NCERRX( nc_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims,
&thermovar[i]), th->keyword[i] );
}
- else if (th->vtype[i] == INT) {
+ else if (th->vtype[i] == THERMO_INT) {
NCERRX( nc_def_var(ncid, th->keyword[i], NC_INT, 1, dims,
&thermovar[i]), th->keyword[i] );
}
- else if (th->vtype[i] == BIGINT) {
+ else if (th->vtype[i] == THERMO_BIGINT) {
+#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
+ NCERRX( nc_def_var(ncid, th->keyword[i], NC_INT64, 1, dims,
+ &thermovar[i]), th->keyword[i] );
+#else
NCERRX( nc_def_var(ncid, th->keyword[i], NC_LONG, 1, dims,
&thermovar[i]), th->keyword[i] );
+#endif
}
}
}
@@ -606,6 +597,7 @@ void DumpNetCDF::openfile()
count[1] = 5;
NCERR( nc_put_vara_text(ncid, cell_angular_var, index, count, "gamma") );
+ append_flag = 1;
framei = 1;
}
}
@@ -651,6 +643,52 @@ int nc_put_var1_bigint<long long>(int ncid, int varid, const size_t index[],
return nc_put_var1_longlong(ncid, varid, index, tp);
}
+template <typename T>
+int nc_put_vara_bigint(int ncid, int varid, const size_t start[],
+ const size_t count[], const T* tp)
+{
+ return nc_put_vara_int(ncid, varid, start, count, tp);
+}
+
+template <>
+int nc_put_vara_bigint<long>(int ncid, int varid, const size_t start[],
+ const size_t count[], const long* tp)
+{
+ return nc_put_vara_long(ncid, varid, start, count, tp);
+}
+
+template <>
+int nc_put_vara_bigint<long long>(int ncid, int varid, const size_t start[],
+ const size_t count[], const long long* tp)
+{
+ return nc_put_vara_longlong(ncid, varid, start, count, tp);
+}
+
+template <typename T>
+int nc_put_vars_bigint(int ncid, int varid, const size_t start[],
+ const size_t count[], const ptrdiff_t stride[],
+ const T* tp)
+{
+ return nc_put_vars_int(ncid, varid, start, count, stride, tp);
+}
+
+template <>
+int nc_put_vars_bigint<long>(int ncid, int varid, const size_t start[],
+ const size_t count[], const ptrdiff_t stride[],
+ const long* tp)
+{
+ return nc_put_vars_long(ncid, varid, start, count, stride, tp);
+}
+
+template <>
+int nc_put_vars_bigint<long long>(int ncid, int varid, const size_t start[],
+ const size_t count[],
+ const ptrdiff_t stride[],
+ const long long* tp)
+{
+ return nc_put_vars_longlong(ncid, varid, start, count, stride, tp);
+}
+
void DumpNetCDF::write()
{
// open file
@@ -672,16 +710,16 @@ void DumpNetCDF::write()
for (int i = 0; i < th->nfield; i++) {
th->call_vfunc(i);
if (filewriter) {
- if (th->vtype[i] == FLOAT) {
+ if (th->vtype[i] == THERMO_FLOAT) {
NCERRX( nc_put_var1_double(ncid, thermovar[i], start,
&th->dvalue),
th->keyword[i] );
}
- else if (th->vtype[i] == INT) {
+ else if (th->vtype[i] == THERMO_INT) {
NCERRX( nc_put_var1_int(ncid, thermovar[i], start, &th->ivalue),
th->keyword[i] );
}
- else if (th->vtype[i] == BIGINT) {
+ else if (th->vtype[i] == THERMO_BIGINT) {
NCERRX( nc_put_var1_bigint(ncid, thermovar[i], start, &th->bivalue),
th->keyword[i] );
}
@@ -782,16 +820,16 @@ void DumpNetCDF::write_data(int n, double *mybuf)
if (!int_buffer) {
n_buffer = n;
- int_buffer = (int *)
- memory->smalloc(n*sizeof(int),"dump::int_buffer");
+ int_buffer = (bigint *)
+ memory->smalloc(n*sizeof(bigint),"dump::int_buffer");
double_buffer = (double *)
memory->smalloc(n*sizeof(double),"dump::double_buffer");
}
if (n > n_buffer) {
n_buffer = n;
- int_buffer = (int *)
- memory->srealloc(int_buffer, n*sizeof(int),"dump::int_buffer");
+ int_buffer = (bigint *)
+ memory->srealloc(int_buffer, n*sizeof(bigint),"dump::int_buffer");
double_buffer = (double *)
memory->srealloc(double_buffer, n*sizeof(double),"dump::double_buffer");
}
@@ -811,7 +849,7 @@ void DumpNetCDF::write_data(int n, double *mybuf)
for (int i = 0; i < n_perat; i++) {
int iaux = perat[i].field[0];
- if (vtype[iaux] == INT) {
+ if (vtype[iaux] == DUMP_INT || vtype[iaux] == DUMP_BIGINT) {
// integers
if (perat[i].dims > 1) {
@@ -819,41 +857,55 @@ void DumpNetCDF::write_data(int n, double *mybuf)
iaux = perat[i].field[idim];
if (iaux >= 0) {
- for (int j = 0; j < n; j++, iaux+=size_one) {
- int_buffer[j] = mybuf[iaux];
+ if (vtype[iaux] == DUMP_INT) {
+ for (int j = 0; j < n; j++, iaux+=size_one) {
+ int_buffer[j] = static_cast<int>(mybuf[iaux]);
+ }
+ }
+ else { // DUMP_BIGINT
+ for (int j = 0; j < n; j++, iaux+=size_one) {
+ int_buffer[j] = static_cast<bigint>(mybuf[iaux]);
+ }
}
start[2] = idim;
if (perat[i].constant) {
if (perat[i].ndumped < ntotalgr) {
- NCERR( nc_put_vars_int(ncid, perat[i].var,
- start+1, count+1, stride+1,
- int_buffer) );
+ NCERR( nc_put_vars_bigint(ncid, perat[i].var,
+ start+1, count+1, stride+1,
+ int_buffer) );
perat[i].ndumped += n;
}
}
else
- NCERR( nc_put_vars_int(ncid, perat[i].var, start, count, stride,
- int_buffer) );
+ NCERR( nc_put_vars_bigint(ncid, perat[i].var, start, count, stride,
+ int_buffer) );
}
}
}
else {
- for (int j = 0; j < n; j++, iaux+=size_one) {
- int_buffer[j] = mybuf[iaux];
+ if (vtype[iaux] == DUMP_INT) {
+ for (int j = 0; j < n; j++, iaux+=size_one) {
+ int_buffer[j] = static_cast<int>(mybuf[iaux]);
+ }
+ }
+ else { // DUMP_BIGINT
+ for (int j = 0; j < n; j++, iaux+=size_one) {
+ int_buffer[j] = static_cast<bigint>(mybuf[iaux]);
+ }
}
if (perat[i].constant) {
if (perat[i].ndumped < ntotalgr) {
- NCERR( nc_put_vara_int(ncid, perat[i].var, start+1, count+1,
- int_buffer) );
+ NCERR( nc_put_vara_bigint(ncid, perat[i].var, start+1, count+1,
+ int_buffer) );
perat[i].ndumped += n;
}
}
else
- NCERR( nc_put_vara_int(ncid, perat[i].var, start, count,
- int_buffer) );
+ NCERR( nc_put_vara_bigint(ncid, perat[i].var, start, count,
+ int_buffer) );
}
}
else {
diff --git a/src/USER-NETCDF/dump_netcdf.h b/src/USER-NETCDF/dump_netcdf.h
index 25d64efade446861f152cc27f60728e7a15eb781..f97fd58409fa952ebe44e0bcb97ccd776227d619 100644
--- a/src/USER-NETCDF/dump_netcdf.h
+++ b/src/USER-NETCDF/dump_netcdf.h
@@ -66,7 +66,7 @@ class DumpNetCDF : public DumpCustom {
bool thermo; // write thermo output to netcdf file
bigint n_buffer; // size of buffer
- int *int_buffer; // buffer for passing data to netcdf
+ bigint *int_buffer; // buffer for passing data to netcdf
double *double_buffer; // buffer for passing data to netcdf
int ncid;
diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.cpp b/src/USER-NETCDF/dump_netcdf_mpiio.cpp
index 890029371e53fea15213fbc5178c50602e0eaad5..5e5be1c7aaa2c9c7979e022d11b79914b337da64 100644
--- a/src/USER-NETCDF/dump_netcdf_mpiio.cpp
+++ b/src/USER-NETCDF/dump_netcdf_mpiio.cpp
@@ -43,7 +43,8 @@
using namespace LAMMPS_NS;
using namespace MathConst;
-enum{INT,FLOAT,BIGINT}; // same as in thermo.cpp
+enum{THERMO_INT,THERMO_FLOAT,THERMO_BIGINT}; // same as in thermo.cpp
+enum{DUMP_INT,DUMP_DOUBLE,DUMP_STRING,DUMP_BIGINT}; // same as in DumpCFG
const char NC_FRAME_STR[] = "frame";
const char NC_SPATIAL_STR[] = "spatial";
@@ -321,19 +322,6 @@ void DumpNetCDFMPIIO::openfile()
