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fleur
fleur
Commits
30540cb7
Commit
30540cb7
authored
Aug 24, 2017
by
Gregor Michalicek
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Read in some Wannier input from inp.xml (not yet connected to Wannier code)
parent
a386c814
Changes
4
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4 changed files
with
90 additions
and
4 deletions
+90
-4
force/geo.f90
force/geo.f90
+2
-1
global/types.F90
global/types.F90
+1
-0
io/r_inpXML.F90
io/r_inpXML.F90
+86
-2
main/fleur_init.F90
main/fleur_init.F90
+1
-1
No files found.
force/geo.f90
View file @
30540cb7
...
...
@@ -85,6 +85,7 @@ CONTAINS
TYPE
(
t_kpts
)
::
kpts_temp
TYPE
(
t_hybrid
)
::
hybrid_temp
TYPE
(
t_oneD
)
::
oneD_temp
TYPE
(
t_wann
)
::
wann_temp
LOGICAL
::
l_kpts_temp
,
l_gga_temp
INTEGER
::
numSpecies
INTEGER
::
div
(
3
)
...
...
@@ -233,7 +234,7 @@ CONTAINS
ALLOCATE
(
xmlCoreOccs
(
1
,
1
,
1
))
CALL
r_inpXML
(
atoms_temp
,
obsolete_temp
,
vacuum_temp
,
input_temp
,
stars_temp
,
sliceplot_temp
,&
banddos_temp
,
dimension_temp
,
cell_temp
,
sym_temp
,
xcpot_temp
,
noco_temp
,
Jij_temp
,&
oneD_temp
,
hybrid_temp
,
kpts_temp
,
enpara_temp
,
noel_temp
,&
oneD_temp
,
hybrid_temp
,
kpts_temp
,
enpara_temp
,
wann_temp
,
noel_temp
,&
namex_temp
,
relcor_temp
,
a1_temp
,
a2_temp
,
a3_temp
,
scale_temp
,
dtild_temp
,
xmlElectronStates
,&
xmlPrintCoreStates
,
xmlCoreOccs
,
atomTypeSpecies
,
speciesRepAtomType
,
l_kpts_temp
,
l_gga_temp
)
numSpecies
=
SIZE
(
speciesRepAtomType
)
...
...
global/types.F90
View file @
30540cb7
...
...
@@ -864,6 +864,7 @@
CHARACTER
(
len
=
20
)
::
param_file
REAL
,
ALLOCATABLE
::
param_vec
(:,:)
REAL
,
ALLOCATABLE
::
param_alpha
(:,:)
CHARACTER
(
LEN
=
20
),
ALLOCATABLE
::
jobList
(:)
!---> gwf
end
type
t_wann
...
...
io/r_inpXML.F90
View file @
30540cb7
...
...
@@ -16,7 +16,7 @@ MODULE m_rinpXML
CONTAINS
SUBROUTINE
r_inpXML
(&
atoms
,
obsolete
,
vacuum
,
input
,
stars
,
sliceplot
,
banddos
,
dimension
,&
cell
,
sym
,
xcpot
,
noco
,
jij
,
oneD
,
hybrid
,
kpts
,
enpara
,&
cell
,
sym
,
xcpot
,
noco
,
jij
,
oneD
,
hybrid
,
kpts
,
enpara
,
wann
,
&
noel
,
namex
,
relcor
,
a1
,
a2
,
a3
,
scale
,
dtild
,
xmlElectronStates
,&
xmlPrintCoreStates
,
xmlCoreOccs
,
atomTypeSpecies
,
speciesRepAtomType
,&
l_kpts
,
l_gga
)
...
...
@@ -58,6 +58,7 @@ SUBROUTINE r_inpXML(&
TYPE
(
t_noco
),
INTENT
(
INOUT
)
::
noco
TYPE
(
t_dimension
),
INTENT
(
OUT
)
::
dimension
TYPE
(
t_enpara
)
,
INTENT
(
OUT
)
::
enpara
TYPE
(
t_wann
)
,
INTENT
(
INOUT
)
::
wann
LOGICAL
,
INTENT
(
OUT
)
::
l_kpts
,
l_gga
INTEGER
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
xmlElectronStates
(:,:)
INTEGER
,
ALLOCATABLE
,
INTENT
(
INOUT
)
::
atomTypeSpecies
(:)
...
...
@@ -113,7 +114,7 @@ SUBROUTINE r_inpXML(&
REAL
::
speciesXMLCoreOccs
(
2
,
29
)
LOGICAL
::
speciesXMLPrintCoreStates
(
29
)
INTEGER
::
iType
,
iLO
,
iSpecies
,
lNumCount
,
nNumCount
,
iLLO
,
jsp
,
j
,
l
,
absSum
INTEGER
::
iType
,
iLO
,
iSpecies
,
lNumCount
,
nNumCount
,
iLLO
,
jsp
,
j
,
l
,
absSum
,
numTokens
INTEGER
::
numberNodes
,
nodeSum
,
numSpecies
,
n2spg
,
n1
,
n2
,
ikpt
,
iqpt
INTEGER
::
atomicNumber
,
coreStates
,
gridPoints
,
lmax
,
lnonsphr
,
lmaxAPW
INTEGER
::
latticeDef
,
symmetryDef
,
nop48
,
firstAtomOfType
,
errorStatus
...
