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fixed a bug for bulkfs_plane_calc
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quanshengwu committed Jun 3, 2018
1 parent ccdd151 commit bae0b9a
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1 change: 1 addition & 0 deletions soc/fermisurface.f90
Original file line number Diff line number Diff line change
Expand Up @@ -536,6 +536,7 @@ subroutine fermisurface
#endif

dos_total= 0d0

do ik=1, knv3
do i=1, NumberofSelectedOrbitals
dos_total(ik)= dos_total(ik)+ dos_mpi(ik, Selected_Orbitals(i))
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36 changes: 36 additions & 0 deletions soc/readHmnR.f90
Original file line number Diff line number Diff line change
Expand Up @@ -106,5 +106,41 @@ subroutine readHmnR()
crvec(:, iR)= Rua*irvec(1,iR) + Rub*irvec(2,iR) + Ruc*irvec(3,iR)
enddo

!> setup SelectedOrbitals if not specified by input.dat
if (.not.allocated(Selected_Orbitals)) then
NumberofSelectedOrbitals= Num_wann
allocate(Selected_Orbitals(NumberofSelectedOrbitals))
do i=1, Num_wann
Selected_Orbitals(i)= i
enddo
endif

if (cpuid==0) write(stdout, *)' '
if (cpuid==0) write(stdout, *)'>> SelectedOrbitals'
if (cpuid==0) write(stdout, '(a, 3i10)')'>> Number of orbitals selected (including spin degenarcy)', &
NumberofSelectedOrbitals
if (cpuid==0) write(stdout, '(a)')'>> Orbitals are'
if (cpuid==0) write(stdout, '(1000i5)')Selected_Orbitals(:)

!> setup SELECTEDBANDS
if (.not.allocated(Selected_band_index))then
NumberofSelectedBands= Num_wann
allocate(Selected_band_index(NumberofSelectedBands))
do i=1, Num_wann
Selected_band_index(i)= i
enddo
endif

if (cpuid==0) write(stdout, *)' '
if (cpuid==0) write(stdout, *)'>> SELECTEDBANDS'
if (cpuid==0) write(stdout, '(a, 3i10)')'>> Number of bands selected ', &
NumberofSelectedBands
if (cpuid==0) write(stdout, '(a)')'>> Band indices are'
if (cpuid==0) write(stdout, '(1000i5)')Selected_band_index(:)
if (cpuid==0) write(stdout, *) ' '




return
end subroutine readHmnR

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