// variables specified in the input file
for (int i = 0; i < n_perat; i++) {
- nc_type xtype;
-
- // Type mangling
- if (vtype[perat[i].field[0]] == INT) {
- xtype = NC_INT;
- }
- else {
- if (double_precision)
- xtype = NC_DOUBLE;
- else
- xtype = NC_FLOAT;
- }
-
NCERRX( ncmpi_inq_varid(ncid, perat[i].name, &perat[i].var),
perat[i].name );
}
@@ -417,10 +405,11 @@ void DumpNetCDFMPIIO::openfile()
nc_type xtype;
// Type mangling
- if (vtype[perat[i].field[0]] == INT) {
+ if (vtype[perat[i].field[0]] == DUMP_INT) {
xtype = NC_INT;
- }
- else {
+ } else if (vtype[perat[i].field[0]] == DUMP_BIGINT) {
+ xtype = NC_INT64;
+ } else {
if (double_precision)
xtype = NC_DOUBLE;
else
@@ -456,17 +445,22 @@ void DumpNetCDFMPIIO::openfile()
if (thermo) {
Thermo *th = output->thermo;
for (int i = 0; i < th->nfield; i++) {
- if (th->vtype[i] == FLOAT) {
+ if (th->vtype[i] == THERMO_FLOAT) {
NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_DOUBLE, 1, dims,
&thermovar[i]), th->keyword[i] );
}
- else if (th->vtype[i] == INT) {
+ else if (th->vtype[i] == THERMO_INT) {
NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_INT, 1, dims,
&thermovar[i]), th->keyword[i] );
}
- else if (th->vtype[i] == BIGINT) {
+ else if (th->vtype[i] == THERMO_BIGINT) {
+#if defined(LAMMPS_SMALLBIG) || defined(LAMMPS_BIGBIG)
+ NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_INT64, 1, dims,
+ &thermovar[i]), th->keyword[i] );
+#else
NCERRX( ncmpi_def_var(ncid, th->keyword[i], NC_LONG, 1, dims,
&thermovar[i]), th->keyword[i] );
+#endif
}
}
}
@@ -583,6 +577,7 @@ void DumpNetCDFMPIIO::openfile()
NCERR( ncmpi_end_indep_data(ncid) );
+ append_flag = 1;
framei = 1;
}
}
@@ -609,25 +604,77 @@ void DumpNetCDFMPIIO::closefile()
template <typename T>
int ncmpi_put_var1_bigint(int ncid, int varid, const MPI_Offset index[],
- const T* tp)
+ const T* tp)
{
return ncmpi_put_var1_int(ncid, varid, index, tp);
}
template <>
int ncmpi_put_var1_bigint<long>(int ncid, int varid, const MPI_Offset index[],
- const long* tp)
+ const long* tp)
{
return ncmpi_put_var1_long(ncid, varid, index, tp);
}
template <>
-int ncmpi_put_var1_bigint<long long>(int ncid, int varid, const MPI_Offset index[],
- const long long* tp)
+int ncmpi_put_var1_bigint<long long>(int ncid, int varid,
+ const MPI_Offset index[],
+ const long long* tp)
{
return ncmpi_put_var1_longlong(ncid, varid, index, tp);
}
+template <typename T>
+int ncmpi_put_vara_bigint_all(int ncid, int varid, const MPI_Offset start[],
+ const MPI_Offset count[], const T* tp)
+{
+ return ncmpi_put_vara_int_all(ncid, varid, start, count, tp);
+}
+
+template <>
+int ncmpi_put_vara_bigint_all<long>(int ncid, int varid,
+ const MPI_Offset start[],
+ const MPI_Offset count[], const long* tp)
+{
+ return ncmpi_put_vara_long_all(ncid, varid, start, count, tp);
+}
+
+template <>
+int ncmpi_put_vara_bigint_all<long long>(int ncid, int varid,
+ const MPI_Offset start[],
+ const MPI_Offset count[],
+ const long long* tp)
+{
+ return ncmpi_put_vara_longlong_all(ncid, varid, start, count, tp);
+}
+
+template <typename T>
+int ncmpi_put_vars_bigint_all(int ncid, int varid, const MPI_Offset start[],
+ const MPI_Offset count[],
+ const MPI_Offset stride[], const T* tp)
+{
+ return ncmpi_put_vars_int_all(ncid, varid, start, count, stride, tp);
+}
+
+template <>
+int ncmpi_put_vars_bigint_all<long>(int ncid, int varid,
+ const MPI_Offset start[],
+ const MPI_Offset count[],
+ const MPI_Offset stride[], const long* tp)
+{
+ return ncmpi_put_vars_long_all(ncid, varid, start, count, stride, tp);
+}
+
+template <>
+int ncmpi_put_vars_bigint_all<long long>(int ncid, int varid,
+ const MPI_Offset start[],
+ const MPI_Offset count[],
+ const MPI_Offset stride[],
+ const long long* tp)
+{
+ return ncmpi_put_vars_longlong_all(ncid, varid, start, count, stride, tp);
+}
+
void DumpNetCDFMPIIO::write()
{
// open file
@@ -651,16 +698,16 @@ void DumpNetCDFMPIIO::write()
for (int i = 0; i < th->nfield; i++) {
th->call_vfunc(i);
if (filewriter) {
- if (th->vtype[i] == FLOAT) {
+ if (th->vtype[i] == THERMO_FLOAT) {
NCERRX( ncmpi_put_var1_double(ncid, thermovar[i], start,
&th->dvalue),
th->keyword[i] );
}
- else if (th->vtype[i] == INT) {
+ else if (th->vtype[i] == THERMO_INT) {
NCERRX( ncmpi_put_var1_int(ncid, thermovar[i], start, &th->ivalue),
th->keyword[i] );
}
- else if (th->vtype[i] == BIGINT) {
+ else if (th->vtype[i] == THERMO_BIGINT) {
NCERRX( ncmpi_put_var1_bigint(ncid, thermovar[i], start, &th->bivalue),
th->keyword[i] );
}
@@ -789,16 +836,16 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf)
if (!int_buffer) {
n_buffer = std::max(1, n);
- int_buffer = (int *)
- memory->smalloc(n_buffer*sizeof(int),"dump::int_buffer");
+ int_buffer = (bigint *)
+ memory->smalloc(n_buffer*sizeof(bigint),"dump::int_buffer");
double_buffer = (double *)
memory->smalloc(n_buffer*sizeof(double),"dump::double_buffer");
}
if (n > n_buffer) {
n_buffer = std::max(1, n);
- int_buffer = (int *)
- memory->srealloc(int_buffer, n_buffer*sizeof(int),"dump::int_buffer");
+ int_buffer = (bigint *)
+ memory->srealloc(int_buffer, n_buffer*sizeof(bigint),"dump::int_buffer");
double_buffer = (double *)
memory->srealloc(double_buffer, n_buffer*sizeof(double),
"dump::double_buffer");
@@ -831,7 +878,7 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf)
error->one(FLERR,errmsg);
}
- if (vtype[iaux] == INT) {
+ if (vtype[iaux] == DUMP_INT || vtype[iaux] == DUMP_BIGINT) {
// integers
if (perat[i].dims > 1) {
@@ -846,13 +893,21 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf)
error->one(FLERR,errmsg);
}
- for (int j = 0; j < n; j++, iaux+=size_one) {
- int_buffer[j] = mybuf[iaux];
+ if (vtype[iaux] == DUMP_INT) {
+ for (int j = 0; j < n; j++, iaux+=size_one) {
+ int_buffer[j] = static_cast<int>(mybuf[iaux]);
+ }
+ }
+ else { // DUMP_BIGINT
+ for (int j = 0; j < n; j++, iaux+=size_one) {
+ int_buffer[j] = static_cast<bigint>(mybuf[iaux]);
+ }
}
start[2] = idim;
- NCERRX( ncmpi_put_vars_int_all(ncid, perat[i].var, start, count,
- stride, int_buffer), perat[i].name );
+ NCERRX( ncmpi_put_vars_bigint_all(ncid, perat[i].var, start, count,
+ stride, int_buffer),
+ perat[i].name );
}
}
}
@@ -861,8 +916,8 @@ void DumpNetCDFMPIIO::write_data(int n, double *mybuf)
int_buffer[j] = mybuf[iaux];
}
- NCERRX( ncmpi_put_vara_int_all(ncid, perat[i].var, start, count,
- int_buffer), perat[i].name );
+ NCERRX( ncmpi_put_vara_bigint_all(ncid, perat[i].var, start, count,
+ int_buffer), perat[i].name );
}
}
else {
diff --git a/src/USER-NETCDF/dump_netcdf_mpiio.h b/src/USER-NETCDF/dump_netcdf_mpiio.h
index 3ca52449a5f2de1b888706c3cfba1f58b247cf53..330fa46c045b8eee761dce3958422f9db41bed1a 100644
--- a/src/USER-NETCDF/dump_netcdf_mpiio.h
+++ b/src/USER-NETCDF/dump_netcdf_mpiio.h
@@ -65,7 +65,7 @@ class DumpNetCDFMPIIO : public DumpCustom {
