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fleur
fleur
Commits
3f874fe8
Commit
3f874fe8
authored
Jun 14, 2018
by
Gregor Michalicek
1
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Always write out k-point list to out.xml
parent
f2771d78
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1 changed file
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31 additions
and
14 deletions
+31
-14
io/writeOutParameters.f90
io/writeOutParameters.f90
+31
-14
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io/writeOutParameters.f90
View file @
3f874fe8
...
...
@@ -12,25 +12,27 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
USE
m_xmlOutput
TYPE
(
t_mpi
),
INTENT
(
IN
)
::
mpi
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
TYPE
(
t_obsolete
),
INTENT
(
IN
)
::
obsolete
TYPE
(
t_kpts
),
INTENT
(
IN
)
::
kpts
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
TYPE
(
t_hybrid
),
INTENT
(
IN
)
::
hybrid
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_banddos
),
INTENT
(
IN
)
::
banddos
TYPE
(
t_sliceplot
),
INTENT
(
IN
)
::
sliceplot
CLASS
(
t_xcpot
),
INTENT
(
IN
)
::
xcpot
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
TYPE
(
t_obsolete
),
INTENT
(
IN
)
::
obsolete
TYPE
(
t_kpts
),
INTENT
(
IN
)
::
kpts
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
TYPE
(
t_hybrid
),
INTENT
(
IN
)
::
hybrid
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
TYPE
(
t_banddos
),
INTENT
(
IN
)
::
banddos
TYPE
(
t_sliceplot
),
INTENT
(
IN
)
::
sliceplot
CLASS
(
t_xcpot
),
INTENT
(
IN
)
::
xcpot
TYPE
(
t_noco
),
INTENT
(
IN
)
::
noco
TYPE
(
t_dimension
),
INTENT
(
IN
)
::
dimension
TYPE
(
t_enpara
),
INTENT
(
IN
)
::
enpara
TYPE
(
t_sphhar
),
INTENT
(
IN
)
::
sphhar
CHARACTER
(
LEN
=
20
)
::
attributes
(
7
)
INTEGER
::
i
REAL
::
sumWeight
CHARACTER
(
LEN
=
20
)
::
attributes
(
7
)
CALL
openXMLElementNoAttributes
(
'numericalParameters'
)
...
...
@@ -56,6 +58,21 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
CALL
writeXMLElementFormPoly
(
'bands'
,(/
'numbands'
/),&
attributes
(:
1
),
reshape
((/
9
,
8
/),(/
1
,
2
/)))
sumWeight
=
SUM
(
kpts
%
wtkpt
(:
kpts
%
nkpt
))
WRITE
(
attributes
(
1
),
'(f0.8)'
)
kpts
%
posScale
WRITE
(
attributes
(
2
),
'(f0.8)'
)
sumWeight
WRITE
(
attributes
(
3
),
'(i0)'
)
kpts
%
nkpt
CALL
openXMLElementFormPoly
(
'kPointList'
,(/
'posScale '
,
'weightScale'
,
'count '
/),&
attributes
(:
3
),
reshape
((/
8
,
11
,
5
,
10
,
10
,
5
/),(/
3
,
2
/)))
DO
i
=
1
,
kpts
%
nkpt
WRITE
(
attributes
(
1
),
'(f12.6)'
)
kpts
%
wtkpt
(
i
)
WRITE
(
attributes
(
2
),
'(f12.6)'
)
kpts
%
bk
(
1
,
i
)
WRITE
(
attributes
(
3
),
'(f12.6)'
)
kpts
%
bk
(
2
,
i
)
WRITE
(
attributes
(
4
),
'(f12.6)'
)
kpts
%
bk
(
3
,
i
)
CALL
writeXMLElementForm
(
'kPoint'
,
(/
'weight'
/),
attributes
(:
1
),
reshape
((/
6
,
12
/),(/
1
,
2
/)),
attributes
(
2
:
4
))
END
DO
CALL
closeXMLElement
(
'kPointList'
)
CALL
closeXMLElement
(
'numericalParameters'
)
END
SUBROUTINE
writeOutParameters
...
...
Gregor Michalicek
@micha
mentioned in issue
#165 (closed)
·
Jun 14, 2018
mentioned in issue
#165 (closed)
mentioned in issue #165
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