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fleur
fleur
Commits
ebbaf8ed
Commit
ebbaf8ed
authored
Aug 01, 2018
by
Matthias Redies
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Plain Diff
made banddos optional in cdnvalJob_init
parent
e7069eae
Changes
3
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3 changed files
with
7 additions
and
5 deletions
+7
-5
main/cdngen.F90
main/cdngen.F90
+1
-1
rdmft/rdmft.F90
rdmft/rdmft.F90
+1
-1
types/types_cdnval.f90
types/types_cdnval.f90
+5
-3
No files found.
main/cdngen.F90
View file @
ebbaf8ed
...
...
@@ -101,7 +101,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
jspmax
=
input
%
jspins
IF
(
noco
%
l_mperp
)
jspmax
=
1
DO
jspin
=
1
,
jspmax
CALL
cdnvalJob
%
init
(
mpi
,
input
,
kpts
,
banddos
,
noco
,
results
,
jspin
,
sliceplot
)
CALL
cdnvalJob
%
init
(
mpi
,
input
,
kpts
,
noco
,
results
,
jspin
,
sliceplot
,
banddos
)
CALL
cdnval
(
eig_id
,
mpi
,
kpts
,
jspin
,
noco
,
input
,
banddos
,
cell
,
atoms
,
enpara
,
stars
,
vacuum
,
dimension
,&
sphhar
,
sym
,
vTot
,
oneD
,
cdnvalJob
,
outDen
,
regCharges
,
dos
,
results
,
moments
,
coreSpecInput
,
mcd
,
slab
,
orbcomp
)
END
DO
...
...
rdmft/rdmft.F90
View file @
ebbaf8ed
...
...
@@ -144,7 +144,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
jspmax
=
input
%
jspins
IF
(
noco
%
l_mperp
)
jspmax
=
1
DO
jspin
=
1
,
jspmax
CALL
cdnvalJob
%
init
(
mpi
,
input
,
kpts
,
banddos
,
noco
,
results
,
jspin
)
CALL
cdnvalJob
%
init
(
mpi
,
input
,
kpts
,
noco
,
results
,
jspin
,
banddos
=
banddos
)
CALL
cdnval
(
eig_id
,
mpi
,
kpts
,
jsp
,
noco
,
input
,
banddos
,
cell
,
atoms
,
enpara
,
stars
,
vacuum
,
dimension
,&
sphhar
,
sym
,
vTot
,
oneD
,
cdnvalJob
,
overallDen
,
regCharges
,
dos
,
results
,
moments
)
END
DO
...
...
types/types_cdnval.f90
View file @
ebbaf8ed
...
...
@@ -445,7 +445,7 @@ SUBROUTINE orbcomp_init(thisOrbcomp,input,banddos,dimension,atoms,kpts)
END
SUBROUTINE
orbcomp_init
SUBROUTINE
cdnvalJob_init
(
thisCdnvalJob
,
mpi
,
input
,
kpts
,
banddos
,
noco
,
results
,
jspin
,
sliceplot
)
SUBROUTINE
cdnvalJob_init
(
thisCdnvalJob
,
mpi
,
input
,
kpts
,
noco
,
results
,
jspin
,
sliceplot
,
banddos
)
USE
m_types_setup
USE
m_types_kpts
...
...
@@ -458,10 +458,10 @@ SUBROUTINE cdnvalJob_init(thisCdnvalJob,mpi,input,kpts,banddos,noco,results,jspi
TYPE
(
t_mpi
),
INTENT
(
IN
)
::
mpi
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_kpts
),
INTENT
(
IN
)
::
kpts
TYPE
(
t_banddos
),
INTENT
(
IN
)
::
banddos
TYPE
(
t_noco
),
INTENT
(
IN
)
::
noco
TYPE
(
t_results
),
INTENT
(
IN
)
::
results
TYPE
(
t_sliceplot
),
OPTIONAL
,
INTENT
(
IN
)
::
sliceplot
TYPE
(
t_banddos
),
OPTIONAL
,
INTENT
(
IN
)
::
banddos
INTEGER
,
INTENT
(
IN
)
::
jspin
...
...
@@ -503,7 +503,9 @@ SUBROUTINE cdnvalJob_init(thisCdnvalJob,mpi,input,kpts,banddos,noco,results,jspi
END
IF
END
DO
IF
(
banddos
%
dos
)
thisCdnvalJob
%
noccbd
(
ikpt
)
=
results
%
neig
(
ikpt
,
jsp
)
IF
(
PRESENT
(
banddos
))
THEN
IF
(
banddos
%
dos
)
thisCdnvalJob
%
noccbd
(
ikpt
)
=
results
%
neig
(
ikpt
,
jsp
)
END
IF
thisCdnvalJob
%
nStart
(
ikpt
)
=
1
thisCdnvalJob
%
nEnd
(
ikpt
)
=
thisCdnvalJob
%
noccbd
(
ikpt
)
...
...
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