bool thermo; // write thermo output to netcdf file
bigint n_buffer; // size of buffer
- int *int_buffer; // buffer for passing data to netcdf
+ bigint *int_buffer; // buffer for passing data to netcdf
double *double_buffer; // buffer for passing data to netcdf
int ncid;
diff --git a/src/USER-OMP/fix_neigh_history_omp.cpp b/src/USER-OMP/fix_neigh_history_omp.cpp
index ecc3147ed5d0515dfb13d743531ed28599e11b40..1b212732de66a2928cc9c5dbf2d28bb71e12485b 100644
--- a/src/USER-OMP/fix_neigh_history_omp.cpp
+++ b/src/USER-OMP/fix_neigh_history_omp.cpp
@@ -356,7 +356,7 @@ void FixNeighHistoryOMP::pre_exchange_newton()
#endif
{
maxpartner = MAX(m,maxpartner);
- comm->maxexchange_fix = MAX(comm->maxexchange_fix,4*maxpartner+1);
+ comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
}
}
diff --git a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
index 85c7e44f8c8654d4eb9e7128c93f8a5e964c309c..110b8917cf07366b02aa0eeda1b99daeaffbe99a 100644
--- a/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
+++ b/src/USER-OMP/pair_lj_cut_thole_long_omp.cpp
@@ -29,6 +29,7 @@
#include "math_const.h"
#include "error.h"
#include "suffix.h"
+#include "domain.h"
using namespace LAMMPS_NS;
using namespace MathConst;
diff --git a/src/USER-OMP/reaxc_forces_omp.cpp b/src/USER-OMP/reaxc_forces_omp.cpp
index 6fec7a7e4d614a1c50306d528bce63af8255df13..321d104b00921e9af51f691191fad4402aea0213 100644
--- a/src/USER-OMP/reaxc_forces_omp.cpp
+++ b/src/USER-OMP/reaxc_forces_omp.cpp
@@ -601,44 +601,17 @@ void Compute_ForcesOMP( reax_system *system, control_params *control,
MPI_Comm comm = mpi_data->world;
// Init Forces
-#if defined(LOG_PERFORMANCE)
- double t_start = 0;
- if( system->my_rank == MASTER_NODE )
- t_start = Get_Time( );
-#endif
-
Init_Forces_noQEq_OMP( system, control, data, workspace,
- lists, out_control, comm );
-
-#if defined(LOG_PERFORMANCE)
- //MPI_Barrier( comm );
- if( system->my_rank == MASTER_NODE )
- Update_Timing_Info( &t_start, &(data->timing.init_forces) );
-#endif
+ lists, out_control, comm );
// Bonded Interactions
Compute_Bonded_ForcesOMP( system, control, data, workspace,
lists, out_control, mpi_data->world );
-#if defined(LOG_PERFORMANCE)
- if( system->my_rank == MASTER_NODE )
- Update_Timing_Info( &t_start, &(data->timing.bonded) );
-#endif
-
// Nonbonded Interactions
Compute_NonBonded_ForcesOMP( system, control, data, workspace,
lists, out_control, mpi_data->world );
-#if defined(LOG_PERFORMANCE)
- if( system->my_rank == MASTER_NODE )
- Update_Timing_Info( &t_start, &(data->timing.nonb) );
-#endif
-
// Total Force
Compute_Total_ForceOMP( system, control, data, workspace, lists, mpi_data );
-
-#if defined(LOG_PERFORMANCE)
- if( system->my_rank == MASTER_NODE )
- Update_Timing_Info( &t_start, &(data->timing.bonded) );
-#endif
}
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index 0f4bd49cc855c7e78cc4cd69b3c66b69964b572f..7c135463add0c68cc3a7fb2a036a601bf75c7928 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -697,7 +697,7 @@ int PairReaxC::write_reax_lists()
int itr_i, itr_j, i, j;
int num_nbrs;
int *ilist, *jlist, *numneigh, **firstneigh;
- double d_sqr;
+ double d_sqr, cutoff_sqr;
rvec dvec;
double *dist, **x;
reax_list *far_nbrs;
@@ -712,6 +712,7 @@ int PairReaxC::write_reax_lists()
far_list = far_nbrs->select.far_nbr_list;
num_nbrs = 0;
+ int inum = list->inum;
dist = (double*) calloc( system->N, sizeof(double) );
int numall = list->inum + list->gnum;
@@ -721,12 +722,17 @@ int PairReaxC::write_reax_lists()
jlist = firstneigh[i];
Set_Start_Index( i, num_nbrs, far_nbrs );
+ if (i < inum)
+ cutoff_sqr = control->nonb_cut*control->nonb_cut;
+ else
+ cutoff_sqr = control->bond_cut*control->bond_cut;
+
for( itr_j = 0; itr_j < numneigh[i]; ++itr_j ){
j = jlist[itr_j];
j &= NEIGHMASK;
get_distance( x[j], x[i], &d_sqr, &dvec );
- if( d_sqr <= (control->nonb_cut*control->nonb_cut) ){
+ if( d_sqr <= (cutoff_sqr) ){
dist[j] = sqrt( d_sqr );
set_far_nbr( &far_list[num_nbrs], j, dist[j], dvec );
++num_nbrs;
diff --git a/src/USER-SMD/pair_smd_tlsph.cpp b/src/USER-SMD/pair_smd_tlsph.cpp
index 19005199354629c33d3b5afa1f020fb7a36de76f..d6ddc9c72d4f0a7c0ace6faee3eac27f05b2dd8f 100644
--- a/src/USER-SMD/pair_smd_tlsph.cpp
+++ b/src/USER-SMD/pair_smd_tlsph.cpp
@@ -1066,7 +1066,7 @@ void PairTlsph::coeff(int narg, char **arg) {
Lookup[HEAT_CAPACITY][itype] = force->numeric(FLERR, arg[ioffset + 7]);
Lookup[LAME_LAMBDA][itype] = Lookup[YOUNGS_MODULUS][itype] * Lookup[POISSON_RATIO][itype]
- / ((1.0 + Lookup[POISSON_RATIO][itype] * (1.0 - 2.0 * Lookup[POISSON_RATIO][itype])));
+ / ((1.0 + Lookup[POISSON_RATIO][itype]) * (1.0 - 2.0 * Lookup[POISSON_RATIO][itype]));
Lookup[SHEAR_MODULUS][itype] = Lookup[YOUNGS_MODULUS][itype] / (2.0 * (1.0 + Lookup[POISSON_RATIO][itype]));
Lookup[M_MODULUS][itype] = Lookup[LAME_LAMBDA][itype] + 2.0 * Lookup[SHEAR_MODULUS][itype];
Lookup[SIGNAL_VELOCITY][itype] = sqrt(
diff --git a/src/USER-SMD/smd_material_models.cpp b/src/USER-SMD/smd_material_models.cpp
index 228d1c709a77870ecb752a31580cfa6c571d8ff2..f1288ae5cad31aa8c69b8f9b1df46f6a88e1de5b 100644
--- a/src/USER-SMD/smd_material_models.cpp
+++ b/src/USER-SMD/smd_material_models.cpp
@@ -75,7 +75,7 @@ void ShockEOS(double rho, double rho0, double e, double e0, double c0, double S,
double mu = rho / rho0 - 1.0;
double pH = rho0 * square(c0) * mu * (1.0 + mu) / square(1.0 - (S - 1.0) * mu);
- pFinal = (pH + rho * Gamma * (e - e0));
+ pFinal = (-pH + rho * Gamma * (e - e0));
//printf("shock EOS: rho = %g, rho0 = %g, Gamma=%f, c0=%f, S=%f, e=%f, e0=%f\n", rho, rho0, Gamma, c0, S, e, e0);
//printf("pFinal = %f\n", pFinal);
diff --git a/src/USER-TALLY/compute_force_tally.cpp b/src/USER-TALLY/compute_force_tally.cpp
index 5f29aea5b22cd3b892596ec4f3356e9184a85602..3ec6c188fc385026ce3fd93383fa87e38559b15f 100644
--- a/src/USER-TALLY/compute_force_tally.cpp
+++ b/src/USER-TALLY/compute_force_tally.cpp
@@ -12,6 +12,7 @@
------------------------------------------------------------------------- */
#include <string.h>
+#include <math.h>
#include "compute_force_tally.h"
#include "atom.h"
#include "group.h"
@@ -20,6 +21,7 @@
#include "memory.h"
#include "error.h"
#include "force.h"
+#include "comm.h"
using namespace LAMMPS_NS;
diff --git a/src/USER-TALLY/compute_heat_flux_tally.cpp b/src/USER-TALLY/compute_heat_flux_tally.cpp
index c090050b1540925d3ca76cb3e4f23fcaf7471c4e..43b663b27a580495943b5d4835650ae01811b0cd 100644
--- a/src/USER-TALLY/compute_heat_flux_tally.cpp
+++ b/src/USER-TALLY/compute_heat_flux_tally.cpp
@@ -20,6 +20,7 @@
#include "memory.h"
#include "error.h"
#include "force.h"
+#include "comm.h"
using namespace LAMMPS_NS;
diff --git a/src/USER-TALLY/compute_pe_mol_tally.cpp b/src/USER-TALLY/compute_pe_mol_tally.cpp
index 25a172b7f81eb6cd68a75fcb520c401bb89ec1de..0328740e0395bc6ca7914ee8d7b7b88e212e0000 100644
