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fleur
fleur
Commits
7a880474
Commit
7a880474
authored
Jul 04, 2017
by
Gregor Michalicek
1
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Initial commit to implement inp to xml input conversion. Not yet functional.
parent
aad9e717
Changes
4
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4 changed files
with
75 additions
and
28 deletions
+75
-28
init/inped.F90
init/inped.F90
+24
-20
io/rw_inp.f90
io/rw_inp.f90
+1
-0
main/fleur_help.f90
main/fleur_help.f90
+1
-0
main/fleur_init.F90
main/fleur_init.F90
+49
-8
No files found.
init/inped.F90
View file @
7a880474
...
...
@@ -30,7 +30,7 @@
&
atoms
,
obsolete
,
vacuum
,&
&
input
,
banddos
,
xcpot
,
sym
,&
&
cell
,
sliceplot
,
noco
,&
&
stars
,
oneD
,
jij
,
hybrid
,
kpts
)
&
stars
,
oneD
,
jij
,
hybrid
,
kpts
,
scale
,
a1
,
a2
,
a3
,
namex
,
relcor
)
USE
m_rwinp
USE
m_chkmt
USE
m_inpnoco
...
...
@@ -42,36 +42,40 @@
IMPLICIT
NONE
! ..
! .. Scalar Arguments ..
TYPE
(
t_atoms
),
INTENT
(
INOUT
)::
atoms
TYPE
(
t_obsolete
),
INTENT
(
INOUT
)::
obsolete
TYPE
(
t_vacuum
),
INTENT
(
INOUT
)::
vacuum
TYPE
(
t_input
),
INTENT
(
INOUT
)::
input
TYPE
(
t_banddos
),
INTENT
(
INOUT
)::
banddos
TYPE
(
t_xcpot
),
INTENT
(
INOUT
)::
xcpot
TYPE
(
t_sym
),
INTENT
(
INOUT
)::
sym
TYPE
(
t_cell
),
INTENT
(
INOUT
)::
cell
TYPE
(
t_sliceplot
),
INTENT
(
INOUT
)::
sliceplot
TYPE
(
t_noco
),
INTENT
(
INOUT
)::
noco
TYPE
(
t_stars
),
INTENT
(
INOUT
)::
stars
TYPE
(
t_oneD
),
INTENT
(
INOUT
)::
oneD
TYPE
(
t_jij
),
INTENT
(
INOUT
)::
jij
TYPE
(
t_hybrid
),
INTENT
(
INOUT
)::
hybrid
TYPE
(
t_kpts
),
INTENT
(
INOUT
)::
kpts
TYPE
(
t_atoms
),
INTENT
(
INOUT
)
::
atoms
TYPE
(
t_obsolete
),
INTENT
(
INOUT
)
::
obsolete
TYPE
(
t_vacuum
),
INTENT
(
INOUT
)
::
vacuum
TYPE
(
t_input
),
INTENT
(
INOUT
)
::
input
TYPE
(
t_banddos
),
INTENT
(
INOUT
)
::
banddos
TYPE
(
t_xcpot
),
INTENT
(
INOUT
)
::
xcpot
TYPE
(
t_sym
),
INTENT
(
INOUT
)
::
sym
TYPE
(
t_cell
),
INTENT
(
INOUT
)
::
cell
TYPE
(
t_sliceplot
),
INTENT
(
INOUT
)
::
sliceplot
TYPE
(
t_noco
),
INTENT
(
INOUT
)
::
noco
TYPE
(
t_stars
),
INTENT
(
INOUT
)
::
stars
TYPE
(
t_oneD
),
INTENT
(
INOUT
)
::
oneD
TYPE
(
t_jij
),
INTENT
(
INOUT
)
::
jij
TYPE
(
t_hybrid
),
INTENT
(
INOUT
)
::
hybrid
TYPE
(
t_kpts
),
INTENT
(
INOUT
)
::
kpts
REAL
,
INTENT
(
OUT
)
::
scale
REAL
,
INTENT
(
OUT
)
::
a1
(
3
)
REAL
,
INTENT
(
OUT
)
::
a2
(
3
)
REAL
,
INTENT
(
OUT
)
::
a3
(
3
)
CHARACTER
(
len
=
4
),
INTENT
(
OUT
)
::
namex
CHARACTER
(
len
=
12
),
INTENT
(
OUT
)
::
relcor
! .. Local Scalars ..
