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fleur
fleur
Commits
ed2a1356
Commit
ed2a1356
authored
Jul 03, 2019
by
Matthias Redies
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Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop
parents
1a24857c
f929f647
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ed2a1356
...
...
@@ -991,13 +991,13 @@ MODULE m_cdn_io
SELECT
CASE
(
input
%
qfix
)
CASE
(
0
,
1
)
!just qfix the density
IF
(
mpi
%
irank
==
0
)
WRITE
(
6
,
*
)
"Using qfix to adjust density"
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
if
(
mpi
%
irank
==
0
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
den
,
noco
%
l_noco
,
mpi
%
isize
==
1
,
force_fix
=
.TRUE.
,
fix
=
fix
)
CASE
(
2
,
3
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
if
(
mpi
%
irank
==
0
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
den
,
noco
%
l_noco
,
mpi
%
isize
==
1
,
force_fix
=
.TRUE.
,
fix
=
fix
,
fix_pw_only
=
.true.
)
CASE
(
4
,
5
)
CALL
fix_by_gaussian
(
shifts
,
atoms
,
stars
,
mpi
,
sym
,
vacuum
,
sphhar
,
input
,
oned
,
cell
,
noco
,
den
)
if
(
mpi
%
irank
==
0
)
CALL
fix_by_gaussian
(
shifts
,
atoms
,
stars
,
mpi
,
sym
,
vacuum
,
sphhar
,
input
,
oned
,
cell
,
noco
,
den
)
CASE
default
CALL
judft_error
(
"Wrong choice of qfix in input"
)
END
SELECT
...
...
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