--- a/src/USER-TALLY/compute_pe_mol_tally.cpp
+++ b/src/USER-TALLY/compute_pe_mol_tally.cpp
@@ -20,6 +20,7 @@
#include "memory.h"
#include "error.h"
#include "force.h"
+#include "comm.h"
using namespace LAMMPS_NS;
diff --git a/src/USER-TALLY/compute_pe_tally.cpp b/src/USER-TALLY/compute_pe_tally.cpp
index 5b4644d4e16833f8177a0d22aa29de9802877bc1..caa4cf134a89dd10d73169eae5ba02510a8bf2dd 100644
--- a/src/USER-TALLY/compute_pe_tally.cpp
+++ b/src/USER-TALLY/compute_pe_tally.cpp
@@ -20,6 +20,7 @@
#include "memory.h"
#include "error.h"
#include "force.h"
+#include "comm.h"
using namespace LAMMPS_NS;
diff --git a/src/USER-TALLY/compute_stress_tally.cpp b/src/USER-TALLY/compute_stress_tally.cpp
index 32253d2cad78857a31c52753f85b856e7b84cec2..e44313d695c46959b87ddb89bbf50ec99078bd7c 100644
--- a/src/USER-TALLY/compute_stress_tally.cpp
+++ b/src/USER-TALLY/compute_stress_tally.cpp
@@ -20,6 +20,8 @@
#include "memory.h"
#include "error.h"
#include "force.h"
+#include "comm.h"
+#include "domain.h"
using namespace LAMMPS_NS;
diff --git a/src/accelerator_kokkos.h b/src/accelerator_kokkos.h
index 8ea5b9d4d2dd93dd4f85147035bfc5be1633024a..708592a25eb000cf3bdc5bb38add4b413809a94b 100644
--- a/src/accelerator_kokkos.h
+++ b/src/accelerator_kokkos.h
@@ -25,6 +25,7 @@
#include "comm_tiled_kokkos.h"
#include "domain_kokkos.h"
#include "neighbor_kokkos.h"
+#include "memory_kokkos.h"
#include "modify_kokkos.h"
#else
@@ -37,6 +38,7 @@
#include "comm_tiled.h"
#include "domain.h"
#include "neighbor.h"
+#include "memory.h"
#include "modify.h"
namespace LAMMPS_NS {
@@ -89,6 +91,13 @@ class NeighborKokkos : public Neighbor {
~NeighborKokkos() {}
};
+class MemoryKokkos : public Memory {
+ public:
+ MemoryKokkos(class LAMMPS *lmp) : Memory(lmp) {}
+ ~MemoryKokkos() {}
+ void grow_kokkos(tagint **, tagint **, int, int, const char*) {}
+};
+
class ModifyKokkos : public Modify {
public:
ModifyKokkos(class LAMMPS *lmp) : Modify(lmp) {}
diff --git a/src/compute_aggregate_atom.cpp b/src/compute_aggregate_atom.cpp
index 1155ac437adfb439cda2813ea0b8d4f4a850afed..1e91327e54639be94bf89810058c7d9e1df5e2a9 100644
--- a/src/compute_aggregate_atom.cpp
+++ b/src/compute_aggregate_atom.cpp
@@ -16,6 +16,7 @@
------------------------------------------------------------------------- */
#include <string.h>
+#include <math.h>
#include "compute_aggregate_atom.h"
#include "atom.h"
#include "atom_vec.h"
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index bc5a374fadb8c53f713c1d176f1998a0ebe93437..69cd87f96b6b62d800eb0a7e54587525bc779cfd 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -126,7 +126,7 @@ void ComputeMSDChunk::setup()
if (fix->nrow == nchunk && fix->ncol == 3) return;
fix->reset_global(nchunk,3);
-
+
double **cominit = fix->astore;
for (int i = 0; i < nchunk; i++) {
cominit[i][0] = comall[i][0];
diff --git a/src/compute_orientorder_atom.cpp b/src/compute_orientorder_atom.cpp
index 90e2830e39e55881884bb6cb57f137ec387f62bf..b443d56bf82b3fd7a8d4f50b58181ecb49e922e4 100644
--- a/src/compute_orientorder_atom.cpp
+++ b/src/compute_orientorder_atom.cpp
@@ -18,6 +18,7 @@
#include <string.h>
#include <stdlib.h>
+#include <math.h>
#include "compute_orientorder_atom.h"
#include "atom.h"
#include "update.h"
diff --git a/src/compute_rdf.cpp b/src/compute_rdf.cpp
index 167de4576dfcbe7c24d8db5c1049c84806c29ecb..bcb620f3b36c59dd842669dd626baebcda760f31 100644
--- a/src/compute_rdf.cpp
+++ b/src/compute_rdf.cpp
@@ -32,6 +32,7 @@
#include "math_const.h"
#include "memory.h"
#include "error.h"
+#include "comm.h"
using namespace LAMMPS_NS;
using namespace MathConst;
diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp
index 825426b2b6759734da67a39fea0342c0305ab70b..489c5bf5d5f4ce5837d42ee64d8fcd04be3103f3 100644
--- a/src/delete_atoms.cpp
+++ b/src/delete_atoms.cpp
@@ -28,6 +28,7 @@
#include "random_mars.h"
#include "memory.h"
#include "error.h"
+#include "modify.h"
#include <map>
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index eedfb89992d24e3fcabcdae53e8138e5bcc2e68f..0e5f57be6bcdb46a99bce387f9b43b8221523f28 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -1345,7 +1345,7 @@ int DumpImage::modify_param(int narg, char **arg)
if (atom->nbondtypes == 0)
error->all(FLERR,"Dump modify bdiam not allowed with no bond types");
int nlo,nhi;
- force->bounds(FLERR,arg[1],atom->ntypes,nlo,nhi);
+ force->bounds(FLERR,arg[1],atom->nbondtypes,nlo,nhi);
double diam = force->numeric(FLERR,arg[2]);
if (diam <= 0.0) error->all(FLERR,"Illegal dump_modify command");
for (int i = nlo; i <= nhi; i++) bdiamtype[i] = diam;
diff --git a/src/error.cpp b/src/error.cpp
index 0969507fc977b854aceae485a24e0fa9d4667d16..9193314fc8c8674c445341d9e993c4690499da55 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -115,10 +115,10 @@ void Error::all(const char *file, int line, const char *str)
if (me == 0) {
if (input && input->line) lastcmd = input->line;
if (screen) fprintf(screen,"ERROR: %s (%s:%d)\n"
- "Last command: %s\n",
+ "Last command: %s\n",
str,file,line,lastcmd);
if (logfile) fprintf(logfile,"ERROR: %s (%s:%d)\n"
- "Last command: %s\n",
+ "Last command: %s\n",
str,file,line,lastcmd);
}
@@ -152,9 +152,17 @@ void Error::all(const char *file, int line, const char *str)
void Error::one(const char *file, int line, const char *str)
{
int me;
+ const char *lastcmd = (const char*)"(unknown)";
MPI_Comm_rank(world,&me);
- if (screen) fprintf(screen,"ERROR on proc %d: %s (%s:%d)\n",
- me,str,file,line);
+
+ if (input && input->line) lastcmd = input->line;
+ if (screen) fprintf(screen,"ERROR on proc %d: %s (%s:%d)\n"
+ "Last command: %s\n",
+ me,str,file,line,lastcmd);
+ if (logfile) fprintf(logfile,"ERROR on proc %d: %s (%s:%d)\n"
+ "Last command: %s\n",
+ me,str,file,line,lastcmd);
+
if (universe->nworlds > 1)
if (universe->uscreen)
fprintf(universe->uscreen,"ERROR on proc %d: %s (%s:%d)\n",
diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp
index 5c677a43385a071a99d1e89489b6cb2a6ace6e8c..6b1e89227985acb0dc12336520962ff7599ffee3 100644
--- a/src/fix_addforce.cpp
+++ b/src/fix_addforce.cpp
@@ -16,7 +16,6 @@
#include "fix_addforce.h"
#include "atom.h"
#include "atom_masks.h"
-#include "accelerator_kokkos.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index 1060acd7bb8c6ac289e6ef7606de8de515cbdd35..73df50c66cfa08c10ab2e6e93cf94fa4fabf0322 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -63,6 +63,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
strcpy(idchunk,arg[6]);
global_freq = nfreq;
+ peratom_freq = nfreq;
no_change_box = 1;
// expand args if any have wildcard character "*"
diff --git a/src/fix_neigh_history.cpp b/src/fix_neigh_history.cpp
index 322c8d55619abd0ef17b0a7788523f978261e53b..623fbff756e5be8f4cb215767533e6d9bc88979e 100644
--- a/src/fix_neigh_history.cpp
+++ b/src/fix_neigh_history.cpp
