Commit 82fde059 authored by Gregor Michalicek's avatar Gregor Michalicek

Add some missing initializations in the context of hybrid functionals

parent c6228eab
...@@ -224,6 +224,7 @@ CONTAINS ...@@ -224,6 +224,7 @@ CONTAINS
ALLOCATE(noel(atoms%ntype),atomTypeSpecies(atoms%ntype),speciesRepAtomType(atoms%ntype)) ALLOCATE(noel(atoms%ntype),atomTypeSpecies(atoms%ntype),speciesRepAtomType(atoms%ntype))
ALLOCATE(xmlElectronStates(29,atoms%ntype),xmlPrintCoreStates(29,atoms%ntype)) ALLOCATE(xmlElectronStates(29,atoms%ntype),xmlPrintCoreStates(29,atoms%ntype))
ALLOCATE(xmlCoreOccs(1,1,1),atoms%label(atoms%nat)) ALLOCATE(xmlCoreOccs(1,1,1),atoms%label(atoms%nat))
ALLOCATE(hybrid%lcutm1(atoms%ntype),hybrid%lcutwf(atoms%ntype),hybrid%select1(4,atoms%ntype))
filename = 'inpConverted.xml' filename = 'inpConverted.xml'
xmlElectronStates = noState_const xmlElectronStates = noState_const
xmlPrintCoreStates = .FALSE. xmlPrintCoreStates = .FALSE.
...@@ -234,7 +235,17 @@ CONTAINS ...@@ -234,7 +235,17 @@ CONTAINS
noel(i) = namat_const(atoms%nz(i)) noel(i) = namat_const(atoms%nz(i))
atomTypeSpecies(i) = i atomTypeSpecies(i) = i
speciesRepAtomType(i) = i speciesRepAtomType(i) = i
hybrid%lcutm1(iType) = 4
hybrid%lcutwf(iType) = atoms%lmax(iType) - atoms%lmax(iType) / 10
hybrid%select1(:,iType) = (/4, 0, 4, 2 /)
END DO END DO
hybrid%gcutm1 = input%rkmax - 0.5
hybrid%tolerance1 = 1.0e-4
hybrid%ewaldlambda = 3
hybrid%lexp = 16
hybrid%bands1 = max( nint(input%zelec)*10, 60 )
numSpecies = SIZE(speciesRepAtomType) numSpecies = SIZE(speciesRepAtomType)
ALLOCATE(atoms%speciesName(numSpecies)) ALLOCATE(atoms%speciesName(numSpecies))
atoms%speciesName = '' atoms%speciesName = ''
......
...@@ -1148,7 +1148,12 @@ SUBROUTINE r_inpXML(& ...@@ -1148,7 +1148,12 @@ SUBROUTINE r_inpXML(&
END IF END IF
!!! Mixed product basis stuff hybrid%gcutm1 = input%rkmax - 0.5
hybrid%tolerance1 = 1.0e-4
hybrid%ewaldlambda = 3
hybrid%lexp = 16
hybrid%bands1 = dimension%neigd
numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/prodBasis') numberNodes = xmlGetNumberOfNodes('/fleurInput/calculationSetup/prodBasis')
IF (numberNodes==0) THEN IF (numberNodes==0) THEN
IF (hybrid%l_hybrid) CALL judft_error("Mixed product basis input missing in inp.xml") IF (hybrid%l_hybrid) CALL judft_error("Mixed product basis input missing in inp.xml")
...@@ -1523,6 +1528,9 @@ SUBROUTINE r_inpXML(& ...@@ -1523,6 +1528,9 @@ SUBROUTINE r_inpXML(&
END DO END DO
END DO END DO
!Hybrid functional stuff !Hybrid functional stuff
hybrid%lcutm1(iType) = 4
hybrid%lcutwf(iType) = atoms%lmax(iType) - atoms%lmax(iType) / 10
hybrid%select1(:,iType) = (/4, 0, 4, 2 /)
IF (hybrid%l_hybrid) THEN IF (hybrid%l_hybrid) THEN
hybrid%lcutm1(iType)=lcutm hybrid%lcutm1(iType)=lcutm
hybrid%lcutwf(iType)=lcutwf hybrid%lcutwf(iType)=lcutwf
......
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