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fleur
fleur
Commits
643a3f97
Commit
643a3f97
authored
Oct 02, 2018
by
Matthias Redies
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Plain Diff
fix indentanion, so merges work
parent
2347d607
Changes
2
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2 changed files
with
189 additions
and
191 deletions
+189
-191
vgen/vis_xc.F90
vgen/vis_xc.F90
+60
-60
vgen/vmt_xc.F90
vgen/vmt_xc.F90
+129
-131
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vgen/vis_xc.F90
View file @
643a3f97
...
...
@@ -69,7 +69,7 @@ CONTAINS
!calculate the ex.-cor energy density
IF
(
ALLOCATED
(
exc
%
pw_w
))
THEN
ALLOCATE
(
e_xc
(
SIZE
(
rho
,
1
),
1
)
);
e_xc
=
0.0
ALLOCATE
(
e_xc
(
SIZE
(
rho
,
1
),
1
)
);
e_xc
=
0.0
CALL
xcpot
%
get_exc
(
input
%
jspins
,
rho
,
e_xc
(:,
1
),
grad
)
CALL
pw_from_grid
(
xcpot
,
stars
,
.TRUE.
,
e_xc
,
exc
%
pw
,
exc
%
pw_w
)
ENDIF
...
...
vgen/vmt_xc.F90
View file @
643a3f97
...
...
@@ -64,7 +64,7 @@ CONTAINS
REAL
,
ALLOCATABLE
::
xcl
(:,:)
LOGICAL
::
lda_atom
(
atoms
%
ntype
),
l_libxc
!.....------------------------------------------------------------------
lda_atom
=
.FALSE.
;
l_libxc
=
.FALSE.
lda_atom
=
.FALSE.
;
l_libxc
=
.FALSE.
SELECT
TYPE
(
xcpot
)
TYPE
IS
(
t_xcpot_inbuild
)
lda_atom
=
xcpot
%
lda_atom
...
...
@@ -84,7 +84,6 @@ CONTAINS
CALL
init_mt_grid
(
nsp
,
input
%
jspins
,
atoms
,
sphhar
,
xcpot
,
sym
)
#ifdef CPP_MPI
n_start
=
mpi
%
irank
+1
n_stride
=
mpi
%
isize
...
...
@@ -119,7 +118,6 @@ CONTAINS
!Add postprocessing for libxc
IF
(
l_libxc
.AND.
xcpot
%
is_gga
())
CALL
libxc_postprocess_gga_mt
(
xcpot
,
atoms
,
sphhar
,
n
,
v_xc
,
grad
)
CALL
mt_from_grid
(
atoms
,
sphhar
,
nsp
,
n
,
input
%
jspins
,
v_xc
,
vxc
%
mt
(:,
0
:,
n
,:))
CALL
mt_from_grid
(
atoms
,
sphhar
,
nsp
,
n
,
input
%
jspins
,
v_x
,
vx
%
mt
(:,
0
:,
n
,:))
...
...
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