REAL
dr
,
dtild
,
r
,
kmax1
,
dvac1
,
zp
,
scale
REAL
dr
,
dtild
,
r
,
kmax1
,
dvac1
,
zp
INTEGER
i
,
iz
,
j
,
n
,
n1
,
na
,
ntst
,
nn
,
ios
LOGICAL
l_gga
,
l_test
,
l_vca
CHARACTER
(
len
=
2
)
::
str_up
,
str_do
CHARACTER
(
len
=
4
)
::
namex
CHARACTER
(
len
=
12
)
::
relcor
! ..
! .. Local Arrays ..
CHARACTER
(
3
)
noel
(
atoms
%
ntype
)
CHARACTER
(
8
)
llr
(
0
:
1
)
INTEGER
jri1
(
atoms
%
ntype
),
lmax1
(
atoms
%
ntype
)
REAL
rmt1
(
atoms
%
ntype
),
dx1
(
atoms
%
ntype
)
REAL
a1
(
3
),
a2
(
3
),
a3
(
3
)
! ..
! .. Data statements ..
...
...
io/rw_inp.f90
View file @
7a880474
...
...
@@ -460,6 +460,7 @@
!
READ
(
UNIT
=
5
,
FMT
=
7210
,
END
=
99
,
ERR
=
99
)
stars
%
gmax
,
xcpot
%
gmaxxc
WRITE
(
6
,
9110
)
stars
%
gmax
,
xcpot
%
gmaxxc
stars
%
gmaxInit
=
stars
%
gmax
7210
FORMAT
(
2f10.6
)
!
INQUIRE
(
file
=
'fl7para'
,
exist
=
ldum
)
! fl7para must not exist for input%gw=2
...
...
main/fleur_help.f90
View file @
7a880474
...
...
@@ -38,6 +38,7 @@ CONTAINS
WRITE
(
*
,
'(a)'
)
"-genEnpara : write enpara file"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"-xmlInput or -xml : use inp.xml instead of inp"
WRITE
(
*
,
'(a)'
)
"-toXML : convert inp file to XML input file (experimental)"
WRITE
(
*
,
'(a)'
)
""
WRITE
(
*
,
'(a)'
)
"-check : run in check mode, i.e. stop after init"
WRITE
(
*
,
'(a)'
)
""
...
...
main/fleur_init.F90
View file @
7a880474
...
...
@@ -24,6 +24,7 @@
USE
m_ylm
USE
m_InitParallelProcesses
USE
m_xmlOutput
USE
m_constants
USE
m_winpXML
USE
m_setupMPI
USE
m_cdn_io
...
...
@@ -165,12 +166,12 @@
filename
=
''
numSpecies
=
SIZE
(
speciesRepAtomType
)
CALL
w_inpXML
(&
&
atoms
,
obsolete
,
vacuum
,
input
,
stars
,
sliceplot
,
banddos
,&
&
cell
,
sym
,
xcpot
,
noco
,
jij
,
oneD
,
hybrid
,
kpts
,(/
1
,
1
,
1
/),
kpts
%
l_gamma
,&
&
noel
,
namex
,
relcor
,
a1
,
a2
,
a3
,
scale
,
dtild
,
input
%
comment
,&
&
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
,&
&
atomTypeSpecies
,
speciesRepAtomType
,
.TRUE.
,
filename
,&
&
.TRUE.
,
numSpecies
,
enpara
)
atoms
,
obsolete
,
vacuum
,
input
,
stars
,
sliceplot
,
banddos
,&
cell
,
sym
,
xcpot
,
noco
,
jij
,
oneD
,
hybrid
,
kpts
,(/
1
,
1
,
1
/),
kpts
%
l_gamma
,&
noel
,
namex
,
relcor
,
a1
,
a2
,
a3
,
scale
,
dtild
,
input
%
comment
,&
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
,&
atomTypeSpecies
,
speciesRepAtomType
,
.TRUE.
,
filename
,&
.TRUE.
,
numSpecies
,
enpara
)
DEALLOCATE
(
noel
,
atomTypeSpecies
,
speciesRepAtomType
)
DEALLOCATE
(
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
)
END
IF
...
...
@@ -183,6 +184,9 @@
ELSE
! else branch of "IF (input%l_inpXML) THEN"
namex
=
' '
relcor
=
' '
!--- J<
jij
%
l_wr
=
.TRUE.
jij
%
nqptd
=
1
...
...
@@ -287,7 +291,7 @@
&
atoms
,
obsolete
,
vacuum
,&
&
input
,
banddos
,
xcpot
,
sym
,&
&
cell
,
sliceplot
,
noco
,&
&
stars
,
oneD
,
jij
,
hybrid
,
kpts
)
&
stars
,
oneD
,
jij
,
hybrid
,
kpts
,
scale
,
a1
,
a2
,
a3
,
namex
,
relcor
)
!
IF
(
xcpot
%
igrd
.NE.
0
)
THEN
ALLOCATE
(
stars
%
ft2_gfx
(
0
:
DIMENSION
%
nn2d
-1
),
stars
%
ft2_gfy
(
0
:
DIMENSION
%
nn2d
-1
))
...
...
@@ -321,7 +325,44 @@
!+t3e
banddos
%
l_orb
=
.FALSE.
banddos
%
orbCompAtom
=
0
ENDIF
! mpi%irank.eq.0
IF
(
juDFT_was_argument
(
"-toXML"
))
THEN
WRITE
(
*
,
*
)
''
WRITE
(
*
,
*
)
'Please note:'
WRITE
(
*
,
*
)
'The inp to xml input conversion is experimental and'
WRITE
(
*
,
*
)
'only made for basic inp files without sophisticated'
WRITE
(
*
,
*
)
'parametrizations. You might have to adjust the generated'
WRITE
(
*
,
*
)
'file by hand to really obtain an adequate input file.'
WRITE
(
*
,
*
)
'Also the generated XML input file is not meant to be'
WRITE
(
*
,
*
)
'beautiful.'
WRITE
(
*
,
*
)
''
ALLOCATE
(
noel
(
atoms
%
ntype
),
atomTypeSpecies
(
atoms
%
ntype
),
speciesRepAtomType
(
atoms
%
ntype
))
ALLOCATE
(
xmlElectronStates
(
29
,
atoms
%
ntype
),
xmlPrintCoreStates
(
29
,
atoms
%
ntype
))
ALLOCATE
(
xmlCoreOccs
(
1
,
1
,
1
))
filename
=
'inpConverted.xml'
xmlElectronStates
=
noState_const
xmlPrintCoreStates
=
.FALSE.
DO
i
=
1
,
atoms
%
ntype
noel
(
i
)
=
namat_const
(
atoms
%
nz
(
i
))
atomTypeSpecies
(
i
)
=
i
speciesRepAtomType
(
i
)
=
i
END
DO
numSpecies
=
SIZE
(
speciesRepAtomType
)
a1
(:)
=
a1
(:)
/
scale
a2
(:)
=
a2
(:)
/
scale
a3
(:)
=
a3
(:)
/
scale
CALL
w_inpXML
(&
atoms
,
obsolete
,
vacuum
,
input
,
stars
,
sliceplot
,
banddos
,&
cell
,
sym
,
xcpot
,
noco
,
jij
,
oneD
,
hybrid
,
kpts
,(/
1
,
1
,
1
/),
kpts
%
l_gamma
,&
noel
,
namex
,
relcor
,
a1
,
a2
,
a3
,
scale
,
dtild
,
input
%
comment
,&
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
,&
atomTypeSpecies
,
speciesRepAtomType
,
.FALSE.
,
filename
,&
.TRUE.
,
numSpecies
,
enpara
)
DEALLOCATE
(
noel
,
atomTypeSpecies
,
speciesRepAtomType
)
DEALLOCATE
(
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
)
CALL
juDFT_end
(
"Fleur inp to XML input conversion completed."
)
END
IF
END
IF
! mpi%irank.eq.0
CALL
timestop
(
"preparation:stars,lattice harmonics,+etc"
)
END
IF
! end of else branch of "IF (input%l_inpXML) THEN"
...
...
Gregor Michalicek
@micha
mentioned in issue
#118 (closed)
·
Jul 04, 2017
mentioned in issue
#118 (closed)
mentioned in issue #118
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