...
@@ -1690,6 +1691,7 @@ SUBROUTINE r_inpXML(&
banddos
%
band
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@band'
))
banddos
%
vacdos
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@vacdos'
))
sliceplot
%
slice
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@slice'
))
input
%
l_wann
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@wannier'
))
! Read in optional switches for checks
...
...
@@ -1794,6 +1796,61 @@ SUBROUTINE r_inpXML(&
WRITE
(
*
,
*
)
'band="T" --> Overriding "dos" and "ndir"!'
ENDIF
! Read in optional Wannier functions parameters
xPathA
=
'/fleurInput/output/wannier'
numberNodes
=
xmlGetNumberOfNodes
(
xPathA
)
IF
((
input
%
l_wann
)
.AND.
(
numberNodes
.EQ.
0
))
THEN
CALL
juDFT_error
(
"wannier is true but Wannier parameters are not set!"
,
calledby
=
"r_inpXML"
)
END
IF
IF
(
numberNodes
.EQ.
1
)
THEN
wann
%
l_ms
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@ms'
))
wann
%
l_sgwf
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@sgwf'
))
wann
%
l_socgwf
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@socgwf'
))
wann
%
l_bs_comf
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@bsComf'
))
wann
%
l_atomlist
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@atomList'
))
END
IF
xPathA
=
'/fleurInput/output/wannier/bandSelection'
numberNodes
=
xmlGetNumberOfNodes
(
xPathA
)
IF
(
numberNodes
.EQ.
1
)
THEN
wann
%
l_byindex
=
.TRUE.
wann
%
band_min
(
1
)
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@minSpinUp'
))
wann
%
band_max
(
1
)
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@maxSpinUp'
))
xPathA
=
'/fleurInput/output/wannier/bandSelection/@minSpinDown'
numberNodes
=
xmlGetNumberOfNodes
(
xPathA
)
IF
(
numberNodes
.EQ.
1
)
THEN
wann
%
band_min
(
2
)
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))))
ELSE
wann
%
band_min
(
2
)
=
wann
%
band_min
(
1
)
END
IF
xPathA
=
'/fleurInput/output/wannier/bandSelection/@maxSpinDown'
numberNodes
=
xmlGetNumberOfNodes
(
xPathA
)
IF
(
numberNodes
.EQ.
1
)
THEN
wann
%
band_max
(
2
)
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))))
ELSE
wann
%
band_max
(
2
)
=
wann
%
band_max
(
1
)
END
IF
END
IF
xPathA
=
'/fleurInput/output/wannier/jobList'
numberNodes
=
xmlGetNumberOfNodes
(
xPathA
)
IF
(
numberNodes
.EQ.
1
)
THEN
xPathA
=
'normalize-space(/fleurInput/output/wannier/jobList/text())[1]'
! Note: At the moment only 255 characters for the text in this node. Maybe this is not enough.
valueString
=
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
)))
numTokens
=
countStringTokens
(
valueString
)
ALLOCATE
(
wann
%
jobList
(
numTokens
))
DO
i
=
1
,
numTokens
wann
%
jobList
(
i
)
=
popFirstStringToken
(
valueString
)
END
DO
END
IF
END
IF
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
...
...
@@ -1941,4 +1998,31 @@ FUNCTION popFirstStringToken(line) RESULT(firstToken)
END
FUNCTION
popFirstStringToken
FUNCTION
countStringTokens
(
line
)
RESULT
(
tokenCount
)
IMPLICIT
NONE
CHARACTER
(
*
),
INTENT
(
IN
)
::
line
INTEGER
::
tokenCount
CHARACTER
(
LEN
=
LEN
(
line
))
::
tempLine
INTEGER
separatorIndex
tokenCount
=
0
tempLine
=
TRIM
(
ADJUSTL
(
line
))
DO
WHILE
(
tempLine
.NE.
''
)
separatorIndex
=
0
separatorIndex
=
INDEX
(
tempLine
,
' '
)
IF
(
separatorIndex
.EQ.
0
)
THEN
tempLine
=
''
ELSE
tempLine
=
TRIM
(
ADJUSTL
(
tempLine
(
separatorIndex
+1
:)))
END
IF
tokenCount
=
tokenCount
+
1
END
DO
END
FUNCTION
countStringTokens
END
MODULE
m_rinpXML
main/fleur_init.F90
View file @
30540cb7
...
...
@@ -158,7 +158,7 @@
scale
=
1.0
CALL
r_inpXML
(&
atoms
,
obsolete
,
vacuum
,
input
,
stars
,
sliceplot
,
banddos
,
DIMENSION
,&
cell
,
sym
,
xcpot
,
noco
,
Jij
,
oneD
,
hybrid
,
kpts
,
enpara
,&
cell
,
sym
,
xcpot
,
noco
,
Jij
,
oneD
,
hybrid
,
kpts
,
enpara
,
wann
,
&
noel
,
namex
,
relcor
,
a1
,
a2
,
a3
,
scale
,
dtild
,
xmlElectronStates
,&
xmlPrintCoreStates
,
xmlCoreOccs
,
atomTypeSpecies
,
speciesRepAtomType
,&
l_kpts
,
l_gga
)
...
...
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