Commit c06c57f7 authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfix in reading of VCA charge

parent cf50469f
......@@ -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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