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fleur
fleur
Commits
0e7a4ba2
Commit
0e7a4ba2
authored
Mar 25, 2019
by
Daniel Wortmann
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Cleanup to fix some small remaining bugs after change in juDFT
parent
1fcec43a
Changes
5
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5 changed files
with
12 additions
and
16 deletions
+12
-16
diagonalization/eigen_diag.F90
diagonalization/eigen_diag.F90
+1
-0
inpgen/inpgen.f90
inpgen/inpgen.f90
+3
-6
io/xmlOutput.F90
io/xmlOutput.F90
+5
-2
juDFT/CMakeLists.txt
juDFT/CMakeLists.txt
+2
-0
juDFT/xmlOutput.F90
juDFT/xmlOutput.F90
+1
-8
No files found.
diagonalization/eigen_diag.F90
View file @
0e7a4ba2
...
...
@@ -77,6 +77,7 @@ CONTAINS
CASE
default
CALL
judft_error
(
"No solver available to diagonalize matrix"
)
END
SELECT
CALL
timestop
(
"Diagonalization"
)
END
SUBROUTINE
eigen_diag
...
...
inpgen/inpgen.f90
View file @
0e7a4ba2
...
...
@@ -74,11 +74,8 @@ PROGRAM inpgen
bfh
=
93
input
%
l_inpXML
=
.FALSE.
IF
(
.NOT.
juDFT_was_argument
(
"-old"
))
THEN
input
%
l_inpXML
=
.TRUE.
END
IF
input
%
l_inpXML
=
.TRUE.
ALLOCATE
(
mmrot
(
3
,
3
,
nop48
),
ttr
(
3
,
nop48
)
)
ALLOCATE
(
atompos
(
3
,
natmax
),
atomid
(
natmax
)
)
ALLOCATE
(
atomLabel
(
natmax
))
...
...
@@ -180,7 +177,7 @@ PROGRAM inpgen
nops
=
sym
%
nop
symfn
=
'sym.out'
IF
(
.not.
input
%
film
)
sym
%
nop2
=
sym
%
nop
IF
((
juDFT_was_argument
(
"-old"
))
.OR.
(
.NOT.
juDFT_was_argument
(
"-explicit"
)))
THEN
IF
((
.NOT.
juDFT_was_argument
(
"-explicit"
)))
THEN
CALL
rw_symfile
(
'W'
,
symfh
,
symfn
,
nops
,
cell
%
bmat
,
sym
%
mrot
,
sym
%
tau
,
sym
%
nop
,
sym
%
nop2
,
sym
%
symor
)
END
IF
...
...
io/xmlOutput.F90
View file @
0e7a4ba2
...
...
@@ -51,7 +51,7 @@ MODULE m_xmlOutput
CHARACTER
(
LEN
=
1000
)
::
compile_flagsTemp
,
link_flagsTemp
CHARACTER
(
LEN
=
20
)
::
attributes
(
7
)
CALL
startxmloutput
(
"out.xm
L
"
,
"FLEURoutput"
)
CALL
startxmloutput
(
"out.xm
l
"
,
"FLEURoutput"
)
CALL
openXMLElement
(
'programVersion'
,(/
'version'
/),(/
version_const
/))
CALL
get_compile_desc
(
gitdesc
,
githash
,
gitbranch
,
compile_date
,
compile_user
,
compile_host
,
compile_flags
,
link_flags
)
gitdescTemp
=
gitdesc
...
...
@@ -100,7 +100,10 @@ MODULE m_xmlOutput
attributes
(:
1
),
reshape
((/
13
,
8
/),(/
1
,
2
/)))
#endif
CALL
closeXMLElement
(
'parallelSetup'
)
CALL
DATE_AND_TIME
(
date
,
time
,
zone
)
WRITE
(
dateString
,
'(a4,a1,a2,a1,a2)'
)
date
(
1
:
4
),
'/'
,
date
(
5
:
6
),
'/'
,
date
(
7
:
8
)
WRITE
(
timeString
,
'(a2,a1,a2,a1,a2)'
)
time
(
1
:
2
),
':'
,
time
(
3
:
4
),
':'
,
time
(
5
:
6
)
CALL
writeXMLElement
(
'startDateAndTime'
,(/
'date'
,
'time'
,
'zone'
/),(/
dateString
,
timeString
,
zone
/))
END
SUBROUTINE
startfleur_XMLOutput
...
...
juDFT/CMakeLists.txt
View file @
0e7a4ba2
...
...
@@ -33,5 +33,7 @@ target_compile_definitions(juDFT PUBLIC ${FLEUR_DEFINITIONS})
target_link_libraries
(
juDFT
${
FLEUR_LIBRARIES
}
)
target_compile_options
(
juDFT PUBLIC
${
FLEUR_PRECISION_OPTION
}
)
include_directories
(
"
${
CMAKE_CURRENT_BINARY_DIR
}
/modules/juDFT"
)
if
(
${
FLEUR_USE_HDF5
}
)
target_link_libraries
(
juDFT
"hdf5;hdf5_fortran"
)
endif
()
set_target_properties
(
juDFT PROPERTIES Fortran_MODULE_DIRECTORY modules/juDFT
)
juDFT/xmlOutput.F90
View file @
0e7a4ba2
...
...
@@ -60,11 +60,6 @@ MODULE m_judft_xmlOutput
#endif
INTEGER
::
numFlags
INTEGER
::
nOMPThreads
CHARACTER
(
LEN
=
8
)
::
date
CHARACTER
(
LEN
=
10
)
::
time
CHARACTER
(
LEN
=
10
)
::
zone
CHARACTER
(
LEN
=
10
)
::
dateString
CHARACTER
(
LEN
=
10
)
::
timeString
CHARACTER
(
LEN
=
6
)
::
precisionString
CHARACTER
(
LEN
=
9
)
::
flags
(
11
)
CHARACTER
(
LEN
=
20
)
::
structureSpecifiers
(
11
)
...
...
@@ -81,9 +76,7 @@ MODULE m_judft_xmlOutput
elementList
=
''
currentElementIndex
=
0
xmlOutputUnit
=
53
CALL
DATE_AND_TIME
(
date
,
time
,
zone
)
WRITE
(
dateString
,
'(a4,a1,a2,a1,a2)'
)
date
(
1
:
4
),
'/'
,
date
(
5
:
6
),
'/'
,
date
(
7
:
8
)
WRITE
(
timeString
,
'(a2,a1,a2,a1,a2)'
)
time
(
1
:
2
),
':'
,
time
(
3
:
4
),
':'
,
time
(
5
:
6
)
IF
(
juDFT_was_argument
(
"-info"
))
THEN
OPEN
(
xmlOutputUnit
,
status
=
'scratch'
)
ELSE
...
...
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