@@ -35,7 +35,7 @@ enum{DEFAULT,NPARTNER,PERPARTNER}; // also set in fix neigh/history/omp
FixNeighHistory::FixNeighHistory(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
- npartner(NULL), partner(NULL), valuepartner(NULL), pair(NULL),
+ npartner(NULL), partner(NULL), valuepartner(NULL), pair(NULL),
ipage_atom(NULL), dpage_atom(NULL), ipage_neigh(NULL), dpage_neigh(NULL)
{
if (narg != 4) error->all(FLERR,"Illegal fix NEIGH_HISTORY command");
@@ -295,7 +295,7 @@ void FixNeighHistory::pre_exchange_onesided()
// set maxpartner = max # of partners of any owned atom
// bump up comm->maxexchange_fix if necessary
-
+
maxpartner = 0;
for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
@@ -318,7 +318,7 @@ void FixNeighHistory::pre_exchange_newton()
int *allflags;
double *allvalues,*onevalues,*jvalues;
- // NOTE: all operations until very end are with
+ // NOTE: all operations until very end are with
// nlocal_neigh <= current nlocal and nall_neigh
// b/c previous neigh list was built with nlocal_neigh & nghost_neigh
// nlocal can be larger if other fixes added atoms at this pre_exchange()
@@ -424,7 +424,7 @@ void FixNeighHistory::pre_exchange_newton()
maxpartner = 0;
for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
- comm->maxexchange_fix = MAX(comm->maxexchange_fix,4*maxpartner+1);
+ comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
// zero npartner values from previous nlocal_neigh to current nlocal
@@ -526,7 +526,7 @@ void FixNeighHistory::pre_exchange_no_newton()
// set maxpartner = max # of partners of any owned atom
// bump up comm->maxexchange_fix if necessary
-
+
maxpartner = 0;
for (i = 0; i < nlocal_neigh; i++) maxpartner = MAX(maxpartner,npartner[i]);
comm->maxexchange_fix = MAX(comm->maxexchange_fix,(dnum+1)*maxpartner+1);
@@ -571,9 +571,9 @@ void FixNeighHistory::post_neighbor()
memory->sfree(firstflag);
memory->sfree(firstvalue);
maxatom = nall;
- firstflag = (int **)
+ firstflag = (int **)
memory->smalloc(maxatom*sizeof(int *),"neighbor_history:firstflag");
- firstvalue = (double **)
+ firstvalue = (double **)
memory->smalloc(maxatom*sizeof(double *),"neighbor_history:firstvalue");
}
@@ -720,7 +720,7 @@ int FixNeighHistory::pack_reverse_comm_size(int n, int first)
last = first + n;
for (i = first; i < last; i++)
- m += 1 + 4*npartner[i];
+ m += 1 + (dnum+1)*npartner[i];
return m;
}
diff --git a/src/fix_store.cpp b/src/fix_store.cpp
index c856bb2db29e6de5b21a9adaa70e0fc03eb64927..84e94fc2b7807c3fc3c1a8938e8d6ce370885d30 100644
--- a/src/fix_store.cpp
+++ b/src/fix_store.cpp
@@ -155,8 +155,7 @@ void FixStore::reset_global(int nrow_caller, int ncol_caller)
else memory->create(astore,nrow,ncol,"fix/store:astore");
memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf");
-
- printf("AAA HOW GET HERE\n");
+ // printf("AAA HOW GET HERE\n");
}
/* ----------------------------------------------------------------------
diff --git a/src/input.cpp b/src/input.cpp
index 23b89d3040d7816546d5d701609bf0cf87bcac05..06403276824a471aaafdc3453706ca951624c657 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -27,7 +27,6 @@
#include "comm.h"
#include "comm_brick.h"
#include "comm_tiled.h"
-#include "accelerator_kokkos.h"
#include "group.h"
#include "domain.h"
#include "output.h"
@@ -530,8 +529,11 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag)
value = variable->retrieve(var);
}
- if (value == NULL) error->one(FLERR,"Substitution for illegal variable");
-
+ if (value == NULL) {
+ char str[128];
+ sprintf(str,"Substitution for illegal variable %s",var);
+ error->one(FLERR,str);
+ }
// check if storage in str2 needs to be expanded
// re-initialize ptr and ptr2 to the point beyond the variable.
@@ -1172,6 +1174,7 @@ void Input::print()
FILE *fp = NULL;
int screenflag = 1;
+ int universeflag = 0;
int iarg = 1;
while (iarg < narg) {
@@ -1194,6 +1197,12 @@ void Input::print()
else if (strcmp(arg[iarg+1],"no") == 0) screenflag = 0;
else error->all(FLERR,"Illegal print command");
iarg += 2;
+ } else if (strcmp(arg[iarg],"universe") == 0) {
+ if (iarg+2 > narg) error->all(FLERR,"Illegal print command");
+ if (strcmp(arg[iarg+1],"yes") == 0) universeflag = 1;
+ else if (strcmp(arg[iarg+1],"no") == 0) universeflag = 0;
+ else error->all(FLERR,"Illegal print command");
+ iarg += 2;
} else error->all(FLERR,"Illegal print command");
}
@@ -1205,6 +1214,10 @@ void Input::print()
fclose(fp);
}
}
+ if (universeflag && (universe->me == 0)) {
+ if (universe->uscreen) fprintf(universe->uscreen, "%s\n",line);
+ if (universe->ulogfile) fprintf(universe->ulogfile,"%s\n",line);
+ }
}
/* ---------------------------------------------------------------------- */
diff --git a/src/kspace.h b/src/kspace.h
index ad29c214728f56eb0eec5739aeac18b076c752b9..5a2e5b78840456b2b4b555ef9f7f8eb47d70b66c 100644
--- a/src/kspace.h
+++ b/src/kspace.h
@@ -15,7 +15,6 @@
#define LMP_KSPACE_H
#include "pointers.h"
-#include "accelerator_kokkos.h"
#ifdef FFT_SINGLE
typedef float FFT_SCALAR;
@@ -124,11 +123,6 @@ class KSpace : protected Pointers {
virtual void pack_reverse(int, FFT_SCALAR *, int, int *) {};
virtual void unpack_reverse(int, FFT_SCALAR *, int, int *) {};
- virtual void pack_forward_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
- virtual void unpack_forward_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
- virtual void pack_reverse_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
- virtual void unpack_reverse_kokkos(int, DAT::tdual_FFT_SCALAR_1d &, int, DAT::tdual_int_2d &, int) {};
-
virtual int timing(int, double &, double &) {return 0;}
virtual int timing_1d(int, double &) {return 0;}
virtual int timing_3d(int, double &) {return 0;}
diff --git a/src/lammps.h b/src/lammps.h
index c432784a0b14c92f571dc032040f22e35ec30f96..e3b815e6237a7ad660b90b97ee7c65b64db858db 100644
--- a/src/lammps.h
+++ b/src/lammps.h
@@ -53,6 +53,7 @@ class LAMMPS {
class KokkosLMP *kokkos; // KOKKOS accelerator class
class AtomKokkos *atomKK; // KOKKOS version of Atom class
+ class MemoryKokkos *memoryKK; // KOKKOS version of Memory class
class Python * python; // Python interface
diff --git a/src/memory.h b/src/memory.h
index b83482e4c2b69c9d11259e7c5d1ea73ba7ba077b..f2faecf6e177587e4aaf9dfc14991c6ef4f94f58 100644
--- a/src/memory.h
+++ b/src/memory.h
@@ -16,9 +16,6 @@
#include "lmptype.h"
#include "pointers.h"
-#ifdef LMP_KOKKOS
-#include "kokkos_type.h"
-#endif
namespace LAMMPS_NS {
@@ -31,16 +28,6 @@ class Memory : protected Pointers {
void sfree(void *);
void fail(const char *);
- // Kokkos memory allocation functions
- // provide a dummy prototpye for any Kokkos memory function
- // called in main LAMMPS even when not built with KOKKOS package
-
-#ifdef LMP_KOKKOS
-#include "memory_kokkos.h"
-#else
- void grow_kokkos(tagint **, tagint **, int, int, const char*) {}
-#endif
-
