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fleur
fleur
Commits
553f1cb4
Commit
553f1cb4
authored
Mar 20, 2017
by
Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop
parents
2c2994a0
2a9dee4e
Changes
6
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6 changed files
with
115 additions
and
2 deletions
+115
-2
global/chkmt.f90
global/chkmt.f90
+1
-1
io/cdn_io.F90
io/cdn_io.F90
+64
-0
main/CMakeLists.txt
main/CMakeLists.txt
+1
-0
main/fleur_info.f90
main/fleur_info.f90
+41
-0
main/fleur_init.F90
main/fleur_init.F90
+5
-0
main/fleur_job.F90
main/fleur_job.F90
+3
-1
No files found.
global/chkmt.f90
View file @
553f1cb4
...
...
@@ -125,7 +125,7 @@
taualAux
(
1
,
i
)
=
atoms
%
taual
(
1
,
i
)
-
FLOOR
(
atoms
%
taual
(
1
,
i
))
taualAux
(
2
,
i
)
=
atoms
%
taual
(
2
,
i
)
-
FLOOR
(
atoms
%
taual
(
2
,
i
))
taualAux
(
3
,
i
)
=
atoms
%
taual
(
3
,
i
)
-
FLOOR
(
atoms
%
taual
(
3
,
i
))
posAux
(:,
i
)
=
matmul
(
amatAux
,
taualAux
(:,
i
))
posAux
(:,
i
)
=
MATMUL
(
TRANSPOSE
(
amatAux
)
,
taualAux
(:,
i
))
END
DO
! 2. Get minimal and maximal coordinates for auxiliary unit cell
...
...
io/cdn_io.F90
View file @
553f1cb4
...
...
@@ -25,6 +25,7 @@ MODULE m_cdn_io
IMPLICIT
NONE
PRIVATE
PUBLIC
printDensityFileInfo
PUBLIC
readDensity
,
writeDensity
PUBLIC
isDensityFilePresent
,
isCoreDensityPresent
PUBLIC
readCoreDensity
,
writeCoreDensity
...
...
@@ -48,6 +49,69 @@ MODULE m_cdn_io
CONTAINS
SUBROUTINE
printDensityFileInfo
()
INTEGER
::
mode
,
i
LOGICAL
::
l_exist
#ifdef CPP_HDF
INTEGER
(
HID_T
)
::
fileID
#endif
INTEGER
::
currentStarsIndex
,
currentLatharmsIndex
INTEGER
::
currentStructureIndex
,
currentStepfunctionIndex
INTEGER
::
readDensityIndex
,
lastDensityIndex
CHARACTER
(
LEN
=
30
)
::
archiveName
INTEGER
::
iterTemp
,
starsIndexTemp
,
latharmsIndexTemp
INTEGER
::
structureIndexTemp
,
stepfunctionIndexTemp
INTEGER
::
previousDensityIndex
,
jspinsTemp
REAL
::
fermiEnergyTemp
LOGICAL
::
l_qfixTemp
CALL
getMode
(
mode
)
WRITE
(
*
,
'(a)'
)
'Available densities info'
WRITE
(
*
,
*
)
IF
(
mode
.EQ.
CDN_HDF5_MODE
)
THEN
#ifdef CPP_HDF
INQUIRE
(
FILE
=
'cdn.hdf'
,
EXIST
=
l_exist
)
IF
(
l_exist
)
THEN
CALL
openCDN_HDF
(
fileID
,
currentStarsIndex
,
currentLatharmsIndex
,
currentStructureIndex
,&
currentStepfunctionIndex
,
readDensityIndex
,
lastDensityIndex
)
WRITE
(
*
,
'(a)'
)
'densityIndex prevDensity iteration'
DO
i
=
1
,
lastDensityIndex
archiveName
=
''
WRITE
(
archiveName
,
'(a,i0)'
)
'/cdn-'
,
i
l_exist
=
isDensityEntryPresentHDF
(
fileID
,
archiveName
,
DENSITY_TYPE_UNDEFINED_const
)
IF
(
.NOT.
