Commit 0b3b7f67 authored by Matthias Redies's avatar Matthias Redies

move prodbasis to right position

parent 37dda5d9
......@@ -344,12 +344,7 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,320) atoms%lmax(iAtomType),atoms%lnonsph(iAtomType)
IF(l_explicit.OR.hybrid%l_hybrid) THEN
315 FORMAT(' <prodBasis lcutm="',i0,'" lcutwf="',i0,'" select="',a,'"/>')
line = ''
WRITE(line,'(i0,1x,i0,1x,i0,1x,i0)') hybrid%select1(1:4,iAtomType)
WRITE (fileNum,315) hybrid%lcutm1(iAtomType), hybrid%lcutwf(iAtomType), TRIM(ADJUSTL(line))
END IF
WRITE (fileNum,'(a)') ' <electronConfig>'
......@@ -376,7 +371,12 @@ SUBROUTINE w_inpXML(&
321 FORMAT(' <energyParameters s="',i0,'" p="',i0,'" d="',i0,'" f="',i0,'"/>')
WRITE (fileNum,321) enpara%qn_el(0:3,iAtomType,1)
!END IF
IF(l_explicit.OR.hybrid%l_hybrid) THEN
315 FORMAT(' <prodBasis lcutm="',i0,'" lcutwf="',i0,'" select="',a,'"/>')
line = ''
WRITE(line,'(i0,1x,i0,1x,i0,1x,i0)') hybrid%select1(1:4,iAtomType)
WRITE (fileNum,315) hybrid%lcutm1(iAtomType), hybrid%lcutwf(iAtomType), TRIM(ADJUSTL(line))
END IF
IF (uIndices(1,iAtomType).NE.-1) THEN
! <ldaU l="2" U="5.5" J="0.9" l_amf="F"/>
......
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