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Added final state printing
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@wuppersaver
wuppersaver committed Aug 2, 2023
1 parent fcc1713 commit 28053e4
Showing 1 changed file with 47 additions and 14 deletions.
61 changes: 47 additions & 14 deletions optados/src/photo.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -2456,20 +2456,24 @@ subroutine write_qe_output_files
else
matrix_unit = io_file_unit()
write (char_e, '(F7.3)') temp_photon_energy
filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_qe_matrix.dat'
if (index(devel_flag, 'final') > 0 .and. index(photo_model, '3step') > 0) then
filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_qe_matrix_final.dat'
else
filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_qe_matrix.dat'
end if
open (unit=matrix_unit, action='write', file=filename)
call io_date(cdate, ctime)
write (matrix_unit, *) '## OptaDOS Photoemission: Printing QE Matrix on ', cdate, ' at ', ctime
write (matrix_unit, *) '## Seedname: ', trim(seedname)
write (matrix_unit, *) '## Photoemission Model: ', trim(photo_model)
write (matrix_unit, *) '## Photon Energy: ', trim(adjustl(char_e))
! if (index(devel_flag, 'final') > 0 .and. index(photo_model, '3step') > 0) then
! write (matrix_unit, *) '## Writing the sum over 3-step initial states contributions'
! write (matrix_unit, *) '## The written values are contributions of final states to the total'
! elseif (index(devel_flag, 'final') .eq. 0 .and. index(photo_model, '3step') > 0) then
! write (matrix_unit, *) '## Writing the sum over 3-step final states contributions'
! write (matrix_unit, *) '## The written values are contributions of initial states to the total'
! end if
if (index(devel_flag, 'final') > 0 .and. index(photo_model, '3step') > 0) then
write (matrix_unit, *) '## Writing the contributions of excitations into the !!FINAL!! states'
! write (matrix_unit, *) '## The written values are contributions of final states to the total'
! elseif (index(devel_flag, 'final') .eq. 0 .and. index(photo_model, '3step') > 0) then
! write (matrix_unit, *) '## Writing the sum over 3-step final states contributions'
! write (matrix_unit, *) '## The written values are contributions of initial states to the total'
end if
write (matrix_unit, *) '## Find band energies and fractional k-point coordinates in: ', trim(seedname), '.bands'

! Printing out the info on root_node
Expand All @@ -2489,6 +2493,19 @@ subroutine write_qe_output_files
end do
end do
end do
else if (index(devel_flag, 'final') > 0) then
write (matrix_unit, *) '## (Reduced) QE Matrix where each row contains the contributions from each band'
write (matrix_unit, *) '## at a certain k-point, spin, and atom'
write (matrix_unit, '(1x,a31,4(1x,I5),1x,1a)') '## (Reduced) QE Matrix Shape: (', nbands, nspins, kpt_total, max_atoms,&
& ')'
do atom = 1, max_atoms + 1
if (atom .eq. max_atoms + 1) write (matrix_unit, *) '## Bulk Contribution:'
do N = 1, num_kpoints_on_node(my_node_id)
do N_spin = 1, nspins
write (matrix_unit, '(9999(ES16.8E3))') (sum(qe_tsm(1:nbands, n_eigen, N_spin, N, atom)), n_eigen=1, nbands)
end do
end do
end do
else
write (matrix_unit, *) '## (Reduced) QE Matrix where each row contains the contributions from each band'
write (matrix_unit, *) '## at a certain k-point, spin, and atom'
Expand Down Expand Up @@ -2612,7 +2629,11 @@ subroutine write_distributed_qe_data(kpt_total)
if (on_root) then
! Writing header to output file
write (char_e, '(F7.3)') temp_photon_energy
filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_qe_matrix.dat'
if (index(devel_flag, 'final') > 0 .and. index(photo_model, '3step') > 0) then
filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_qe_matrix_final.dat'
else
filename = trim(seedname)//'_'//trim(photo_model)//'_'//trim(adjustl(char_e))//'_qe_matrix.dat'
end if
matrix_unit = io_file_unit()
open (unit=matrix_unit, action='write', file=filename)
call io_date(cdate, ctime)
Expand All @@ -2634,7 +2655,11 @@ subroutine write_distributed_qe_data(kpt_total)
if (index(photo_model, '3step') > 0) then
allocate (tsm_reduced(nbands, nspins, num_kpoints_on_node(0), max_atoms + 1), stat=ierr)
if (ierr /= 0) call io_error('Error: write_distributed_qe_data - failed to allocate tsm_reduced')
tsm_reduced = sum(qe_tsm, dim=2)
if (index(devel_flag, 'final') > 0) then
tsm_reduced = sum(qe_tsm, dim=1)
else
tsm_reduced = sum(qe_tsm, dim=2)
end if
end if
end if
! For each atom until max_atoms+1
Expand Down Expand Up @@ -2669,11 +2694,19 @@ subroutine write_distributed_qe_data(kpt_total)
end do
! - write root qe_matrix elements
if (index(photo_model, '3step') > 0) then
do N = 1, num_kpoints_on_node(my_node_id)
do N_spin = 1, nspins
write (matrix_unit, '(9999(ES16.8E3))') (sum(qe_tsm(n_eigen, 1:nbands, N_spin, N, atom)), n_eigen=1, nbands)
if (index(devel_flag, 'final') > 0) then
do N = 1, num_kpoints_on_node(my_node_id)
do N_spin = 1, nspins
write (matrix_unit, '(9999(ES16.8E3))') (sum(qe_tsm(1:nbands, n_eigen, N_spin, N, atom)), n_eigen=1, nbands)
end do
end do
end do
else
do N = 1, num_kpoints_on_node(my_node_id)
do N_spin = 1, nspins
write (matrix_unit, '(9999(ES16.8E3))') (sum(qe_tsm(n_eigen, 1:nbands, N_spin, N, atom)), n_eigen=1, nbands)
end do
end do
end if
elseif (index(photo_model, '1step') > 0) then
do N = 1, num_kpoints_on_node(my_node_id)
do N_spin = 1, nspins
Expand Down

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