l_exist
)
THEN
CYCLE
END
IF
CALL
peekDensityEntryHDF
(
fileID
,
archiveName
,
DENSITY_TYPE_UNDEFINED_const
,&
iterTemp
,
starsIndexTemp
,
latharmsIndexTemp
,
structureIndexTemp
,&
stepfunctionIndexTemp
,
previousDensityIndex
,
jspinsTemp
,&
fermiEnergyTemp
,
l_qfixTemp
)
WRITE
(
*
,
'(3i10)'
)
i
,
previousDensityIndex
,
iterTemp
END
DO
CALL
closeCDNPOT_HDF
(
fileID
)
ELSE
WRITE
(
*
,
'(a)'
)
"No cdn.hdf file found. Density file info is not available."
END
IF
#else
WRITE
(
*
,
'(a)'
)
"Fleur is not compiled with HDF5 support. Density file info is not available."
#endif
ELSE
WRITE
(
*
,
'(a)'
)
"Density file info is only available if '-hdf_cdn' switch is used."
END
IF
END
SUBROUTINE
printDensityFileInfo
SUBROUTINE
readDensity
(
stars
,
vacuum
,
atoms
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
inOrOutCDN
,&
relCdnIndex
,
fermiEnergy
,
l_qfix
,
iter
,
fr
,
fpw
,
fz
,
fzxy
,
cdom
,
cdomvz
,
cdomvxy
)
...
...
main/CMakeLists.txt
View file @
553f1cb4
...
...
@@ -6,6 +6,7 @@ main/fleur.F90
main/fleur_init.F90
main/fleur_job.F90
main/fleur_help.f90
main/fleur_info.f90
main/mix.F90
main/optional.f90
main/totale.f90
...
...
main/fleur_info.f90
0 → 100644
View file @
553f1cb4
!--------------------------------------------------------------------------------
! 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.
!--------------------------------------------------------------------------------
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!
!!! This module realizes the Fleur info mode: It prints out some information
!!! about the charge density file and then ends the program.
!!!
!!! GM'17
!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
MODULE
m_fleur_info
IMPLICIT
NONE
CONTAINS
SUBROUTINE
fleur_info
()
USE
m_juDFT
USE
m_cdn_io
IMPLICIT
NONE
LOGICAL
::
l_exist
IF
(
.NOT.
juDFT_was_argument
(
"-info"
))
RETURN
WRITE
(
*
,
*
)
'Fleur info mode'
WRITE
(
*
,
*
)
'================================================='
WRITE
(
*
,
*
)
''
CALL
printDensityFileInfo
()
WRITE
(
*
,
*
)
'================================================='
CALL
juDFT_error
(
"Fleur info output completed"
)
END
SUBROUTINE
fleur_info
END
MODULE
m_fleur_info
main/fleur_init.F90
View file @
553f1cb4
...
...
@@ -27,6 +27,7 @@
USE
m_winpXML
USE
m_setupMPI
USE
m_cdn_io
USE
m_fleur_info
USE
m_checks
#ifdef CPP_MPI
USE
m_mpi_bc_all
,
ONLY
:
mpi_bc_all
...
...
@@ -489,6 +490,10 @@
hybrid
%
l_calhf
=
.FALSE.
END
IF
IF
(
mpi
%
irank
.EQ.
0
)
THEN
CALL
fleur_info
()
END
IF
!Finalize the MPI setup
CALL
setupMPI
(
kpts
%
nkpt
,
mpi
)
...
...
main/fleur_job.F90
View file @
553f1cb4
...
...
@@ -140,7 +140,9 @@ CONTAINS
!$ juDFT_error("MPI not usable with OpenMP")
!Select the io-mode from the command-line
#endif
if
(
irank
==
0
)
call
fleur_help
()
IF
(
irank
==
0
)
THEN
CALL
fleur_help
()
END
IF
END
SUBROUTINE
SUBROUTINE
fleur_job_execute
(
jobs
)
...
...
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