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Commits
77df507d
Commit
77df507d
authored
Jan 18, 2019
by
Matthias Redies
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change mpi interface
parent
64322b1a
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1
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3 deletions
+7
-3
xc-pot/metagga.F90
xc-pot/metagga.F90
+7
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xc-pot/metagga.F90
View file @
77df507d
...
...
@@ -398,7 +398,7 @@ CONTAINS
#endif
IF
(
mpi
%
irank
==
0
)
THEN
CALL
cdnmt
(
input
%
jspins
,
atoms
,
sphhar
,
noco
,
jsp_start
,
jsp_end
,&
CALL
cdnmt
(
mpi
,
input
%
jspins
,
atoms
,
sphhar
,
noco
,
jsp_start
,
jsp_end
,&
enpara
,
vTot
%
mt
(:,
0
,:,:),
denCoeffs
,
usdus
,
orb
,
denCoeffsOffdiag
,
moments
,
kinED
%
mt
)
IF
(
l_coreSpec
)
CALL
corespec_ddscs
(
jspin
,
input
%
jspins
)
DO
ispin
=
jsp_start
,
jsp_end
...
...
@@ -429,10 +429,14 @@ CONTAINS
call
zPrime
%
free
()
call
zPrime
%
init
(
zMat
)
do
basis_idx
=
1
,
size
(
lapw
%
gvec
,
dim
=
2
)
fac
=
kpt
(
dim_idx
)
+
lapw
%
gvec
(
dim_idx
,
basis_idx
,
1
)
zPrime
%
data_r
(
basis_idx
,:)
=
fac
*
zPrime
%
data_r
(
basis_idx
,:)
if
(
zPrime
%
l_real
)
then
zPrime
%
data_r
(
basis_idx
,:)
=
fac
*
zPrime
%
data_r
(
basis_idx
,:)
else
zPrime
%
data_c
(
basis_idx
,:)
=
fac
*
zPrime
%
data_c
(
basis_idx
,:)
endif
enddo
end
subroutine
set_zPrime
END
MODULE
m_metagga
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