/* ----------------------------------------------------------------------
create/grow/destroy vecs and multidim arrays with contiguous memory blocks
only use with primitive data types, e.g. 1d vec of ints, 2d array of doubles
diff --git a/src/pair.h b/src/pair.h
index eb71e8822474aed87e024988e27b669196385cd9..cfb6576653c3aca4d21dfa99a0a6feda78a4977a 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -15,7 +15,6 @@
#define LMP_PAIR_H
#include "pointers.h"
-#include "accelerator_kokkos.h"
namespace LAMMPS_NS {
@@ -165,10 +164,6 @@ class Pair : protected Pointers {
virtual int pack_forward_comm(int, int *, double *, int, int *) {return 0;}
virtual void unpack_forward_comm(int, int, double *) {}
- virtual int pack_forward_comm_kokkos(int, DAT::tdual_int_2d,
- int, DAT::tdual_xfloat_1d &,
- int, int *) {return 0;};
- virtual void unpack_forward_comm_kokkos(int, int, DAT::tdual_xfloat_1d &) {}
virtual int pack_reverse_comm(int, int, double *) {return 0;}
virtual void unpack_reverse_comm(int, int *, double *) {}
virtual double memory_usage();
diff --git a/src/pair_yukawa.cpp b/src/pair_yukawa.cpp
index 2ba6633d9e21719f8c06beccf263c88ac438110e..9be9237734343588dda84aceb4d650c067c8f525 100644
--- a/src/pair_yukawa.cpp
+++ b/src/pair_yukawa.cpp
@@ -139,7 +139,6 @@ void PairYukawa::allocate()
setflag[i][j] = 0;
memory->create(cutsq,n+1,n+1,"pair:cutsq");
-
memory->create(rad,n+1,"pair:rad");
memory->create(cut,n+1,n+1,"pair:cut");
memory->create(a,n+1,n+1,"pair:a");
diff --git a/src/pair_yukawa.h b/src/pair_yukawa.h
index 3859d163af5dd7a6843c7b5a178a53722691abf6..3222019a0ae94d4b4a9ccb4ca95fdcf3519ef59b 100644
--- a/src/pair_yukawa.h
+++ b/src/pair_yukawa.h
@@ -46,7 +46,7 @@ class PairYukawa : public Pair {
double *rad;
double **cut,**a,**offset;
- void allocate();
+ virtual void allocate();
};
}
diff --git a/src/pointers.h b/src/pointers.h
index 82b49c1dad05e6988ec02bd1b5646ee2078b6442..44967f51359a28067fee329362a65c8b3a8920dd 100644
--- a/src/pointers.h
+++ b/src/pointers.h
@@ -57,6 +57,7 @@ class Pointers {
screen(ptr->screen),
logfile(ptr->logfile),
atomKK(ptr->atomKK),
+ memoryKK(ptr->memoryKK),
python(ptr->python) {}
virtual ~Pointers() {}
@@ -84,6 +85,7 @@ class Pointers {
FILE *&logfile;
class AtomKokkos *&atomKK;
+ class MemoryKokkos *&memoryKK;
class Python *&python;
};
diff --git a/src/region.cpp b/src/region.cpp
index d2ef481cb79595ec51d22380cff51b95f12c4d77..da814746ad24ef686a7224e9df7ecad8570a0bd0 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -142,15 +142,6 @@ int Region::match(double x, double y, double z)
return !(inside(x,y,z) ^ interior);
}
-/* ----------------------------------------------------------------------
- generate error if Kokkos function defaults to base class
-------------------------------------------------------------------------- */
-
-void Region::match_all_kokkos(int, DAT::tdual_int_1d)
-{
- error->all(FLERR,"Can only use Kokkos supported regions with Kokkos package");
-}
-
/* ----------------------------------------------------------------------
generate list of contact points for interior or exterior regions
if region has variable shape, invoke shape_update() once per timestep
diff --git a/src/region.h b/src/region.h
index 5b4238acb4b071e10de309f04c6d3af2083a4e0e..7e8c45cb2ea91360ceffdf3dfe0b735a61b0684c 100644
--- a/src/region.h
+++ b/src/region.h
@@ -15,7 +15,6 @@
#define LMP_REGION_H
#include "pointers.h"
-#include "accelerator_kokkos.h"
namespace LAMMPS_NS {
@@ -97,10 +96,6 @@ class Region : protected Pointers {
virtual void set_velocity_shape() {}
virtual void velocity_contact_shape(double*, double*) {}
- // Kokkos function, implemented by each Kokkos region
-
- virtual void match_all_kokkos(int, DAT::tdual_int_1d);
-
protected:
void add_contact(int, double *, double, double, double);
void options(int, char **);
diff --git a/src/replicate.cpp b/src/replicate.cpp
index f3d196416917cab8be9080243ea9d919abdebe74..1251688211950d97bbc62dd497b40cb14e6f8162 100644
--- a/src/replicate.cpp
+++ b/src/replicate.cpp
@@ -44,7 +44,7 @@ void Replicate::command(int narg, char **arg)
if (domain->box_exist == 0)
error->all(FLERR,"Replicate command before simulation box is defined");
- if (narg != 3) error->all(FLERR,"Illegal replicate command");
+ if (narg < 3 || narg > 4) error->all(FLERR,"Illegal replicate command");
int me = comm->me;
int nprocs = comm->nprocs;
@@ -58,6 +58,10 @@ void Replicate::command(int narg, char **arg)
int nz = force->inumeric(FLERR,arg[2]);
int nrep = nx*ny*nz;
+ int bbox_flag = 0;
+ if (narg == 4)
+ if (strcmp(arg[3],"bbox") == 0) bbox_flag = 1;
+
// error and warning checks
if (nx <= 0 || ny <= 0 || nz <= 0)
@@ -99,6 +103,37 @@ void Replicate::command(int narg, char **arg)
maxmol = maxmol_all;
}
+ // check image flags maximum extent; only efficient small image flags compared to new system
+
+ int _imagelo[3], _imagehi[3];
+ _imagelo[0] = 0;
+ _imagelo[1] = 0;
+ _imagelo[2] = 0;
+ _imagehi[0] = 0;
+ _imagehi[1] = 0;
+ _imagehi[2] = 0;
+
+ if (bbox_flag) {
+
+ for (i=0; i<atom->nlocal; ++i) {
+ imageint image = atom->image[i];
+ int xbox = (image & IMGMASK) - IMGMAX;
+ int ybox = (image >> IMGBITS & IMGMASK) - IMGMAX;
+ int zbox = (image >> IMG2BITS) - IMGMAX;
+
+ if (xbox < _imagelo[0]) _imagelo[0] = xbox;
+ if (ybox < _imagelo[1]) _imagelo[1] = ybox;
+ if (zbox < _imagelo[2]) _imagelo[2] = zbox;
+
+ if (xbox > _imagehi[0]) _imagehi[0] = xbox;
+ if (ybox > _imagehi[1]) _imagehi[1] = ybox;
+ if (zbox > _imagehi[2]) _imagehi[2] = zbox;
+ }
+
+ MPI_Allreduce(MPI_IN_PLACE, &(_imagelo[0]), 3, MPI_INT, MPI_MIN, world);
+ MPI_Allreduce(MPI_IN_PLACE, &(_imagehi[0]), 3, MPI_INT, MPI_MAX, world);
+ }
+
// unmap existing atoms via image flags
for (i = 0; i < atom->nlocal; i++)
@@ -280,93 +315,392 @@ void Replicate::command(int narg, char **arg)
double *coord;
int tag_enable = atom->tag_enable;
- for (int iproc = 0; iproc < nprocs; iproc++) {
- if (me == iproc) {
- n = 0;
- for (i = 0; i < old->nlocal; i++) n += old_avec->pack_restart(i,&buf[n]);
+ if (bbox_flag) {
+
+ // allgather size of buf on each proc
+
+ n = 0;
+ for (i = 0; i < old->nlocal; i++) n += old_avec->pack_restart(i,&buf[n]);
+
+ int * size_buf_rnk;
+ memory->create(size_buf_rnk, nprocs, "replicate:size_buf_rnk");
+
+ MPI_Allgather(&n, 1, MPI_INT, size_buf_rnk, 1, MPI_INT, world);
+
+ // size of buf_all
+
+ int size_buf_all = 0;
+ MPI_Allreduce(&n, &size_buf_all, 1, MPI_INT, MPI_SUM, world);
+
+ if (me == 0 && screen) {
+ fprintf(screen," bounding box image = (%i %i %i) to (%i %i %i)\n",
+ _imagelo[0],_imagelo[1],_imagelo[2],_imagehi[0],_imagehi[1],_imagehi[2]);
+ fprintf(screen," bounding box extra memory = %.2f MB\n",
+ (double)size_buf_all*sizeof(double)/1024/1024);
}
- MPI_Bcast(&n,1,MPI_INT,iproc,world);
- MPI_Bcast(buf,n,MPI_DOUBLE,iproc,world);
+
+ // rnk offsets
+
