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Tadah
MLIP
Commits
e72c3482
Commit
e72c3482
authored
3 months ago
by
mkirsz
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units updated for printing
parent
4aa3839d
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1 merge request
!17
Fix bug when reading stress with vaspreader. Added T to structure and adjusted...
Pipeline
#49593
passed
3 months ago
Stage: build_debug
Stage: run_unit_tests
Stage: build_release
Stage: trigger
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1 changed file
include/tadah/mlip/design_matrix/design_matrix.h
+2
-2
2 additions, 2 deletions
include/tadah/mlip/design_matrix/design_matrix.h
with
2 additions
and
2 deletions
include/tadah/mlip/design_matrix/design_matrix.h
+
2
−
2
View file @
e72c3482
...
...
@@ -294,7 +294,7 @@ private:
if
(
stress
)
{
for
(
size_t
j
=
0
;
j
<
6
;
++
j
)
{
s_std_dev
[
j
]
=
svec
.
col
(
j
).
std_dev
(
svec
.
col
(
j
).
mean
(),
svec
.
col
(
j
).
size
()
-
1
);
if
(
verbose
)
std
::
cout
<<
"Stress standard deviation (eV): "
<<
s_std_dev
[
j
]
<<
std
::
endl
;
if
(
verbose
)
std
::
cout
<<
"Stress standard deviation (eV
/A^3
): "
<<
s_std_dev
[
j
]
<<
std
::
endl
;
}
}
...
...
@@ -314,7 +314,7 @@ private:
// e_std_dev has units of energy
// f_std_dev has units of inverse distance
f_std_dev
=
fvec
.
std_dev
(
fvec
.
mean
(),
fvec
.
size
()
-
1
);
if
(
verbose
)
std
::
cout
<<
"Force standard deviation (
1/A
): "
<<
f_std_dev
<<
std
::
endl
;
if
(
verbose
)
std
::
cout
<<
"Force standard deviation (
A^-1
): "
<<
f_std_dev
<<
std
::
endl
;
}
config
.
add
(
"ESTDEV"
,
e_std_dev
);
...
...
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