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Fix problems with WF and pDOS output #461

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Merged
davidbowler merged 1 commit into from
Jul 3, 2026
Merged

Fix problems with WF and pDOS output #461

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11 changes: 7 additions & 4 deletions src/initial_read_module.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -811,6 +811,8 @@ end subroutine read_and_write
!! Added grid specification of EXX coarse/standard/fine
!! 2025/02/03 nakata
!! Set flag_out_wf = .true. expricitly when flag_write_projected_DOS is .true.
!! 2026/07/03 09:47 dave
!! Turn off WF and/or pDOS output except for static, diagonalisation runs
!! TODO
!! SOURCE
!!
Expand Down Expand Up @@ -1777,24 +1779,25 @@ subroutine read_input(start, start_L, titles, vary_mu,&
if(flag_wf_range_Ef.AND.abs(E_wf_min)<very_small.AND.abs(E_wf_max)<very_small) then
flag_out_wf = .false.
flag_wf_range_Ef = .false.
if(inode==ionode) write(io_lun,'(2x,"Setting IO.outputWF F as no bands range given")')
call cq_warn(sub_name,"Setting IO.outputWF F as no bands range given")
end if
end if
else
call cq_abort("Won't output WFs for Order(N) or non-static runs")
call cq_warn(sub_name,"Cannot output WFs for O(N) or non-static runs; setting IO.outputWF F")
flag_out_wf = .false.
end if
end if
! pDOS output
flag_write_projected_DOS = fdf_boolean('IO.write_proj_DOS',.false.)
if(flag_write_projected_DOS) then
if(flag_diagonalisation) then
if(flag_diagonalisation .and. leqi(runtype,'static')) then
flag_out_wf = .true.
E_wf_min = fdf_double('IO.min_wf_E',-BIG)
E_wf_max = fdf_double('IO.max_wf_E',BIG)
flag_wf_range_Ef = fdf_boolean('IO.WFRangeRelative',.true.)
else
call cq_warn(sub_name,"Cannot output pDOS for O(N) or non-static runs; setting IO.write_proj_DOS F")
flag_write_projected_DOS = .false.
if(inode==ionode) write(io_lun,'(2x,"Setting IO.write_proj_DOS F as solving O(N)")')
end if
end if
!!$
Expand Down
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