Commit 3f874fe8 authored by Gregor Michalicek's avatar Gregor Michalicek

Always write out k-point list to out.xml

parent f2771d78
......@@ -12,25 +12,27 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
USE m_xmlOutput
TYPE(t_mpi), INTENT(IN) :: mpi
TYPE(t_input), INTENT(IN) :: input
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_stars), INTENT(IN) :: stars
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_vacuum), INTENT(IN) :: vacuum
TYPE(t_obsolete), INTENT(IN) :: obsolete
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_oneD), INTENT(IN) :: oneD
TYPE(t_hybrid), INTENT(IN) :: hybrid
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_banddos), INTENT(IN) :: banddos
TYPE(t_sliceplot), INTENT(IN) :: sliceplot
CLASS(t_xcpot), INTENT(IN) :: xcpot
TYPE(t_input), INTENT(IN) :: input
TYPE(t_sym), INTENT(IN) :: sym
TYPE(t_stars), INTENT(IN) :: stars
TYPE(t_atoms), INTENT(IN) :: atoms
TYPE(t_vacuum), INTENT(IN) :: vacuum
TYPE(t_obsolete), INTENT(IN) :: obsolete
TYPE(t_kpts), INTENT(IN) :: kpts
TYPE(t_oneD), INTENT(IN) :: oneD
TYPE(t_hybrid), INTENT(IN) :: hybrid
TYPE(t_cell), INTENT(IN) :: cell
TYPE(t_banddos), INTENT(IN) :: banddos
TYPE(t_sliceplot), INTENT(IN) :: sliceplot
CLASS(t_xcpot), INTENT(IN) :: xcpot
TYPE(t_noco), INTENT(IN) :: noco
TYPE(t_dimension), INTENT(IN) :: dimension
TYPE(t_enpara), INTENT(IN) :: enpara
TYPE(t_sphhar), INTENT(IN) :: sphhar
CHARACTER(LEN=20) :: attributes(7)
INTEGER :: i
REAL :: sumWeight
CHARACTER(LEN=20) :: attributes(7)
CALL openXMLElementNoAttributes('numericalParameters')
......@@ -56,6 +58,21 @@ SUBROUTINE writeOutParameters(mpi,input,sym,stars,atoms,vacuum,obsolete,kpts,&
CALL writeXMLElementFormPoly('bands',(/'numbands'/),&
attributes(:1),reshape((/9,8/),(/1,2/)))
sumWeight = SUM(kpts%wtkpt(:kpts%nkpt))
WRITE(attributes(1),'(f0.8)') kpts%posScale
WRITE(attributes(2),'(f0.8)') sumWeight
WRITE(attributes(3),'(i0)') kpts%nkpt
CALL openXMLElementFormPoly('kPointList',(/'posScale ', 'weightScale', 'count '/),&
attributes(:3),reshape((/8,11,5,10,10,5/),(/3,2/)))
DO i = 1, kpts%nkpt
WRITE(attributes(1),'(f12.6)') kpts%wtkpt(i)
WRITE(attributes(2),'(f12.6)') kpts%bk(1,i)
WRITE(attributes(3),'(f12.6)') kpts%bk(2,i)
WRITE(attributes(4),'(f12.6)') kpts%bk(3,i)
CALL writeXMLElementForm('kPoint', (/'weight'/), attributes(:1),reshape((/6,12/),(/1,2/)),attributes(2:4))
END DO
CALL closeXMLElement('kPointList')
CALL closeXMLElement('numericalParameters')
END SUBROUTINE writeOutParameters
......
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