Skip to content

Allow specification of band numbers #401

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
davidbowler merged 1 commit into from
Feb 17, 2025
Merged

Allow specification of band numbers #401

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
34 changes: 18 additions & 16 deletions tools/PostProcessing/read_module.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -235,23 +235,25 @@ subroutine read_input
E_procwf_max = fdf_double('Process.max_wf_E',E_wf_max)
! Is the range relative to Ef (T) or absolute (F)
flag_procwf_range_Ef = fdf_boolean('Process.WFRangeRelative',.true.)
if(abs(E_procwf_max-E_procwf_min)>1e-8_double) then
flag_proc_range = .true.
else
n_bands_process = fdf_integer('Process.noWF',0)
if(n_bands_process>0) then
allocate(band_proc_no(n_bands_process))
if (fdf_block('WaveFunctionsProcess')) then
if(1+block_end-block_start<n_bands_process) then
write(*,*) "Too few wf no in WaveFunctionsOut: ",1+block_end-block_start,n_bands_process
stop
end if
do i=1,n_bands_process
read(unit=input_array(block_start+i-1),fmt=*) band_proc_no(i)
end do
call fdf_endblock
n_bands_process = fdf_integer('Process.noWF',0)
if(n_bands_process>0) then
allocate(band_proc_no(n_bands_process))
if (fdf_block('WaveFunctionsProcess')) then
if(1+block_end-block_start<n_bands_process) then
write(*,*) "Too few wf no in WaveFunctionsOut: ",1+block_end-block_start,n_bands_process
stop
end if
flag_proc_range = .false.
do i=1,n_bands_process
read(unit=input_array(block_start+i-1),fmt=*) band_proc_no(i)
end do
call fdf_endblock
end if
flag_proc_range = .false.
else
if(abs(E_procwf_max-E_procwf_min)>1e-8_double) then
flag_proc_range = .true.
else
call cq_abort("Need either a range or a number of bands")
end if
end if
end if ! i_job == 3 or 4 or 5
Expand Down