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fleur
fleur
Commits
277cf742
Commit
277cf742
authored
May 24, 2018
by
Gregor Michalicek
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Rearrange some calculations in rdmft/rdmft.F90 to avoid redundancy
parent
32104ba7
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rdmft/rdmft.F90
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rdmft/rdmft.F90
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277cf742
...
@@ -122,10 +122,19 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
...
@@ -122,10 +122,19 @@ 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
,&
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
)))
0
,
-1.0
,
0.0
,
.FALSE.
,
singleStateDen
,
TRIM
(
ADJUSTL
(
filename
)))
END
IF
END
IF
! For each state calculate Integral over other potential contributions 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
END
DO
END
DO
END
DO
END
DO
END
DO
END
DO
! Construct exchange matrix in the basis of eigenstates
! TODO!!!!!
DO
WHILE
(
.NOT.
converged
)
DO
WHILE
(
.NOT.
converged
)
! Calculate overall density with current occupation numbers (don't forget core electron density)
! Calculate overall density with current occupation numbers (don't forget core electron density)
...
@@ -176,17 +185,10 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
...
@@ -176,17 +185,10 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
potDenInt
=
0.0
potDenInt
=
0.0
CALL
int_nv
(
1
,
stars
,
vacuum
,
atoms
,
sphhar
,
cell
,
sym
,
input
,
oneD
,
overallVCoul
,
singleStateDen
,
potDenInt
)
! Is there a problem with a second spin?!
CALL
int_nv
(
1
,
stars
,
vacuum
,
atoms
,
sphhar
,
cell
,
sym
,
input
,
oneD
,
overallVCoul
,
singleStateDen
,
potDenInt
)
! Is there a problem with a second spin?!
overallVCoulSSDen
(
iBand
,
ikpt
,
jsp
)
=
potDenInt
overallVCoulSSDen
(
iBand
,
ikpt
,
jsp
)
=
potDenInt
! For each state calculate Integral over other potential contributions 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
END
DO
END
DO
END
DO
END
DO
END
DO
END
DO
! Construct exchange matrix in the basis of eigenstates
! Optimize occupation numbers
! Optimize occupation numbers
! Check convergence of occupation numbers and set "converged" flag
! Check convergence of occupation numbers and set "converged" flag
...
...
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