+ int * disp_buf_rnk;
+ memory->create(disp_buf_rnk, nprocs, "replicate:disp_buf_rnk");
+ disp_buf_rnk[0] = 0;
+ for (i=1; i<nprocs; ++i) disp_buf_rnk[i] = disp_buf_rnk[i-1] + size_buf_rnk[i-1];
+
+ // allgather buf_all
+
+ double * buf_all;
+ memory->create(buf_all, size_buf_all, "replicate:buf_all");
+
+ MPI_Allgatherv(buf, n, MPI_DOUBLE, buf_all, size_buf_rnk, disp_buf_rnk, MPI_DOUBLE, world);
+
+ // bounding box of original unwrapped system
+
+ double _orig_lo[3], _orig_hi[3];
+ if (triclinic) {
+ _orig_lo[0] = domain->boxlo[0] + _imagelo[0] * old_xprd + _imagelo[1] * old_xy + _imagelo[2] * old_xz;
+ _orig_lo[1] = domain->boxlo[1] + _imagelo[1] * old_yprd + _imagelo[2] * old_yz;
+ _orig_lo[2] = domain->boxlo[2] + _imagelo[2] * old_zprd;
+
+ _orig_hi[0] = domain->boxlo[0] + (_imagehi[0]+1) * old_xprd + (_imagehi[1]+1) * old_xy + (_imagehi[2]+1) * old_xz;
+ _orig_hi[1] = domain->boxlo[1] + (_imagehi[1]+1) * old_yprd + (_imagehi[2]+1) * old_yz;
+ _orig_hi[2] = domain->boxlo[2] + (_imagehi[2]+1) * old_zprd;
+ } else {
+ _orig_lo[0] = domain->boxlo[0] + _imagelo[0] * old_xprd;
+ _orig_lo[1] = domain->boxlo[1] + _imagelo[1] * old_yprd;
+ _orig_lo[2] = domain->boxlo[2] + _imagelo[2] * old_zprd;
+
+ _orig_hi[0] = domain->boxlo[0] + (_imagehi[0]+1) * old_xprd;
+ _orig_hi[1] = domain->boxlo[1] + (_imagehi[1]+1) * old_yprd;
+ _orig_hi[2] = domain->boxlo[2] + (_imagehi[2]+1) * old_zprd;
+ }
+
+ double _lo[3], _hi[3];
+
+ int num_replicas_added = 0;
for (ix = 0; ix < nx; ix++) {
for (iy = 0; iy < ny; iy++) {
for (iz = 0; iz < nz; iz++) {
- // while loop over one proc's atom list
+ // domain->remap() overwrites coordinates, so always recompute here
+
+ if (triclinic) {
+ _lo[0] = _orig_lo[0] + ix * old_xprd + iy * old_xy + iz * old_xz;
+ _hi[0] = _orig_hi[0] + ix * old_xprd + iy * old_xy + iz * old_xz;
+
+ _lo[1] = _orig_lo[1] + iy * old_yprd + iz * old_yz;
+ _hi[1] = _orig_hi[1] + iy * old_yprd + iz * old_yz;
+
+ _lo[2] = _orig_lo[2] + iz * old_zprd;
+ _hi[2] = _orig_hi[2] + iz * old_zprd;
+ } else {
+ _lo[0] = _orig_lo[0] + ix * old_xprd;
+ _hi[0] = _orig_hi[0] + ix * old_xprd;
+
+ _lo[1] = _orig_lo[1] + iy * old_yprd;
+ _hi[1] = _orig_hi[1] + iy * old_yprd;
- m = 0;
- while (m < n) {
- image = ((imageint) IMGMAX << IMG2BITS) |
+ _lo[2] = _orig_lo[2] + iz * old_zprd;
+ _hi[2] = _orig_hi[2] + iz * old_zprd;
+ }
+
+ // test if bounding box of shifted replica overlaps sub-domain of proc
+ // if not, then skip testing atoms
+
+ int xoverlap = 1;
+ int yoverlap = 1;
+ int zoverlap = 1;
+ if (triclinic) {
+ double _llo[3];
+ domain->x2lamda(_lo,_llo);
+ double _lhi[3];
+ domain->x2lamda(_hi,_lhi);
+
+ if (_llo[0] > (subhi[0] - EPSILON)
+ || _lhi[0] < (sublo[0] + EPSILON) ) xoverlap = 0;
+ if (_llo[1] > (subhi[1] - EPSILON)
+ || _lhi[1] < (sublo[1] + EPSILON) ) yoverlap = 0;
+ if (_llo[2] > (subhi[2] - EPSILON)
+ || _lhi[2] < (sublo[2] + EPSILON) ) zoverlap = 0;
+ } else {
+ if (_lo[0] > (subhi[0] - EPSILON)
+ || _hi[0] < (sublo[0] + EPSILON) ) xoverlap = 0;
+ if (_lo[1] > (subhi[1] - EPSILON)
+ || _hi[1] < (sublo[1] + EPSILON) ) yoverlap = 0;
+ if (_lo[2] > (subhi[2] - EPSILON)
+ || _hi[2] < (sublo[2] + EPSILON) ) zoverlap = 0;
+ }
+
+ int overlap = 0;
+ if (xoverlap && yoverlap && zoverlap) overlap = 1;
+
+ // if no overlap, test if bounding box wrapped back into new system
+
+ if (!overlap) {
+
+ // wrap back into cell
+
+ imageint imagelo = ((imageint) IMGMAX << IMG2BITS) |
((imageint) IMGMAX << IMGBITS) | IMGMAX;
- if (triclinic == 0) {
- x[0] = buf[m+1] + ix*old_xprd;
- x[1] = buf[m+2] + iy*old_yprd;
- x[2] = buf[m+3] + iz*old_zprd;
- } else {
- x[0] = buf[m+1] + ix*old_xprd + iy*old_xy + iz*old_xz;
- x[1] = buf[m+2] + iy*old_yprd + iz*old_yz;
- x[2] = buf[m+3] + iz*old_zprd;
- }
- domain->remap(x,image);
+ domain->remap(&(_lo[0]), imagelo);
+ int xboxlo = (imagelo & IMGMASK) - IMGMAX;
+ int yboxlo = (imagelo >> IMGBITS & IMGMASK) - IMGMAX;
+ int zboxlo = (imagelo >> IMG2BITS) - IMGMAX;
+
+ imageint imagehi = ((imageint) IMGMAX << IMG2BITS) |
+ ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+ domain->remap(&(_hi[0]), imagehi);
+ int xboxhi = (imagehi & IMGMASK) - IMGMAX;
+ int yboxhi = (imagehi >> IMGBITS & IMGMASK) - IMGMAX;
+ int zboxhi = (imagehi >> IMG2BITS) - IMGMAX;
+
if (triclinic) {
- domain->x2lamda(x,lamda);
- coord = lamda;
- } else coord = x;
-
- if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
- coord[1] >= sublo[1] && coord[1] < subhi[1] &&
- coord[2] >= sublo[2] && coord[2] < subhi[2]) {
-
- m += avec->unpack_restart(&buf[m]);
-
- i = atom->nlocal - 1;
- if (tag_enable)
- atom_offset = iz*ny*nx*maxtag + iy*nx*maxtag + ix*maxtag;
- else atom_offset = 0;
- mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol;
-
- atom->x[i][0] = x[0];
- atom->x[i][1] = x[1];
- atom->x[i][2] = x[2];
-
- atom->tag[i] += atom_offset;
- atom->image[i] = image;
-
- if (atom->molecular) {
- if (atom->molecule[i] > 0)
- atom->molecule[i] += mol_offset;
- if (atom->molecular == 1) {
- if (atom->avec->bonds_allow)
- for (j = 0; j < atom->num_bond[i]; j++)
- atom->bond_atom[i][j] += atom_offset;
- if (atom->avec->angles_allow)
- for (j = 0; j < atom->num_angle[i]; j++) {
- atom->angle_atom1[i][j] += atom_offset;
- atom->angle_atom2[i][j] += atom_offset;
- atom->angle_atom3[i][j] += atom_offset;
- }
- if (atom->avec->dihedrals_allow)
- for (j = 0; j < atom->num_dihedral[i]; j++) {
- atom->dihedral_atom1[i][j] += atom_offset;
- atom->dihedral_atom2[i][j] += atom_offset;
- atom->dihedral_atom3[i][j] += atom_offset;
- atom->dihedral_atom4[i][j] += atom_offset;
- }
- if (atom->avec->impropers_allow)
- for (j = 0; j < atom->num_improper[i]; j++) {
- atom->improper_atom1[i][j] += atom_offset;
- atom->improper_atom2[i][j] += atom_offset;
- atom->improper_atom3[i][j] += atom_offset;
- atom->improper_atom4[i][j] += atom_offset;
- }
+ double _llo[3];
+ _llo[0] = _lo[0]; _llo[1] = _lo[1]; _llo[2] = _lo[2];
+ domain->x2lamda(_llo,_lo);
+
+ double _lhi[3];
+ _lhi[0] = _hi[0]; _lhi[1] = _hi[1]; _lhi[2] = _hi[2];
+ domain->x2lamda(_lhi,_hi);
+ }
+
+ // test all fragments for any overlap; ok to include false positives
+
+ int _xoverlap1 = 0;
+ int _xoverlap2 = 0;
+ if (!xoverlap) {
+ if (xboxlo < 0) {
+ _xoverlap1 = 1;
+ if ( _lo[0] > (subhi[0] - EPSILON) ) _xoverlap1 = 0;
+ }
+
+ if (xboxhi > 0) {
+ _xoverlap2 = 1;
+ if ( _hi[0] < (sublo[0] + EPSILON) ) _xoverlap2 = 0;
+ }
+
+ if (_xoverlap1 || _xoverlap2) xoverlap = 1;
+ }
+
+ int _yoverlap1 = 0;
+ int _yoverlap2 = 0;
+ if (!yoverlap) {
+ if (yboxlo < 0) {
+ _yoverlap1 = 1;
+ if ( _lo[1] > (subhi[1] - EPSILON) ) _yoverlap1 = 0;
+ }
+
+ if (yboxhi > 0) {
+ _yoverlap2 = 1;
+ if ( _hi[1] < (sublo[1] + EPSILON) ) _yoverlap2 = 0;
+ }
+
+ if (_yoverlap1 || _yoverlap2) yoverlap = 1;
+ }
+
+
+ int _zoverlap1 = 0;
+ int _zoverlap2 = 0;
+ if (!zoverlap) {
