Commit 1c9c79cd authored by Daniel Wortmann's avatar Daniel Wortmann

Apply posScale to kpoints directly upon readin as kpoints routine is not always called.

Fixes #45
parent 526575b7
...@@ -485,9 +485,11 @@ SUBROUTINE r_inpXML(& ...@@ -485,9 +485,11 @@ SUBROUTINE r_inpXML(&
WRITE(xPathA,*) '/fleurInput/calculationSetup/bzIntegration/kPointList/kPoint[',i,']' WRITE(xPathA,*) '/fleurInput/calculationSetup/bzIntegration/kPointList/kPoint[',i,']'
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))))) valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
READ(valueString,*) kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i) READ(valueString,*) kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i)
kpts%bk(:,i)=kpts%bk(:,i)/kpts%posScale
kpts%wtkpt(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@weight')) kpts%wtkpt(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@weight'))
kpts%wtkpt(i) = kpts%wtkpt(i) / weightScale kpts%wtkpt(i) = kpts%wtkpt(i) / weightScale
END DO END DO
kpts%posScale=1.0
END IF END IF
! Read in optional SOC parameters if present ! Read in optional SOC parameters if present
......
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