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fleur
fleur
Commits
d7a64dae
Commit
d7a64dae
authored
Apr 27, 2017
by
Gregor Michalicek
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Write out file header also when XML code path is used.
parent
b4d53b0c
Changes
4
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4 changed files
with
63 additions
and
48 deletions
+63
-48
init/dimens.F90
init/dimens.F90
+2
-48
io/CMakeLists.txt
io/CMakeLists.txt
+1
-0
io/writeOutHeader.F90
io/writeOutHeader.F90
+57
-0
main/fleur_init.F90
main/fleur_init.F90
+3
-0
No files found.
init/dimens.F90
View file @
d7a64dae
...
...
@@ -18,7 +18,7 @@ CONTAINS
USE
m_types
USE
m_dimen7
USE
m_firstglance
USE
m_
constants
USE
m_
writeOutHeader
IMPLICIT
NONE
TYPE
(
t_mpi
),
INTENT
(
INOUT
)
::
mpi
TYPE
(
t_input
),
INTENT
(
INOUT
)
::
input
...
...
@@ -48,8 +48,6 @@ CONTAINS
oneD
%
odd
%
d1
=
.TRUE.
l_kpts
=
.TRUE.
IF
(
mpi
%
irank
.EQ.
0
)
call
priv_hello
(
version_const
)
WRITE
(
6
,
*
)
'Your parameters: '
...
...
@@ -239,48 +237,4 @@ CONTAINS
END
SUBROUTINE
dimens
SUBROUTINE
priv_hello
(
ivers
)
USE
m_compile_descr
IMPLICIT
NONE
CHARACTER
(
len
=
9
),
INTENT
(
IN
)
::
ivers
CHARACTER
(
len
=
9
)
::
cppflag
(
11
)
CHARACTER
(
LEN
=
500
)::
infostring
INTEGER
::
i
,
j
WRITE
(
6
,
*
)
'This output is generated by '
,
ivers
WRITE
(
6
,
*
)
' * * '
#if ( defined(CPP_AIX) )
WRITE
(
6
,
*
)
' * \\:/ *'
#else
WRITE
(
6
,
*
)
' * \:/ *'
#endif
WRITE
(
6
,
*
)
' * | *'
WRITE
(
6
,
*
)
' * * '
WRITE
(
6
,
*
)
CALL
get_compile_desc_string
(
infostring
)
write
(
6
,
'(a500)'
)
infostring
CALL
getComputerArchitectures
(
cppflag
,
i
)
! First determine the architecture
IF
(
i
.GT.
1
)
THEN
WRITE
(
6
,
*
)
'You set compiler flags for more than one'
WRITE
(
6
,
*
)
'architecture: '
,
(
cppflag
(
j
),
j
=
1
,
i
)
WRITE
(
6
,
*
)
'Define only one system architecture! '
CALL
juDFT_error
(
"Define only one system architecture! "
&
&
,
calledby
=
"dimens"
)
ENDIF
IF
(
i
==
0
)
THEN
WRITE
(
6
,
*
)
'No system architecture specified in Makefile'
cppflag
(
1
)
=
'GEN'
ENDIF
!
! check for double precision etc.
!
CALL
getAdditionalCompilationFlags
(
cppflag
,
i
)
IF
(
i
.GT.
0
)
THEN
WRITE
(
6
,
*
)
'Additional flags are: '
,
(
cppflag
(
j
),
j
=
1
,
i
)
ENDIF
END
SUBROUTINE
priv_hello
END
MODULE
m_dimens
END
MODULE
m_dimens
io/CMakeLists.txt
View file @
d7a64dae
...
...
@@ -21,6 +21,7 @@ io/pot_io.F90
io/rw_inp.f90
io/rw_noco.f90
io/r_inpXML.F90
io/writeOutHeader.F90
io/wrtdop.f90
io/w_inpXML.f90
io/xsf_io.f90
...
...
io/writeOutHeader.F90
0 → 100644
View file @
d7a64dae
!--------------------------------------------------------------------------------
! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_writeOutHeader
CONTAINS
SUBROUTINE
writeOutHeader
()
USE
m_juDFT
USE
m_utility
USE
m_constants
USE
m_compile_descr
IMPLICIT
NONE
CHARACTER
(
len
=
9
)
::
cppflag
(
11
)
CHARACTER
(
LEN
=
500
)::
infostring
INTEGER
::
i
,
j
WRITE
(
6
,
*
)
'This output is generated by '
,
version_const
WRITE
(
6
,
*
)
' * * '
#if ( defined(CPP_AIX) )
WRITE
(
6
,
*
)
' * \\:/ *'
#else
WRITE
(
6
,
*
)
' * \:/ *'
#endif
WRITE
(
6
,
*
)
' * | *'
WRITE
(
6
,
*
)
' * * '
WRITE
(
6
,
*
)
CALL
get_compile_desc_string
(
infostring
)
write
(
6
,
'(a500)'
)
infostring
CALL
getComputerArchitectures
(
cppflag
,
i
)
! First determine the architecture
IF
(
i
.GT.
1
)
THEN
WRITE
(
6
,
*
)
'You set compiler flags for more than one'
WRITE
(
6
,
*
)
'architecture: '
,
(
cppflag
(
j
),
j
=
1
,
i
)
WRITE
(
6
,
*
)
'Define only one system architecture! '
CALL
juDFT_error
(
"Define only one system architecture! "
&
&
,
calledby
=
"dimens"
)
ENDIF
IF
(
i
==
0
)
THEN
WRITE
(
6
,
*
)
'No system architecture specified in Makefile'
cppflag
(
1
)
=
'GEN'
ENDIF
!
! check for double precision etc.
!
CALL
getAdditionalCompilationFlags
(
cppflag
,
i
)
IF
(
i
.GT.
0
)
THEN
WRITE
(
6
,
*
)
'Additional flags are: '
,
(
cppflag
(
j
),
j
=
1
,
i
)
ENDIF
END
SUBROUTINE
writeOutHeader
END
MODULE
m_writeOutHeader
main/fleur_init.F90
View file @
d7a64dae
...
...
@@ -29,6 +29,7 @@
USE
m_cdn_io
USE
m_fleur_info
USE
m_checks
USE
m_writeOutHeader
#ifdef CPP_MPI
USE
m_mpi_bc_all
,
ONLY
:
mpi_bc_all
#endif
...
...
@@ -121,6 +122,7 @@
#if !(defined(__TOS_BGQ__)||defined(__PGI))
!Do not open out-file on BlueGene
OPEN
(
6
,
file
=
'out'
,
form
=
'formatted'
,
status
=
'unknown'
)
CALL
writeOutHeader
()
#endif
OPEN
(
16
,
file
=
'inf'
,
form
=
'formatted'
,
status
=
'unknown'
)
ENDIF
...
...
@@ -130,6 +132,7 @@
kpts
%
numSpecialPoints
=
1
IF
(
input
%
l_inpXML
)
THEN
IF
(
mpi
%
irank
.EQ.
0
)
THEN
WRITE
(
6
,
*
)
'XML code path used: Calculation parameters are stored in out.xml'
ALLOCATE
(
kpts
%
specialPoints
(
3
,
kpts
%
numSpecialPoints
))
ALLOCATE
(
noel
(
1
),
atomTypeSpecies
(
1
),
speciesRepAtomType
(
1
))
ALLOCATE
(
xmlElectronStates
(
1
,
1
),
xmlPrintCoreStates
(
1
,
1
))
...
...
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