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fleur
fleur
Commits
c06c57f7
Commit
c06c57f7
authored
Feb 21, 2019
by
Daniel Wortmann
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Bugfix in reading of VCA charge
parent
cf50469f
Changes
1
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1 changed file
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9 additions
and
4 deletions
+9
-4
io/r_inpXML.F90
io/r_inpXML.F90
+9
-4
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io/r_inpXML.F90
View file @
c06c57f7
...
...
@@ -1320,7 +1320,14 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
speciesNLO
(
iSpecies
)
=
speciesNLO
(
iSpecies
)
+
lNumCount
DEALLOCATE
(
lNumbers
,
nNumbers
)
END
DO
! Special switches for species
vcaspecies
=
0.0
WRITE
(
xPathA
,
*
)
'/fleurInput/atomSpecies/species['
,
iSpecies
,
']/special'
numberNodes
=
xmlGetNumberOfNodes
(
TRIM
(
ADJUSTL
(
xPathA
)))
IF
(
numberNodes
==
1
)
THEN
vcaSpecies
=
evaluateFirstOnly
(
TRIM
(
ADJUSTL
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@vca_charge'
))))
ENDIF
DO
iType
=
1
,
atoms
%
ntype
WRITE
(
xPathA
,
*
)
'/fleurInput/atomGroups/atomGroup['
,
iType
,
']/@species'
valueString
=
TRIM
(
ADJUSTL
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
)))))
...
...
@@ -1410,13 +1417,11 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
! Special switches for species
ldaspecies
=
.FALSE.
socscalespecies
=
1.0
vcaspecies
=
0.0
WRITE
(
xPathA
,
*
)
'/fleurInput/atomSpecies/species['
,
iSpecies
,
']/special'
numberNodes
=
xmlGetNumberOfNodes
(
TRIM
(
ADJUSTL
(
xPathA
)))
IF
(
numberNodes
==
1
)
THEN
ldaSpecies
=
evaluateFirstBoolOnly
(
TRIM
(
ADJUSTL
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@lda'
))))
socscaleSpecies
=
evaluateFirstOnly
(
TRIM
(
ADJUSTL
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@socscale'
))))
vcaSpecies
=
evaluateFirstOnly
(
TRIM
(
ADJUSTL
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@vca_charge'
))))
IF
(
xmlGetNumberOfNodes
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@b_field_mt'
)
>
0
)
THEN
b_field_mtSpecies
=
evaluateFirstOnly
(
TRIM
(
ADJUSTL
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@b_field_mt'
))))
field
%
l_b_field
=
.TRUE.
...
...
@@ -2138,7 +2143,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
!!! End of non-XML input
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
CALL
xmlFreeResources
()
!
CALL xmlFreeResources()
!WRITE(*,*) 'Reading of inp.xml file finished'
...
...
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