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fleur
fleur
Commits
efa283d7
Commit
efa283d7
authored
Oct 05, 2018
by
Matthias Redies
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allocate temporary gradients
parent
d1562780
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1
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vgen/vmt_xc.F90
vgen/vmt_xc.F90
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vgen/vmt_xc.F90
View file @
efa283d7
...
...
@@ -81,7 +81,10 @@ CONTAINS
nsp
=
(
atoms
%
lmaxd
+1
+
MOD
(
atoms
%
lmaxd
+1
,
2
))
*
(
2
*
atoms
%
lmaxd
+1
)
ALLOCATE
(
ch
(
nsp
*
atoms
%
jmtd
,
input
%
jspins
))
IF
(
xcpot
%
needs_grad
())
CALL
xcpot
%
alloc_gradients
(
SIZE
(
ch
,
1
),
input
%
jspins
,
grad
)
IF
(
xcpot
%
needs_grad
())
THEN
CALL
xcpot
%
alloc_gradients
(
SIZE
(
ch
,
1
),
input
%
jspins
,
grad
)
CALL
xcpot
%
alloc_gradients
(
SIZE
(
ch
,
1
),
input
%
jspins
,
tmp_grad
)
ENDIF
CALL
init_mt_grid
(
nsp
,
input
%
jspins
,
atoms
,
sphhar
,
xcpot
,
sym
)
...
...
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