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Tadah
MLIP
Commits
67bcf653
Commit
67bcf653
authored
10 months ago
by
Marcin Kirsz
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fill_T start argument
parent
55664ced
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Pipeline
#37574
passed
10 months ago
Stage: build.debug
Stage: run.unit.tests
Stage: build_release
Stage: trigger
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design_matrix/design_matrix.h
+3
-3
3 additions, 3 deletions
design_matrix/design_matrix.h
with
3 additions
and
3 deletions
design_matrix/design_matrix.h
+
3
−
3
View file @
67bcf653
...
@@ -69,7 +69,7 @@ class DesignMatrix : public DesignMatrixBase {
...
@@ -69,7 +69,7 @@ class DesignMatrix : public DesignMatrixBase {
F
f
;
F
f
;
phi_type
Phi
;
phi_type
Phi
;
t_type
T
;
t_type
T
;
t_type
Tlabels
;
// 0-Energy, 1-Force, 2-Stress
t_type
Tlabels
;
// 0-Energy, 1-Force, 2-Stress
// TODO should be array of int not double
bool
scale
=
true
;
// Control escale,fscale,sscale
bool
scale
=
true
;
// Control escale,fscale,sscale
double
e_std_dev
=
1
;
double
e_std_dev
=
1
;
...
@@ -194,8 +194,8 @@ class DesignMatrix : public DesignMatrixBase {
...
@@ -194,8 +194,8 @@ class DesignMatrix : public DesignMatrixBase {
f
.
calc_phi_stress_rows
(
Phi
,
row
,
sscale_arr
,
st
,
st_d
);
f
.
calc_phi_stress_rows
(
Phi
,
row
,
sscale_arr
,
st
,
st_d
);
}
}
}
}
void
fill_T
(
const
StructureDB
&
stdb
)
{
void
fill_T
(
const
StructureDB
&
stdb
,
size_t
start
=
0
)
{
size_t
j
=
0
;
size_t
j
=
start
;
for
(
size_t
s
=
0
;
s
<
stdb
.
size
();
++
s
)
{
for
(
size_t
s
=
0
;
s
<
stdb
.
size
();
++
s
)
{
double
escale
=
1
;
double
escale
=
1
;
...
...
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