Commit 82d0cf17 authored by Uliana Alekseeva's avatar Uliana Alekseeva

Merge branch 'develop' of ifflinux.iff.kfa-juelich.de:fleur into develop

parents 9d4bdd07 0c1e604b
......@@ -258,6 +258,7 @@
END TYPE
TYPE t_kpts
INTEGER :: specificationType
!no
INTEGER :: nkpt
INTEGER :: ntet
......
......@@ -368,6 +368,11 @@
kpts%nkpt = MAX(nint((216000/cell%omtil)/sym%nop),1)
ENDIF
ENDIF
IF((div(1).EQ.0).OR.(div(2).EQ.0)) THEN
kpts%specificationType = 1
ELSE
kpts%specificationType = 2
END IF
! set vacuum%nvac
vacuum%nvac = 2
......@@ -420,6 +425,7 @@
cell%bmat=tpi_const*cell%bmat
kpts%nmop(:) = div(:)
kpts%l_gamma = l_gamma
kpts%specificationType = 3
IF (.NOT.oneD%odd%d1) THEN
IF (jij%l_J) THEN
n1=sym%nop
......
......@@ -433,6 +433,7 @@ SUBROUTINE r_inpXML(&
kpts%nmop(2) = kpts%nkpt3(2)
kpts%nmop(3) = kpts%nkpt3(3)
kpts%nkpt = kpts%nkpt3(1) * kpts%nkpt3(2) * kpts%nkpt3(3)
kpts%specificationType = 2
END IF
! Option kPointCount
......@@ -443,6 +444,7 @@ SUBROUTINE r_inpXML(&
kpts%nkpt = evaluateFirstIntOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@count'))
kpts%l_gamma = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@gamma'))
kpts%nkpt = kpts%nkpt
kpts%specificationType = 1
ALLOCATE(kpts%bk(3,kpts%nkpt))
ALLOCATE(kpts%wtkpt(kpts%nkpt))
......@@ -485,6 +487,7 @@ SUBROUTINE r_inpXML(&
ALLOCATE(kpts%wtkpt(kpts%nkpt))
kpts%bk = 0.0
kpts%wtkpt = 0.0
kpts%specificationType = 3
kpts%posScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@posScale'))
weightScale = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/bzIntegration/kPointList/@weightScale'))
......
......@@ -247,7 +247,7 @@ SUBROUTINE w_inpXML(&
200 FORMAT(' <bzIntegration valenceElectrons="',f0.8,'" mode="',a,'" fermiSmearingEnergy="',f0.8,'">')
WRITE (fileNum,200) input%zelec,TRIM(ADJUSTL(bzIntMode)),input%tkb
IF(l_explicit) THEN
IF(kpts%specificationType.EQ.3) THEN
sumWeight = 0.0
DO i = 1, kpts%nkpt
sumWeight = sumWeight + kpts%wtkpt(i)
......@@ -259,11 +259,11 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,206) kpts%wtkpt(i), kpts%bk(1,i), kpts%bk(2,i), kpts%bk(3,i)
END DO
WRITE (fileNum,'(a)')(' </kPointList>')
ELSE IF( (div(1) == 0).OR.(div(2) == 0) ) THEN
ELSE IF(kpts%specificationType.EQ.1) THEN
! <kPointCount count="100" gamma="F"/>
208 FORMAT(' <kPointCount count="',i0,'" gamma="',l1,'"/>')
WRITE (fileNum,208) kpts%nkpt,kptGamma
ELSE
ELSE !(kpts%specificationType.EQ.2)
! <kPointMesh nx="10" ny="10" nz="10" gamma="F"/>
210 FORMAT(' <kPointMesh nx="',i0,'" ny="',i0,'" nz="',i0,'" gamma="',l1,'"/>')
WRITE (fileNum,210) div(1),div(2),div(3),kptGamma
......
......@@ -169,7 +169,7 @@
numSpecies = SIZE(speciesRepAtomType)
CALL w_inpXML(&
atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,(/1,1,1/),kpts%l_gamma,&
cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,kpts%nmop,kpts%l_gamma,&
noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
atomTypeSpecies,speciesRepAtomType,.TRUE.,filename,&
......@@ -361,9 +361,10 @@
a1(:) = a1(:) / scale
a2(:) = a2(:) / scale
a3(:) = a3(:) / scale
kpts%specificationType = 3
CALL w_inpXML(&
atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,(/1,1,1/),kpts%l_gamma,&
cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,kpts%nmop,kpts%l_gamma,&
noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
......
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