From 437e854741d48e0204ab5f2a848313b46bad33b0 Mon Sep 17 00:00:00 2001
From: julient31 <julien.tranchida1@gmail.com>
Date: Fri, 11 May 2018 15:24:26 -0600
Subject: [PATCH] Commit JT 051118 before CEA
---
examples/SPIN/read_restart/in.spin.read_data | 70 +------------------
examples/SPIN/read_restart/in.spin.restart | 6 +-
.../SPIN/read_restart/in.spin.write_restart | 4 +-
src/SPIN/compute_spin.cpp | 5 +-
src/SPIN/fix_langevin_spin.cpp | 1 -
src/SPIN/fix_nve_spin.cpp | 18 +----
src/SPIN/fix_nve_spin.h | 8 +--
src/SPIN/fix_precession_spin.cpp | 1 -
src/SPIN/pair_spin_dmi.cpp | 22 ++----
src/SPIN/pair_spin_dmi.h | 4 +-
src/SPIN/pair_spin_exchange.cpp | 19 ++---
src/SPIN/pair_spin_exchange.h | 2 +-
src/SPIN/pair_spin_me.cpp | 18 ++---
src/SPIN/pair_spin_me.h | 2 +-
src/SPIN/pair_spin_neel.cpp | 10 +--
15 files changed, 42 insertions(+), 148 deletions(-)
diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data
index 7a3b1d0913..1cb99e2c6e 100644
--- a/examples/SPIN/read_restart/in.spin.read_data
+++ b/examples/SPIN/read_restart/in.spin.read_data
@@ -1,6 +1,3 @@
-<<<<<<< HEAD
-<<<<<<< HEAD
-# start a spin-lattice simulation from a data file
clear
units metal
dimension 3
@@ -10,57 +7,13 @@ atom_style spin
# necessary for the serial algorithm (sametag)
atom_modify map array
-
read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
-=======
-=======
-# start a spin-lattice simulation from a data file
->>>>>>> Commit modifs before release 1 (03/26/18)
-clear
-units metal
-dimension 3
-boundary p p p
-
-atom_style spin
-
-# necessary for the serial algorithm (sametag)
-atom_modify map array
-
-<<<<<<< HEAD
->>>>>>> Commit before meeting 032218
-=======
-read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data
->>>>>>> Commit modifs before release 1 (03/26/18)
mass 1 58.93
-# define magneto-mechanical potentials and forces
-<<<<<<< HEAD
-<<<<<<< HEAD
-pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
-pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
-pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
-
-neighbor 1.0 bin
-neigh_modify every 1 check no delay 0
-
-fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 2 all langevin/spin 0.0 0.0 21
-
-fix 3 all nve/spin lattice yes
-timestep 0.0001
-
-# define outputs and computes
-=======
-pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0
-pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
-pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
-pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731
-=======
-pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co
-pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
->>>>>>> Commit modifs before release 1 (03/26/18)
+pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
@@ -71,12 +24,7 @@ fix 2 all langevin/spin 0.0 0.0 21
fix 3 all nve/spin lattice yes
timestep 0.0001
-<<<<<<< HEAD
-# define outputs
->>>>>>> Commit before meeting 032218
-=======
# define outputs and computes
->>>>>>> Commit modifs before release 1 (03/26/18)
compute out_mag all compute/spin
compute out_pe all pe
@@ -92,21 +40,7 @@ thermo 10
thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
thermo_modify format float %20.15g
-<<<<<<< HEAD
-<<<<<<< HEAD
compute outsp all property/atom spx spy spz sp fmx fmy fmz
dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
run 100
-=======
-dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz
-
-run 10000
->>>>>>> Commit before meeting 032218
-=======
-compute outsp all property/atom spx spy spz sp fmx fmy fmz
-dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
-
-run 100
->>>>>>> Commit modifs before release 1 (03/26/18)
-
diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart
index 5970953b30..371e48a946 100644
--- a/examples/SPIN/read_restart/in.spin.restart
+++ b/examples/SPIN/read_restart/in.spin.restart
@@ -13,7 +13,7 @@ lattice fcc 3.54
region box block 0.0 5.0 0.0 5.0 0.0 5.0
create_box 1 box
-read_dump ../examples/SPIN/Norm_randXY_8x8x32.dump 0 x y z box yes
+read_dump ../examples/SPIN/read_restart/Norm_randXY_8x8x32.dump 0 x y z box yes
create_atoms 1 box
@@ -27,9 +27,9 @@ velocity all create 200 4928459 rot yes dist gaussian
# define magneto-mechanical potentials and forces
-pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co
-pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 1.0 bin
neigh_modify every 1 check no delay 0
diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart
index 2b2e9e0622..6848da0154 100644
--- a/examples/SPIN/read_restart/in.spin.write_restart
+++ b/examples/SPIN/read_restart/in.spin.write_restart
@@ -22,9 +22,9 @@ mass 1 58.93
set group all spin/random 31 1.72
velocity all create 100 4928459 rot yes dist gaussian
-pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0
+pair_style hybrid/overlay eam/alloy spin/exchange 4.0
pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co
-pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
+pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
neighbor 0.1 bin
neigh_modify every 10 check yes delay 20
diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp
index 3d5de8fb03..ab3bab2487 100644
--- a/src/SPIN/compute_spin.cpp
+++ b/src/SPIN/compute_spin.cpp
@@ -74,7 +74,7 @@ void ComputeSpin::init()
void ComputeSpin::compute_vector()
{
- int i, index;
+ int i;
int countsp, countsptot;
double mag[4], magtot[4];
double magenergy, magenergytot;
@@ -92,10 +92,7 @@ void ComputeSpin::compute_vector()
tempdenom = tempdenomtot = 0.0;
spintemperature = 0.0;
- double **x = atom->x;
int *mask = atom->mask;
- int *type = atom->type;
- imageint *image = atom->image;
double **sp = atom->sp;
double **fm = atom->fm;
double tx,ty,tz;
diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp
index aa017a12b8..c7f75b0cd4 100644
--- a/src/SPIN/fix_langevin_spin.cpp
+++ b/src/SPIN/fix_langevin_spin.cpp
@@ -117,7 +117,6 @@ void FixLangevinSpin::init()
{
// fix_langevin_spin has to be the last defined fix
- int after = 0;
int flag_force = 0;
int flag_lang = 0;
for (int i = 0; i < modify->nfix; i++) {
diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp
index d94103dd7f..7eafc92dfd 100644
--- a/src/SPIN/fix_nve_spin.cpp
+++ b/src/SPIN/fix_nve_spin.cpp
@@ -258,14 +258,11 @@ void FixNVESpin::init()
void FixNVESpin::initial_integrate(int vflag)
{
- double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy;
- double spi[3], fmi[3];
+ double dtfm;
double **x = atom->x;
double **v = atom->v;
double **f = atom->f;
- double **sp = atom->sp;
- double **fm = atom->fm;
double *rmass = atom->rmass;
double *mass = atom->mass;
int nlocal = atom->nlocal;
@@ -422,17 +419,11 @@ void FixNVESpin::pre_neighbor()
void FixNVESpin::ComputeInteractionsSpin(int i)
{
- const int nlocal = atom->nlocal;
double spi[3], fmi[3];
double **sp = atom->sp;
double **fm = atom->fm;
- int eflag = 1;
- int vflag = 0;
-
- int pair_compute_flag = 1;
-
// force computation for spin i
spi[0] = sp[i][0];
@@ -564,13 +555,12 @@ void FixNVESpin::AdvanceSingleSpin(int i)
int *sametag = atom->sametag;
double **sp = atom->sp;
double **fm = atom->fm;
- double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy,dts2;
+ double msq,scale,fm2,energy,dts2;
double cp[3],g[3];
cp[0] = cp[1] = cp[2] = 0.0;
g[0] = g[1] = g[2] = 0.0;
fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]);
- fmsq = sqrt(fm2);
energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]);
dts2 = dts*dts;
@@ -622,10 +612,8 @@ void FixNVESpin::AdvanceSingleSpin(int i)
void FixNVESpin::final_integrate()
{
- double dtfm,msq,scale,fm2,fmsq,energy;
- double cp[3],g[3];
+ double dtfm;
- double **x = atom->x;
double **v = atom->v;
double **f = atom->f;
double *rmass = atom->rmass;
diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h
index c7d88ef605..70781c6d8c 100644
--- a/src/SPIN/fix_nve_spin.h
+++ b/src/SPIN/fix_nve_spin.h
@@ -80,10 +80,10 @@ friend class PairSpin;
// stacking variables for sectoring algorithm
- int *stack_head; // index of first atom in backward_stacks
- int *stack_foot; // index of first atom in forward_stacks
- int *backward_stacks; // index of next atom in backward stack
- int *forward_stacks; // index of next atom in forward stack
+ int *stack_head; // index of first atom in backward_stacks
+ int *stack_foot; // index of first atom in forward_stacks
+ int *backward_stacks; // index of next atom in backward stack
+ int *forward_stacks; // index of next atom in forward stack
};
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 67984a6009..4ee5e87540 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -183,7 +183,6 @@ void FixPrecessionSpin::post_force(int vflag)
double **fm = atom->fm;
double spi[3], fmi[3];
const int nlocal = atom->nlocal;
- double scalar;
eflag = 0;
emag = 0.0;
diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp
index 8e1b961794..c89ddd085a 100755
--- a/src/SPIN/pair_spin_dmi.cpp
+++ b/src/SPIN/pair_spin_dmi.cpp
@@ -283,9 +283,9 @@ void PairSpinDmi::compute(int eflag, int vflag)
// compute magnetic and mechanical components of soc_dmi
if (rsq <= local_cut2) {
- compute_dmi(i,j,rsq,eij,fmi,spi,spj);
+ compute_dmi(i,j,eij,fmi,spj);
if (lattice_flag) {
- compute_dmi_mech(i,j,fi,spi,spj);
+ compute_dmi_mech(fi);
}
}
@@ -321,33 +321,25 @@ void PairSpinDmi::compute(int eflag, int vflag)
void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
{
-
- const int nlocal = atom->nlocal;
int *type = atom->type;
double **x = atom->x;
double **sp = atom->sp;
double local_cut2;
double xi[3], rij[3], eij[3];
- double spi[3], spj[3];
+ double spj[3];
- int iexchange, idmi, ineel, ime;
- int i,j,jj,inum,jnum,itype,jtype;
+ int i,j,jnum,itype,jtype;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq, inorm;
- inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
i = ilist[ii];
itype = type[i];
-
- spi[0] = sp[i][0];
- spi[1] = sp[i][1];
- spi[2] = sp[i][2];
xi[0] = x[i][0];
xi[1] = x[i][1];
@@ -378,7 +370,7 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype];
if (rsq <= local_cut2) {
- compute_dmi(i,j,rsq,eij,fmi,spi,spj);
+ compute_dmi(i,j,eij,fmi,spj);
}
}
@@ -389,7 +381,7 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3])
compute the dmi interaction between spin i and spin j
------------------------------------------------------------------------- */
-void PairSpinDmi::compute_dmi(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3])
+void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double spj[3])
{
int *type = atom->type;
int itype, jtype;
@@ -410,7 +402,7 @@ void PairSpinDmi::compute_dmi(int i, int j, double rsq, double eij[3], double fm
compute the mechanical force due to the dmi interaction between atom i and atom j
------------------------------------------------------------------------- */
-void PairSpinDmi::compute_dmi_mech(int i, int j, double fi[3], double spi[3], double spj[3])
+void PairSpinDmi::compute_dmi_mech(double fi[3])
{
fi[0] += 0.0;
fi[1] += 0.0;
diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h
index 108acf21e7..cbd234c192 100755
--- a/src/SPIN/pair_spin_dmi.h
+++ b/src/SPIN/pair_spin_dmi.h
@@ -37,8 +37,8 @@ class PairSpinDmi : public PairSpin {
void compute(int, int);
void compute_single_pair(int, double *);
- void compute_dmi(int, int, double, double *, double *, double *, double *);
- void compute_dmi_mech(int, int, double *, double *, double *);
+ void compute_dmi(int, int, double *, double *, double *);
+ void compute_dmi_mech(double *);
void write_restart(FILE *);
void read_restart(FILE *);
diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp
index 04504cfe12..36708293f7 100755
--- a/src/SPIN/pair_spin_exchange.cpp
+++ b/src/SPIN/pair_spin_exchange.cpp
@@ -140,7 +140,7 @@ void PairSpinExchange::coeff(int narg, char **arg)
}
/* ----------------------------------------------------------------------
- init specific to this pair style
+ init specific to this pair style
------------------------------------------------------------------------- */
void PairSpinExchange::init_style()
@@ -273,7 +273,7 @@ void PairSpinExchange::compute(int eflag, int vflag)
// compute exchange interaction
if (rsq <= local_cut2) {
- compute_exchange(i,j,rsq,fmi,spi,spj);
+ compute_exchange(i,j,rsq,fmi,spj);
if (lattice_flag) {
compute_exchange_mech(i,j,rsq,eij,fi,spi,spj);
}
@@ -316,22 +316,19 @@ void PairSpinExchange::compute(int eflag, int vflag)
void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
{
- const int nlocal = atom->nlocal;
int *type = atom->type;
double **x = atom->x;
double **sp = atom->sp;
double local_cut2;
double xi[3], rij[3];
- double spi[3], spj[3];
+ double spj[3];
- int iexchange, idmi, ineel, ime;
- int i,j,jj,inum,jnum,itype,jtype;
+ int i,j,jnum,itype,jtype;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq;
- inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
@@ -339,10 +336,6 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
i = ilist[ii];
itype = type[i];
- spi[0] = sp[i][0];
- spi[1] = sp[i][1];
- spi[2] = sp[i][2];
-
xi[0] = x[i][0];
xi[1] = x[i][1];
xi[2] = x[i][2];
@@ -367,7 +360,7 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
if (rsq <= local_cut2) {
- compute_exchange(i,j,rsq,fmi,spi,spj);
