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fleur
fleur
Commits
c3df2569
Commit
c3df2569
authored
Nov 27, 2018
by
Gregor Michalicek
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Reimplemented normalization of vCoul%pw_w
...in vgen_finalize to make Daniel happy.
parent
61d66dbc
Changes
2
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2 changed files
with
11 additions
and
7 deletions
+11
-7
main/vgen.F90
main/vgen.F90
+1
-4
vgen/vgen_finalize.F90
vgen/vgen_finalize.F90
+10
-3
No files found.
main/vgen.F90
View file @
c3df2569
...
...
@@ -55,8 +55,6 @@ CONTAINS
TYPE
(
t_potden
)
::
workden
,
denRot
INTEGER
::
ispin
,
i
if
(
mpi
%
irank
==
0
)
WRITE
(
6
,
FMT
=
8000
)
8000
FORMAT
(
/
,
/
,
t10
,
' p o t e n t i a l g e n e r a t o r'
,
/
)
...
...
@@ -81,7 +79,6 @@ CONTAINS
CALL
vCoul
%
copy_both_spin
(
vTot
)
vCoul
%
mt
(:,:,:,
input
%
jspins
)
=
vCoul
%
mt
(:,:,:,
1
)
IF
(
noco
%
l_noco
)
THEN
CALL
denRot
%
init
(
stars
,
atoms
,
sphhar
,
vacuum
,
input
%
jspins
,
noco
%
l_noco
,
0
)
denRot
=
den
...
...
@@ -92,7 +89,7 @@ CONTAINS
obsolete
,
cell
,
oneD
,
sliceplot
,
mpi
,
noco
,
den
,
denRot
,
vTot
,
vx
,
results
)
!ToDo, check if this is needed for more potentials as well...
CALL
vgen_finalize
(
atoms
,
stars
,
vacuum
,
sym
,
noco
,
input
,
vTot
,
denRot
)
CALL
vgen_finalize
(
atoms
,
stars
,
vacuum
,
sym
,
noco
,
input
,
vTot
,
vCoul
,
denRot
)
!DEALLOCATE(vcoul%pw_w)
CALL
bfield
(
input
,
noco
,
atoms
,
field
,
vTot
)
...
...
vgen/vgen_finalize.F90
View file @
c3df2569
...
...
@@ -6,7 +6,7 @@
MODULE
m_vgen_finalize
USE
m_juDFT
CONTAINS
SUBROUTINE
vgen_finalize
(
atoms
,
stars
,
vacuum
,
sym
,
noco
,
input
,
vTot
,
denRot
)
SUBROUTINE
vgen_finalize
(
atoms
,
stars
,
vacuum
,
sym
,
noco
,
input
,
vTot
,
vCoul
,
denRot
)
! ***********************************************************
! FLAPW potential generator *
! ***********************************************************
...
...
@@ -24,7 +24,7 @@ CONTAINS
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
vTot
,
denRot
TYPE
(
t_potden
),
INTENT
(
INOUT
)
::
vTot
,
vCoul
,
denRot
! ..
! .. Local Scalars ..
INTEGER
i
,
js
,
n
...
...
@@ -37,7 +37,7 @@ CONTAINS
ENDDO
ENDDO
! js =1,input%jspins
! Rescale pw_w with number of stars
! Rescale
vTot%
pw_w with number of stars
IF
(
.NOT.
noco
%
l_noco
)
THEN
DO
js
=
1
,
SIZE
(
vtot
%
pw_w
,
2
)
DO
i
=
1
,
stars
%
ng3
...
...
@@ -48,6 +48,13 @@ CONTAINS
CALL
vmatgen
(
stars
,
atoms
,
vacuum
,
sym
,
input
,
denRot
,
vTot
)
ENDIF
! Rescale vCoul%pw_w with number of stars
DO
js
=
1
,
SIZE
(
vCoul
%
pw_w
,
2
)
DO
i
=
1
,
stars
%
ng3
vcoul
%
pw_w
(
i
,
js
)
=
vcoul
%
pw_w
(
i
,
js
)
/
stars
%
nstr
(
i
)
!this normalization is needed for gw
END
DO
END
DO
!Copy first vacuum into second vacuum if this was not calculated before
IF
(
vacuum
%
nvac
==
1
)
THEN
vTot
%
vacz
(:,
2
,:)
=
vTot
%
vacz
(:,
1
,:)
...
...
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