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fleur
fleur
Commits
82d6a296
Commit
82d6a296
authored
Sep 08, 2019
by
Henning Janssen
1
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Something seems to be broken with the mixing routines with LDA+U, ugly workaround for now
parent
215f278d
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main/mix.F90
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main/mix.F90
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82d6a296
...
...
@@ -79,12 +79,12 @@ contains
IF
(
ALL
(
inDen
%
mmpMat
(:,:,
1
:
atoms
%
n_u
,:)
==
0.0
))
THEN
l_densitymatrix
=
.FALSE.
inDen
%
mmpMat
(:,:,
1
:
atoms
%
n_u
,:)
=
outDen
%
mmpMat
(:,:,
1
:
atoms
%
n_u
,:)
if
(
mpi
%
irank
.ne.
0
)
inDen
%
mmpMat
(:,:,:,:)
=
0.0
if
(
mpi
%
irank
.ne.
0
)
inDen
%
mmpMat
(:,:,:,:)
=
0.0
ENDIF
ENDIF
CALL
timestart
(
"Reading of distances"
)
CALL
mixvector_init
(
mpi
%
mpi_comm
,
l_densitymatrix
,
oneD
,
input
,
vacuum
,
noco
,
sym
,
stars
,
cell
,
sphhar
,
atoms
)
CALL
mixvector_init
(
mpi
%
mpi_comm
,
.FALSE.
,
oneD
,
input
,
vacuum
,
noco
,
sym
,
stars
,
cell
,
sphhar
,
atoms
)
CALL
mixing_history_open
(
mpi
,
input
%
maxiter
)
...
...
@@ -146,14 +146,16 @@ contains
inDen
%
pw
=
0.0
;
inDen
%
mt
=
0.0
IF
(
ALLOCATED
(
inDen
%
vacz
))
inden
%
vacz
=
0.0
IF
(
ALLOCATED
(
inDen
%
vacxy
))
inden
%
vacxy
=
0.0
IF
(
ALLOCATED
(
inDen
%
mmpMat
)
.AND.
l_densitymatrix
)
inden
%
mmpMat
(:,:,
1
:
atoms
%
n_u
,:)
=
0.0
IF
(
ALLOCATED
(
inDen
%
mmpMat
)
.AND.
.FALSE.
)
inden
%
mmpMat
(:,:,
1
:
atoms
%
n_u
,:)
=
0.0
CALL
sm
(
it
)
%
to_density
(
inDen
)
IF
(
atoms
%
n_u
>
0.
AND
.
.NOT.
l_densitymatrix
.AND..NOT.
input
%
ldaulinmix
)
THEN
IF
(
atoms
%
n_u
>
0.
AND
.
.NOT.
input
%
ldaulinmix
)
THEN
!No density matrix was present
!but is now created...
inden
%
mmpMAT
(:,:,
1
:
atoms
%
n_u
,:)
=
outden
%
mmpMat
(:,:,
1
:
atoms
%
n_u
,:)
CALL
mixing_history_reset
(
mpi
)
CALL
mixvector_reset
()
IF
(
.NOT.
l_densitymatrix
)
THEN
CALL
mixing_history_reset
(
mpi
)
CALL
mixvector_reset
()
ENDIF
ENDIF
IF
(
atoms
%
n_hia
>
0
)
THEN
...
...
Henning Janssen
@janssen
mentioned in commit
8d204263
·
Sep 23, 2019
mentioned in commit
8d204263
mentioned in commit 8d2042635b3a8e47476c9c7cbbc029961da304c3
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