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fleur
fleur
Commits
0f0329ab
Commit
0f0329ab
authored
May 03, 2017
by
Daniel Wortmann
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Bugfix: IO of core charge
parent
a14a5ef7
Changes
2
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2 changed files
with
10 additions
and
10 deletions
+10
-10
io/cdn_io.F90
io/cdn_io.F90
+6
-6
io/cdnpot_io_hdf.F90
io/cdnpot_io_hdf.F90
+4
-4
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io/cdn_io.F90
View file @
0f0329ab
...
...
@@ -656,9 +656,9 @@ MODULE m_cdn_io
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_dimension
),
INTENT
(
IN
)
::
DIMENSION
REAL
,
INTENT
(
OUT
)
::
rhcs
(
atoms
%
jmtd
,
atoms
%
ntype
,
DIMENSION
%
jspd
)
REAL
,
INTENT
(
OUT
)
::
tecs
(
atoms
%
ntype
,
DIMENSION
%
jspd
)
REAL
,
INTENT
(
OUT
)
::
qints
(
atoms
%
ntype
,
DIMENSION
%
jspd
)
REAL
,
INTENT
(
OUT
)
::
rhcs
(
:,:,:)
!(
atoms%jmtd,atoms%ntype,DIMENSION%jspd)
REAL
,
INTENT
(
OUT
)
::
tecs
(
:,:)
!(
atoms%ntype,DIMENSION%jspd)
REAL
,
INTENT
(
OUT
)
::
qints
(
:,:)
!(
atoms%ntype,DIMENSION%jspd)
INTEGER
::
mode
,
iUnit
,
iSpin
,
iAtom
,
i
LOGICAL
::
l_exist
...
...
@@ -729,9 +729,9 @@ MODULE m_cdn_io
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_dimension
),
INTENT
(
IN
)
::
DIMENSION
REAL
,
INTENT
(
IN
)
::
rhcs
(
atoms
%
jmtd
,
atoms
%
ntype
,
DIMENSION
%
jspd
)
REAL
,
INTENT
(
IN
)
::
tecs
(
atoms
%
ntype
,
DIMENSION
%
jspd
)
REAL
,
INTENT
(
IN
)
::
qints
(
atoms
%
ntype
,
DIMENSION
%
jspd
)
REAL
,
INTENT
(
IN
)
::
rhcs
(
:,:,:)
!(
atoms%jmtd,atoms%ntype,DIMENSION%jspd)
REAL
,
INTENT
(
IN
)
::
tecs
(
:,:)
!(
atoms%ntype,DIMENSION%jspd)
REAL
,
INTENT
(
IN
)
::
qints
(
:,:)
!(
atoms%ntype,DIMENSION%jspd)
INTEGER
::
mode
,
iUnit
,
iSpin
,
iAtom
,
i
...
...
io/cdnpot_io_hdf.F90
View file @
0f0329ab
...
...
@@ -2449,9 +2449,9 @@ MODULE m_cdnpot_io_hdf
TYPE
(
t_dimension
),
INTENT
(
IN
)
::
DIMENSION
INTEGER
(
HID_T
),
INTENT
(
IN
)
::
fileID
REAL
,
INTENT
(
IN
)
::
rhcs
(
atoms
%
jmtd
,
atoms
%
ntype
,
DIMENSION
%
jspd
)
REAL
,
INTENT
(
IN
)
::
tecs
(
atoms
%
ntype
,
DIMENSION
%
jspd
)
REAL
,
INTENT
(
IN
)
::
qints
(
atoms
%
ntype
,
DIMENSION
%
jspd
)
REAL
,
INTENT
(
IN
)
::
rhcs
(
:,:,:)
!(dimension%msh
,atoms%ntype,DIMENSION%jspd)
REAL
,
INTENT
(
IN
)
::
tecs
(
:,:)
!(
atoms%ntype,DIMENSION%jspd)
REAL
,
INTENT
(
IN
)
::
qints
(
:,:)
!(
atoms%ntype,DIMENSION%jspd)
INTEGER
hdfError
INTEGER
(
HID_T
)
cdncGroupID
,
rhcsSpaceID
,
rhcsSetID
...
...
@@ -2497,7 +2497,7 @@ MODULE m_cdnpot_io_hdf
CALL
h5screate_simple_f
(
3
,
dims
(:
3
),
rhcsSpaceID
,
hdfError
)
CALL
h5dcreate_f
(
cdncGroupID
,
"rhcs"
,
H5T_NATIVE_DOUBLE
,
rhcsSpaceID
,
rhcsSetID
,
hdfError
)
CALL
h5sclose_f
(
rhcsSpaceID
,
hdfError
)
CALL
io_write_real3
(
rhcsSetID
,(/
1
,
1
,
1
/),
dimsInt
(:
3
),
rhcs
)
CALL
io_write_real3
(
rhcsSetID
,(/
1
,
1
,
1
/),
dimsInt
(:
3
),
rhcs
(:
dimsInt
(
1
),:
dimsInt
(
2
),:
dimsInt
(
3
)
)
CALL
h5dclose_f
(
rhcsSetID
,
hdfError
)
dims
(:
2
)
=
(/
atoms
%
ntype
,
DIMENSION
%
jspd
/)
...
...
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