Commit 07e81ce8 authored by S.Rost's avatar S.Rost

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 73474bef a7a14e46
......@@ -195,7 +195,7 @@
WRITE (27,913)
CLOSE (27)
900 FORMAT ('set terminal postscript enhanced "Times-Roman" 20')
900 FORMAT ('set terminal postscript enhanced color "Times-Roman" 20')
901 FORMAT ('set xlabel ""')
902 FORMAT ('set ylabel "E - E_F (eV)"')
903 FORMAT ('set nokey')
......
......@@ -231,10 +231,10 @@ CONTAINS
DO i = 1, atoms%nat
WRITE(atoms%label(i),'(i0)') i
END DO
DO i = 1, atoms%ntype
noel(i) = namat_const(atoms%nz(i))
atomTypeSpecies(i) = i
speciesRepAtomType(i) = i
DO iType = 1, atoms%ntype
noel(iType) = namat_const(atoms%nz(iType))
atomTypeSpecies(iType) = iType
speciesRepAtomType(iType) = iType
hybrid%lcutm1(iType) = 4
hybrid%lcutwf(iType) = atoms%lmax(iType) - atoms%lmax(iType) / 10
......
......@@ -169,17 +169,19 @@ module m_eig66_data
end function
INTEGER function eig66_data_mode(id)RESULT(mode)
INTEGER,INTENT(IN) :: id
TYPE(t_list),POINTER:: listpointer
mode=-1
listpointer=>linked_list
DO WHILE(associated(listpointer))
if (id==listpointer%id) THEN
mode=listpointer%data%io_mode
return
ENDIF
listpointer=>listpointer%next
ENDDO
INTEGER,INTENT(IN) :: id
TYPE(t_list),POINTER:: listpointer
mode=-1
listpointer=>linked_list
DO WHILE(associated(listpointer))
if (id==listpointer%id) THEN
mode=listpointer%data%io_mode
return
ENDIF
listpointer=>listpointer%next
ENDDO
END FUNCTION
end module m_eig66_data
......@@ -128,7 +128,7 @@ PRIVATE
INTEGER, ALLOCATABLE :: noccbd(:)
INTEGER, ALLOCATABLE :: nStart(:)
INTEGER, ALLOCATABLE :: nEnd(:)
REAL, ALLOCATABLE :: weights(:,:)
REAL, ALLOCATABLE :: weights(:,:) ! weights(band_idx, kpt_idx)
CONTAINS
PROCEDURE,PASS :: init => cdnvalJob_init
......
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