+ compute_exchange(i,j,rsq,fmi,spj);
}
}
@@ -378,7 +371,7 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3])
compute exchange interaction between spins i and j
------------------------------------------------------------------------- */
-void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3])
+void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spj[3])
{
int *type = atom->type;
int itype, jtype;
diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h
index 07536a18bd..89b35c1bd8 100755
--- a/src/SPIN/pair_spin_exchange.h
+++ b/src/SPIN/pair_spin_exchange.h
@@ -37,7 +37,7 @@ class PairSpinExchange : public PairSpin {
void compute(int, int);
void compute_single_pair(int, double *);
- void compute_exchange(int, int, double, double *, double *, double *);
+ void compute_exchange(int, int, double, double *, double *);
void compute_exchange_mech(int, int, double, double *, double *, double *, double *);
void write_restart(FILE *);
diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp
index f01fd23dd5..cbc8ae3cd1 100755
--- a/src/SPIN/pair_spin_me.cpp
+++ b/src/SPIN/pair_spin_me.cpp
@@ -282,7 +282,7 @@ void PairSpinMe::compute(int eflag, int vflag)
// compute me interaction
if (rsq <= local_cut2) {
- compute_me(i,j,rsq,eij,fmi,spi,spj);
+ compute_me(i,j,rsq,eij,fmi,spj);
if (lattice_flag) {
compute_me_mech(i,j,fi,spi,spj);
}
@@ -320,23 +320,19 @@ void PairSpinMe::compute(int eflag, int vflag)
void PairSpinMe::compute_single_pair(int ii, double fmi[3])
{
-
- const int nlocal = atom->nlocal;
int *type = atom->type;
double **x = atom->x;
double **sp = atom->sp;
double local_cut2;
double xi[3], rij[3], eij[3];
- double spi[3], spj[3];
+ double spj[3];
- int iexchange, idmi, ineel, ime;
- int i,j,jj,inum,jnum,itype,jtype;
+ int i,j,jnum,itype,jtype;
int *ilist,*jlist,*numneigh,**firstneigh;
double rsq, inorm;
- inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
@@ -344,10 +340,6 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3])
i = ilist[ii];
itype = type[i];
- spi[0] = sp[i][0];
- spi[1] = sp[i][1];
- spi[2] = sp[i][2];
-
xi[0] = x[i][0];
xi[1] = x[i][1];
xi[2] = x[i][2];
@@ -378,7 +370,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3])
eij[2] = inorm*rij[2];
if (rsq <= local_cut2) {
- compute_me(i,j,rsq,eij,fmi,spi,spj);
+ compute_me(i,j,rsq,eij,fmi,spj);
}
}
@@ -386,7 +378,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3])
/* ---------------------------------------------------------------------- */
-void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3])
+void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[3], double spj[3])
{
int *type = atom->type;
int itype, jtype;
diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h
index 7875461166..bfbfe213ad 100755
--- a/src/SPIN/pair_spin_me.h
+++ b/src/SPIN/pair_spin_me.h
@@ -37,7 +37,7 @@ class PairSpinMe : public PairSpin {
void compute(int, int);
void compute_single_pair(int, double *);
- void compute_me(int, int, double, double *, double *, double *, double *);
+ void compute_me(int, int, double, double *, double *, double *);
void compute_me_mech(int, int, double *, double *, double *);
void write_restart(FILE *);
diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp
index fdb95a3fc3..7ada406b82 100755
--- a/src/SPIN/pair_spin_neel.cpp
+++ b/src/SPIN/pair_spin_neel.cpp
@@ -326,7 +326,6 @@ void PairSpinNeel::compute(int eflag, int vflag)
void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
{
- const int nlocal = atom->nlocal;
int *type = atom->type;
double **x = atom->x;
double **sp = atom->sp;
@@ -335,13 +334,11 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
double xi[3], rij[3], eij[3];
double spi[3], spj[3];
- int iexchange, idmi, ineel, ime;
- int i,j,jj,inum,jnum,itype,jtype;
+ int i,j,jnum,itype,jtype;
int *ilist,*jlist,*numneigh,**firstneigh;
- double rsq, rd, inorm;
+ double rsq, inorm;
- inum = list->inum;
ilist = list->ilist;
numneigh = list->numneigh;
firstneigh = list->firstneigh;
@@ -379,6 +376,9 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3])
rij[2] = x[j][2] - xi[2];
rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2];
inorm = 1.0/sqrt(rsq);
+ eij[0] = inorm*rij[0];
+ eij[1] = inorm*rij[1];
+ eij[2] = inorm*rij[2];
if (rsq <= local_cut2) {
compute_neel(i,j,rsq,eij,fmi,spi,spj);
--
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