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fleur
fleur
Commits
a2458a0a
Commit
a2458a0a
authored
Sep 20, 2019
by
Henning Janssen
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Bugfix for HDF io in stden
parent
77d0ceee
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1
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optional/stden.f90
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optional/stden.f90
View file @
a2458a0a
...
...
@@ -51,7 +51,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
REAL
d
,
del
,
fix
,
h
,
r
,
rnot
,
z
,
bm
,
qdel
,
va
REAL
denz1
(
1
,
1
),
vacxpot
(
1
,
1
),
vacpot
(
1
,
1
)
INTEGER
i
,
ivac
,
iza
,
j
,
jr
,
k
,
n
,
n1
,
ispin
INTEGER
nw
,
ilo
,
natot
,
nat
INTEGER
nw
,
ilo
,
natot
,
nat
,
archiveType
! Local Arrays
REAL
,
ALLOCATABLE
::
vbar
(:,:)
...
...
@@ -208,9 +208,11 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
! Write superposed density onto density file
den
%
iter
=
0
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
CDN_ARCHIVE_TYPE_CDN1_const
,
CDN_INPUT_DEN_const
,&
1
,
-1.0
,
0.0
,
.TRUE.
,
den
)
archiveType
=
CDN_ARCHIVE_TYPE_CDN1_const
IF
(
noco
%
l_noco
)
archiveType
=
CDN_ARCHIVE_TYPE_NOCO_const
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
1
,
-1.0
,
0.0
,
.TRUE.
,
den
)
! Check continuity
IF
(
input
%
vchk
)
THEN
DO
ispin
=
1
,
input
%
jspins
...
...
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