+ if (zboxlo < 0) {
+ _zoverlap1 = 1;
+ if ( _lo[2] > (subhi[2] - EPSILON) ) _zoverlap1 = 0;
+ }
+
+ if (zboxhi > 0) {
+ _zoverlap2 = 1;
+ if ( _hi[2] < (sublo[2] + EPSILON) ) _zoverlap2 = 0;
+ }
+
+ if (_zoverlap1 || _zoverlap2) zoverlap = 1;
+ }
+
+ // does either fragment overlap w/ sub-domain
+
+ if (xoverlap && yoverlap && zoverlap) overlap = 1;
+ }
+
+ // while loop over one proc's atom list
+
+ if (overlap) {
+ num_replicas_added++;
+
+ m = 0;
+ while (m < size_buf_all) {
+ image = ((imageint) IMGMAX << IMG2BITS) |
+ ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+ if (triclinic == 0) {
+ x[0] = buf_all[m+1] + ix*old_xprd;
+ x[1] = buf_all[m+2] + iy*old_yprd;
+ x[2] = buf_all[m+3] + iz*old_zprd;
+ } else {
+ x[0] = buf_all[m+1] + ix*old_xprd + iy*old_xy + iz*old_xz;
+ x[1] = buf_all[m+2] + iy*old_yprd + iz*old_yz;
+ x[2] = buf_all[m+3] + iz*old_zprd;
+ }
+ domain->remap(x,image);
+ if (triclinic) {
+ domain->x2lamda(x,lamda);
+ coord = lamda;
+ } else coord = x;
+
+ if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
+ coord[1] >= sublo[1] && coord[1] < subhi[1] &&
+ coord[2] >= sublo[2] && coord[2] < subhi[2]) {
+
+ m += avec->unpack_restart(&buf_all[m]);
+
+ i = atom->nlocal - 1;
+ if (tag_enable)
+ atom_offset = iz*ny*nx*maxtag + iy*nx*maxtag + ix*maxtag;
+ else atom_offset = 0;
+ mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol;
+
+ atom->x[i][0] = x[0];
+ atom->x[i][1] = x[1];
+ atom->x[i][2] = x[2];
+
+ atom->tag[i] += atom_offset;
+ atom->image[i] = image;
+
+ if (atom->molecular) {
+ if (atom->molecule[i] > 0)
+ atom->molecule[i] += mol_offset;
+ if (atom->molecular == 1) {
+ if (atom->avec->bonds_allow)
+ for (j = 0; j < atom->num_bond[i]; j++)
+ atom->bond_atom[i][j] += atom_offset;
+ if (atom->avec->angles_allow)
+ for (j = 0; j < atom->num_angle[i]; j++) {
+ atom->angle_atom1[i][j] += atom_offset;
+ atom->angle_atom2[i][j] += atom_offset;
+ atom->angle_atom3[i][j] += atom_offset;
+ }
+ if (atom->avec->dihedrals_allow)
+ for (j = 0; j < atom->num_dihedral[i]; j++) {
+ atom->dihedral_atom1[i][j] += atom_offset;
+ atom->dihedral_atom2[i][j] += atom_offset;
+ atom->dihedral_atom3[i][j] += atom_offset;
+ atom->dihedral_atom4[i][j] += atom_offset;
+ }
+ if (atom->avec->impropers_allow)
+ for (j = 0; j < atom->num_improper[i]; j++) {
+ atom->improper_atom1[i][j] += atom_offset;
+ atom->improper_atom2[i][j] += atom_offset;
+ atom->improper_atom3[i][j] += atom_offset;
+ atom->improper_atom4[i][j] += atom_offset;
+ }
+ }
}
+ } else m += static_cast<int> (buf_all[m]);
+ }
+ } // if (overlap)
+
+ }
+ }
+ }
+
+ memory->destroy(size_buf_rnk);
+ memory->destroy(disp_buf_rnk);
+ memory->destroy(buf_all);
+
+ int sum = 0;
+ MPI_Reduce(&num_replicas_added, &sum, 1, MPI_INT, MPI_SUM, 0, world);
+ double avg = (double) sum / nprocs;
+ if (me == 0 && screen)
+ fprintf(screen," average # of replicas added to proc = %.2f out of %i (%.2f %%)\n",
+ avg,nx*ny*nz,avg/(nx*ny*nz)*100.0);
+
+ } else {
+
+ for (int iproc = 0; iproc < nprocs; iproc++) {
+ if (me == iproc) {
+ n = 0;
+ for (i = 0; i < old->nlocal; i++) n += old_avec->pack_restart(i,&buf[n]);
+ }
+ MPI_Bcast(&n,1,MPI_INT,iproc,world);
+ MPI_Bcast(buf,n,MPI_DOUBLE,iproc,world);
+
+ for (ix = 0; ix < nx; ix++) {
+ for (iy = 0; iy < ny; iy++) {
+ for (iz = 0; iz < nz; iz++) {
+
+ // while loop over one proc's atom list
+
+ m = 0;
+ while (m < n) {
+ image = ((imageint) IMGMAX << IMG2BITS) |
+ ((imageint) IMGMAX << IMGBITS) | IMGMAX;
+ if (triclinic == 0) {
+ x[0] = buf[m+1] + ix*old_xprd;
+ x[1] = buf[m+2] + iy*old_yprd;
+ x[2] = buf[m+3] + iz*old_zprd;
+ } else {
+ x[0] = buf[m+1] + ix*old_xprd + iy*old_xy + iz*old_xz;
+ x[1] = buf[m+2] + iy*old_yprd + iz*old_yz;
+ x[2] = buf[m+3] + iz*old_zprd;
}
- } else m += static_cast<int> (buf[m]);
+ domain->remap(x,image);
+ if (triclinic) {
+ domain->x2lamda(x,lamda);
+ coord = lamda;
+ } else coord = x;
+
+ if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&
+ coord[1] >= sublo[1] && coord[1] < subhi[1] &&
+ coord[2] >= sublo[2] && coord[2] < subhi[2]) {
+
+ m += avec->unpack_restart(&buf[m]);
+
+ i = atom->nlocal - 1;
+ if (tag_enable)
+ atom_offset = iz*ny*nx*maxtag + iy*nx*maxtag + ix*maxtag;
+ else atom_offset = 0;
+ mol_offset = iz*ny*nx*maxmol + iy*nx*maxmol + ix*maxmol;
+
+ atom->x[i][0] = x[0];
+ atom->x[i][1] = x[1];
+ atom->x[i][2] = x[2];
+
+ atom->tag[i] += atom_offset;
+ atom->image[i] = image;
+
+ if (atom->molecular) {
+ if (atom->molecule[i] > 0)
+ atom->molecule[i] += mol_offset;
+ if (atom->molecular == 1) {
+ if (atom->avec->bonds_allow)
+ for (j = 0; j < atom->num_bond[i]; j++)
+ atom->bond_atom[i][j] += atom_offset;
+ if (atom->avec->angles_allow)
+ for (j = 0; j < atom->num_angle[i]; j++) {
+ atom->angle_atom1[i][j] += atom_offset;
+ atom->angle_atom2[i][j] += atom_offset;
+ atom->angle_atom3[i][j] += atom_offset;
+ }
+ if (atom->avec->dihedrals_allow)
+ for (j = 0; j < atom->num_dihedral[i]; j++) {
+ atom->dihedral_atom1[i][j] += atom_offset;
+ atom->dihedral_atom2[i][j] += atom_offset;
+ atom->dihedral_atom3[i][j] += atom_offset;
+ atom->dihedral_atom4[i][j] += atom_offset;
+ }
+ if (atom->avec->impropers_allow)
+ for (j = 0; j < atom->num_improper[i]; j++) {
+ atom->improper_atom1[i][j] += atom_offset;
+ atom->improper_atom2[i][j] += atom_offset;
+ atom->improper_atom3[i][j] += atom_offset;
+ atom->improper_atom4[i][j] += atom_offset;
+ }
+ }
+ }
+ } else m += static_cast<int> (buf[m]);
+ }
}
}
}
}
- }
+ } // if (bbox_flag)
// free communication buffer and old atom class
diff --git a/src/set.cpp b/src/set.cpp
index 2b1c0edee2da90faaf506c9ce6976ab3f49a325f..11b91df4c4b8f76000b8d59ed5267dd0b2242610 100644
--- a/src/set.cpp
+++ b/src/set.cpp
@@ -36,6 +36,7 @@
#include "math_const.h"
#include "memory.h"
#include "error.h"
+#include "modify.h"
using namespace LAMMPS_NS;
using namespace MathConst;
diff --git a/src/special.cpp b/src/special.cpp
index 381a763dd29ad9cec5254e8556763f0967d826ac..56529e748b8d52e070696543627bfba255b87e0a 100644
--- a/src/special.cpp
+++ b/src/special.cpp
@@ -591,7 +591,8 @@ void Special::combine()
AtomKokkos* atomKK = (AtomKokkos*) atom;
atomKK->modified(Host,SPECIAL_MASK);
atomKK->sync(Device,SPECIAL_MASK);
- memory->grow_kokkos(atomKK->k_special,atom->special,
+ MemoryKokkos* memoryKK = (MemoryKokkos*) memory;
+ memoryKK->grow_kokkos(atomKK->k_special,atom->special,
atom->nmax,atom->maxspecial,"atom:special");
atomKK->modified(Device,SPECIAL_MASK);
atomKK->sync(Host,SPECIAL_MASK);
diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index d4d4f99bf388c597f9ef5b674b06ec07a933871d..0556d647cf36d1046f4864002f2e6fa5e5d656f5 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -23,6 +23,7 @@
#include "force.h"
#include "universe.h"
#include "error.h"
+#include "domain.h"
using namespace LAMMPS_NS;