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fleur
fleur
Commits
f3069f7f
Commit
f3069f7f
authored
Feb 28, 2019
by
Matthias Redies
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mt_to_grid has no more nsp
parent
548e2d2b
Changes
4
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4 changed files
with
8 additions
and
7 deletions
+8
-7
vgen/mt_tofrom_grid.F90
vgen/mt_tofrom_grid.F90
+4
-3
vgen/rotate_mt_den_tofrom_local.f90
vgen/rotate_mt_den_tofrom_local.f90
+2
-2
vgen/vmt_xc.F90
vgen/vmt_xc.F90
+1
-1
xc-pot/libxc_postprocess_gga.f90
xc-pot/libxc_postprocess_gga.f90
+1
-1
No files found.
vgen/mt_tofrom_grid.F90
View file @
f3069f7f
...
...
@@ -45,7 +45,7 @@ CONTAINS
END
IF
END
SUBROUTINE
init_mt_grid
SUBROUTINE
mt_to_grid
(
xcpot
,
jspins
,
atoms
,
sphhar
,
den_mt
,
n
sp
,
n
,
grad
,
ch
)
SUBROUTINE
mt_to_grid
(
xcpot
,
jspins
,
atoms
,
sphhar
,
den_mt
,
n
,
grad
,
ch
)
USE
m_grdchlh
USE
m_mkgylm
IMPLICIT
NONE
...
...
@@ -53,7 +53,7 @@ CONTAINS
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
REAL
,
INTENT
(
IN
)
::
den_mt
(:,
0
:,
:)
INTEGER
,
INTENT
(
IN
)
::
n
,
jspins
,
nsp
INTEGER
,
INTENT
(
IN
)
::
n
,
jspins
REAL
,
INTENT
(
OUT
),
OPTIONAL
::
ch
(:,
:)
TYPE
(
t_gradients
),
INTENT
(
INOUT
)::
grad
...
...
@@ -61,9 +61,10 @@ CONTAINS
REAL
,
ALLOCATABLE
::
chdr
(:,
:),
chdt
(:,
:),
chdf
(:,
:),
ch_tmp
(:,
:)
REAL
,
ALLOCATABLE
::
chdrr
(:,
:),
chdtt
(:,
:),
chdff
(:,
:),
chdtf
(:,
:)
REAL
,
ALLOCATABLE
::
chdrt
(:,
:),
chdrf
(:,
:)
INTEGER
::
nd
,
lh
,
js
,
jr
,
kt
,
k
INTEGER
::
nd
,
lh
,
js
,
jr
,
kt
,
k
,
nsp
nd
=
atoms
%
ntypsy
(
SUM
(
atoms
%
neq
(:
n
-
1
))
+
1
)
nsp
=
atoms
%
nsp
()
ALLOCATE
(
chlh
(
atoms
%
jmtd
,
0
:
sphhar
%
nlhd
,
jspins
))
ALLOCATE
(
ch_tmp
(
nsp
,
jspins
))
...
...
vgen/rotate_mt_den_tofrom_local.f90
View file @
f3069f7f
...
...
@@ -34,7 +34,7 @@ CONTAINS
CALL
init_mt_grid
(
nsp
,
4
,
atoms
,
sphhar
,
xcpot
,
sym
)
DO
n
=
1
,
atoms
%
ntype
CALL
mt_to_grid
(
xcpot
,
4
,
atoms
,
sphhar
,
den
%
mt
(:,
0
:,
n
,:),
n
sp
,
n
,
grad
,
ch
)
CALL
mt_to_grid
(
xcpot
,
4
,
atoms
,
sphhar
,
den
%
mt
(:,
0
:,
n
,:),
n
,
grad
,
ch
)
DO
imesh
=
1
,
nsp
*
atoms
%
jri
(
n
)
rho_11
=
ch
(
imesh
,
1
)
...
...
@@ -112,7 +112,7 @@ CONTAINS
CALL
init_mt_grid
(
nsp
,
4
,
atoms
,
sphhar
,
xcpot
,
sym
)
DO
n
=
1
,
atoms
%
ntype
CALL
mt_to_grid
(
xcpot
,
4
,
atoms
,
sphhar
,
vtot
%
mt
(:,
0
:,
n
,:),
n
sp
,
n
,
grad
,
ch
)
CALL
mt_to_grid
(
xcpot
,
4
,
atoms
,
sphhar
,
vtot
%
mt
(:,
0
:,
n
,:),
n
,
grad
,
ch
)
DO
imesh
=
1
,
nsp
*
atoms
%
jri
(
n
)
vup
=
ch
(
imesh
,
1
)
vdown
=
ch
(
imesh
,
2
)
...
...
vgen/vmt_xc.F90
View file @
f3069f7f
...
...
@@ -99,7 +99,7 @@ CONTAINS
#endif
DO
n
=
n_start
,
atoms
%
ntype
,
n_stride
CALL
mt_to_grid
(
xcpot
,
input
%
jspins
,
atoms
,
sphhar
,
den
%
mt
(:,
0
:,
n
,:),
n
sp
,
n
,
grad
,
ch
)
CALL
mt_to_grid
(
xcpot
,
input
%
jspins
,
atoms
,
sphhar
,
den
%
mt
(:,
0
:,
n
,:),
n
,
grad
,
ch
)
!
! calculate the ex.-cor. potential
CALL
xcpot
%
get_vxc
(
input
%
jspins
,
ch
(:
nsp
*
atoms
%
jri
(
n
),:),
v_xc
(:
nsp
*
atoms
%
jri
(
n
),:),
v_x
(:
nsp
*
atoms
%
jri
(
n
),:),
grad
)
...
...
xc-pot/libxc_postprocess_gga.f90
View file @
f3069f7f
...
...
@@ -31,7 +31,7 @@ CONTAINS
vsigma_mt
(
i
,:,:)
=
vsigma_mt
(
i
,:,:)
*
atoms
%
rmsh
(
i
,
n
)
**
2
ENDDO
ALLOCATE
(
grad_vsigma
%
gr
(
3
,
nsp
,
n_sigma
))
CALL
mt_to_grid
(
xcpot
,
n_sigma
,
atoms
,
sphhar
,
vsigma_mt
,
n
sp
/
atoms
%
jmtd
,
n
,
grad
=
grad_vsigma
)
CALL
mt_to_grid
(
xcpot
,
n_sigma
,
atoms
,
sphhar
,
vsigma_mt
,
n
,
grad
=
grad_vsigma
)
CALL
libxc_postprocess_gga
(
transpose
(
grad
%
vsigma
),
grad
,
grad_vsigma
,
v_xc
)
END
SUBROUTINE
libxc_postprocess_gga_mt
...
...
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