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fleur
fleur
Commits
68b91cbc
Commit
68b91cbc
authored
May 24, 2018
by
Gregor Michalicek
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Broadcast singleStateDen in first part of rdmft/rdmft.F90
parent
592aef9b
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rdmft/rdmft.F90
View file @
68b91cbc
...
...
@@ -66,8 +66,6 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
ALLOCATE
(
overallVCoulSSDen
(
MAXVAL
(
results
%
neig
(
1
:
kpts
%
nkpt
,
1
:
input
%
jspins
)),
kpts
%
nkpt
,
input
%
jspins
))
ALLOCATE
(
vTotSSDen
(
MAXVAL
(
results
%
neig
(
1
:
kpts
%
nkpt
,
1
:
input
%
jspins
)),
kpts
%
nkpt
,
input
%
jspins
))
converged
=
.FALSE.
CALL
regCharges
%
init
(
input
,
atoms
)
CALL
dos
%
init
(
input
,
atoms
,
dimension
,
kpts
,
vacuum
)
CALL
moments
%
init
(
input
,
atoms
)
...
...
@@ -124,8 +122,11 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN_const
,
CDN_INPUT_DEN_const
,&
0
,
-1.0
,
0.0
,
.FALSE.
,
singleStateDen
,
TRIM
(
ADJUSTL
(
filename
)))
END
IF
#ifdef CPP_MPI
CALL
mpi_bc_potden
(
mpi
,
stars
,
sphhar
,
atoms
,
input
,
vacuum
,
oneD
,
noco
,
singleStateDen
)
#endif
! For each state calculate Integral over
other potential contributions
times single state density
! For each state calculate Integral over
KS effective potential
times single state density
potDenInt
=
0.0
CALL
int_nv
(
jsp
,
stars
,
vacuum
,
atoms
,
sphhar
,
cell
,
sym
,
input
,
oneD
,
vTot
,
singleStateDen
,
potDenInt
)
vTotSSDen
(
iBand
,
ikpt
,
jsp
)
=
potDenInt
...
...
@@ -136,7 +137,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
! Construct exchange matrix in the basis of eigenstates
! TODO!!!!!
converged
=
.FALSE.
DO
WHILE
(
.NOT.
converged
)
! Calculate overall density with current occupation numbers (don't forget core electron density)
...
...
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