Commit 06ef693a authored by Gregor Michalicek's avatar Gregor Michalicek

Small bugfix for explicit k point lists in inp.xml

parent ad4ad915
......@@ -124,7 +124,7 @@ SUBROUTINE r_inpXML(&
REAL :: a1(3),a2(3),a3(3), bk(3)
LOGICAL :: flipSpin, l_eV, invSym, l_qfix, relaxX, relaxY, relaxZ, l_gga, l_kpts
LOGICAL :: l_vca, coreConfigPresent
REAL :: magMom, radius, logIncrement, qsc(3), posScale, latticeScale, dr
REAL :: magMom, radius, logIncrement, qsc(3), latticeScale, dr
REAL :: aTemp, scale, zp, rmtmax, sumWeight, ldau_u, ldau_j, tempReal
REAL :: weightScale
LOGICAL :: l_amf
......@@ -418,7 +418,7 @@ SUBROUTINE r_inpXML(&
kpts%bk = 0.0
kpts%weight = 0.0
posScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@posScale'))
kpts%posScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@posScale'))
weightScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@weightScale'))
DO i = 1, kpts%nkpt
......@@ -426,9 +426,9 @@ SUBROUTINE r_inpXML(&
valueString = TRIM(ADJUSTL(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA)))))
READ(valueString,*) kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i)
kpts%weight(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@weight'))
kpts%bk(1,i) = kpts%bk(1,i) / posScale
kpts%bk(2,i) = kpts%bk(2,i) / posScale
kpts%bk(3,i) = kpts%bk(3,i) / posScale
! kpts%bk(1,i) = kpts%bk(1,i) / kpts%posScale
! kpts%bk(2,i) = kpts%bk(2,i) / kpts%posScale
! kpts%bk(3,i) = kpts%bk(3,i) / kpts%posScale
kpts%weight(i) = kpts%weight(i) / weightScale
END DO
END IF
......
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