Commit 655a38a5 authored by Gregor Michalicek's avatar Gregor Michalicek

Add reading in of wann%atomlist in io/r_inpXML.F90

parent 3f9d75cd
......@@ -148,6 +148,7 @@ SUBROUTINE r_inpXML(&
INTEGER, ALLOCATABLE :: lmx1(:), nq1(:), nlhtp1(:)
INTEGER, ALLOCATABLE :: speciesLOEDeriv(:)
REAL, ALLOCATABLE :: speciesLOeParams(:), speciesLLOReal(:)
LOGICAL, ALLOCATABLE :: wannAtomList(:)
! Variables for MT radius testing:
......@@ -251,6 +252,8 @@ SUBROUTINE r_inpXML(&
ALLOCATE (kpts%ntetra(4,kpts%ntet),kpts%voltet(kpts%ntet))
ALLOCATE (wannAtomList(atoms%nat))
! Read in constants
xPathA = '/fleurInput/constants/constant'
......@@ -1610,6 +1613,7 @@ SUBROUTINE r_inpXML(&
banddos%l_orb = .TRUE.
banddos%orbCompAtom = na
END IF
wannAtomList(na) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@wannier'))
END DO
numberNodes = xmlGetNumberOfNodes(TRIM(ADJUSTL(xPathA))//'/absPos')
......@@ -1640,6 +1644,7 @@ SUBROUTINE r_inpXML(&
banddos%l_orb = .TRUE.
banddos%orbCompAtom = na
END IF
wannAtomList(na) = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathB))//'/@wannier'))
END DO
!Read in atom group specific noco parameters
......@@ -1857,6 +1862,31 @@ SUBROUTINE r_inpXML(&
!!! End of output section
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Generate / fill wann%atomlist(:) array
IF (wann%l_atomlist) THEN
absSum = 0
DO i = 1, atoms%nat
IF (wannAtomList(i)) absSum = absSum + 1
END DO
wann%atomlist_num = absSum
ALLOCATE(wann%atomlist(wann%atomlist_num))
j = 1
DO i = 1, atoms%nat
IF (wannAtomList(i)) THEN
wann%atomlist(j) = i
j = j + 1
END IF
END DO
ELSE
wann%atomlist_num = atoms%nat
ALLOCATE(wann%atomlist(wann%atomlist_num))
DO i = 1, atoms%nat
wann%atomlist(i) = i
END DO
END IF
DEALLOCATE(wannAtomList)
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! Start of non-XML input
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment