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fleur
fleur
Commits
b2bcd99e
Commit
b2bcd99e
authored
May 22, 2018
by
Gregor Michalicek
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Calculate overall density in rdmft/rdmft.F90
parent
720a517d
Changes
2
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2 changed files
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24 additions
and
3 deletions
+24
-3
rdmft/CMakeLists.txt
rdmft/CMakeLists.txt
+1
-1
rdmft/rdmft.F90
rdmft/rdmft.F90
+23
-2
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rdmft/CMakeLists.txt
View file @
b2bcd99e
set
(
fleur_F77
${
fleur_F77
}
)
set
(
fleur_F90
${
fleur_F90
}
rdmft/rdmft.
f
90
rdmft/rdmft.
F
90
)
rdmft/rdmft.
f
90
→
rdmft/rdmft.
F
90
View file @
b2bcd99e
...
...
@@ -16,6 +16,11 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
USE
m_constants
USE
m_cdnval
USE
m_cdn_io
USE
m_cdncore
USE
m_qfix
#ifdef CPP_MPI
USE
m_mpi_bc_potden
#endif
IMPLICIT
NONE
...
...
@@ -39,11 +44,12 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
INTEGER
,
INTENT
(
IN
)
::
eig_id
TYPE
(
t_cdnvalJob
)
::
cdnvalJob
TYPE
(
t_potden
)
::
singleStateDen
TYPE
(
t_potden
)
::
singleStateDen
,
overallDen
TYPE
(
t_regionCharges
)
::
regCharges
TYPE
(
t_dos
)
::
dos
TYPE
(
t_moments
)
::
moments
INTEGER
::
jspin
,
ikpt
,
iBand
,
jsp
INTEGER
::
jspin
,
ikpt
,
iBand
,
jsp
,
jspmax
REAL
::
fix
LOGICAL
::
converged
CHARACTER
(
LEN
=
20
)
::
filename
...
...
@@ -101,6 +107,21 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
DO
WHILE
(
.NOT.
converged
)
! Calculate overall density with current occupation numbers (don't forget core electron density)
jspmax
=
input
%
jspins
IF
(
noco
%
l_mperp
)
jspmax
=
1
DO
jspin
=
1
,
jspmax
CALL
cdnvalJob
%
init
(
mpi
,
input
,
kpts
,
banddos
,
noco
,
results
,
jspin
)
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
CALL
cdncore
(
results
,
mpi
,
dimension
,
oneD
,
input
,
vacuum
,
noco
,
sym
,&
stars
,
cell
,
sphhar
,
atoms
,
vTot
,
overallDen
,
moments
)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
overallDen
,
noco
%
l_noco
,
.TRUE.
,
.true.
,
fix
)
END
IF
#ifdef CPP_MPI
CALL
mpi_bc_potden
(
mpi
,
stars
,
sphhar
,
atoms
,
input
,
vacuum
,
oneD
,
noco
,
overallDen
)
#endif
! Calculate Coulomb potential for overall density (+including external potential)
...
...
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