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dipelm_io Module Reference
Functions/Subroutines | |
| subroutine | read_moments (lu_pw_dipoles, format_pw_dipoles, nset_pw_dipoles, dipoles, iprint, iwrite, ifail) |
| subroutine | read_old_DIPTRANS (legacy_input, first_ip, no_targ_states, ibound_state, ngrdproj, ngrdalign, euler_angle_limits, scat_angle_limits) |
| subroutine | read_ADM_KQ (iwrite, adm_kq_file, kq, akq) |
| Reads in the Aligned Distribution Moments from a formatted file. The file format is similar to the other UKRmol-out programs such as T-matrix file where the channels are stored in the header and the matrices follows. Includes the possibility to trigger auto-generation of AKQs using the string 'autogenerate_perfect_aligned_lmax_', see code. | |
| subroutine | generate_perfect_aligned_ADM_KQ (iwrite, lmax, n_t, kq, akq) |
| Generates the Aligned Distribution Moments for the perfectly aligned case with molecular axis axis along the direction (theta,phi=0), where theta varies between 0 and pi/2, including the end points, on a grid of n_t points. In this case the AKQ moments are simply spherical harmonics. | |
| subroutine | read_time_file (iwrite, time_file, time) |
| Reads in the time-steps for the aligned calculations. Includes the possibility to trigger auto-generation of time axis using the string 'autogenerate_time_', see code. | |
| subroutine | write_cross_section_and_beta_parameters (dipoles, select_ion_states, select_neutral_states, output_style, xsec, beta_1, beta_2l, beta_2c) |
| subroutine | write_aligned_cross_section_and_beta_parameters (dipoles, select_ion_states, select_neutral_states, time, en_start, en_end, select_photon_en, lbig_max, cmp_xsec, beta_lql, beta_lqc) |
| subroutine | write_MFDip (dipoles, electron_direction, steps_elec_direction, ion_state, neutral_state, mfdip) |
| subroutine | write_MFPAD (dipoles, electron_direction, steps_elec_direction, ion_state, neutral_state, mfpad) |
| subroutine | write_LFDip (dipoles, electron_direction, steps_elec_direction, grid_alpha, grid_beta, grid_gamma, ion_state, neutral_state, lfdip) |
| subroutine | write_LFPAD (dipoles, electron_direction, steps_elec_direction, grid_alpha, grid_beta, grid_gamma, ion_state, neutral_state, lfpad) |
Function/Subroutine Documentation
◆ generate_perfect_aligned_ADM_KQ()
| subroutine dipelm_io::generate_perfect_aligned_ADM_KQ | ( | integer, intent(in) | iwrite, |
| integer, intent(in) | lmax, | ||
| integer, intent(in) | n_t, | ||
| integer, dimension(:,:), allocatable | kq, | ||
| complex(idp), dimension(:,:), allocatable | akq ) |
Generates the Aligned Distribution Moments for the perfectly aligned case with molecular axis axis along the direction (theta,phi=0), where theta varies between 0 and pi/2, including the end points, on a grid of n_t points. In this case the AKQ moments are simply spherical harmonics.
◆ read_ADM_KQ()
| subroutine dipelm_io::read_ADM_KQ | ( | integer, intent(in) | iwrite, |
| character(len=255), intent(in) | adm_kq_file, | ||
| integer, dimension(:,:), allocatable | kq, | ||
| complex(idp), dimension(:,:), allocatable | akq ) |
Reads in the Aligned Distribution Moments from a formatted file. The file format is similar to the other UKRmol-out programs such as T-matrix file where the channels are stored in the header and the matrices follows. Includes the possibility to trigger auto-generation of AKQs using the string 'autogenerate_perfect_aligned_lmax_', see code.
◆ read_moments()
| subroutine dipelm_io::read_moments | ( | integer, dimension(maxprop_par), intent(in) | lu_pw_dipoles, |
| character(len=11), intent(in) | format_pw_dipoles, | ||
| integer, dimension(maxprop_par), intent(in) | nset_pw_dipoles, | ||
| type(moments) | dipoles, | ||
| integer | iprint, | ||
| integer | iwrite, | ||
| integer | ifail ) |
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◆ read_old_DIPTRANS()
| subroutine dipelm_io::read_old_DIPTRANS | ( | logical | legacy_input, |
| real(idp) | first_ip, | ||
| integer | no_targ_states, | ||
| integer | ibound_state, | ||
| integer, dimension(2) | ngrdproj, | ||
| integer, dimension(3) | ngrdalign, | ||
| real(idp), dimension(6) | euler_angle_limits, | ||
| real(idp), dimension(4) | scat_angle_limits ) |
◆ read_time_file()
| subroutine dipelm_io::read_time_file | ( | integer, intent(in) | iwrite, |
| character(len=255), intent(in) | time_file, | ||
| real(idp), dimension(:), allocatable | time ) |
Reads in the time-steps for the aligned calculations. Includes the possibility to trigger auto-generation of time axis using the string 'autogenerate_time_', see code.
◆ write_aligned_cross_section_and_beta_parameters()
| subroutine dipelm_io::write_aligned_cross_section_and_beta_parameters | ( | type(moments) | dipoles, |
| integer, dimension(:) | select_ion_states, | ||
| integer, dimension(:) | select_neutral_states, | ||
| real(idp), dimension(:) | time, | ||
| integer | en_start, | ||
| integer | en_end, | ||
| real(idp), dimension(:) | select_photon_en, | ||
| integer | lbig_max, | ||
| complex(idp), dimension(:,:,:,:), allocatable | cmp_xsec, | ||
| complex(idp), dimension(:,:,:,:,:), allocatable | beta_lql, | ||
| complex(idp), dimension(:,:,:,:,:), allocatable | beta_lqc ) |
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◆ write_cross_section_and_beta_parameters()
| subroutine dipelm_io::write_cross_section_and_beta_parameters | ( | type(moments) | dipoles, |
| integer, dimension(:) | select_ion_states, | ||
| integer, dimension(:) | select_neutral_states, | ||
| integer | output_style, | ||
| real(idp), dimension(:,:,:) | xsec, | ||
| real(idp), dimension(:,:,:) | beta_1, | ||
| real(idp), dimension(:,:,:) | beta_2l, | ||
| real(idp), dimension(:,:,:) | beta_2c ) |
- Todo
- Finalize the file formats and names for cross sections and beta parameters
◆ write_LFDip()
| subroutine dipelm_io::write_LFDip | ( | type(moments) | dipoles, |
| real(idp), dimension(4) | electron_direction, | ||
| integer, dimension(2) | steps_elec_direction, | ||
| real(idp), dimension(:) | grid_alpha, | ||
| real(idp), dimension(:) | grid_beta, | ||
| real(idp), dimension(:) | grid_gamma, | ||
| integer | ion_state, | ||
| integer | neutral_state, | ||
| complex(idp), dimension(:,:,:,:) | lfdip ) |
◆ write_LFPAD()
| subroutine dipelm_io::write_LFPAD | ( | type(moments) | dipoles, |
| real(idp), dimension(4) | electron_direction, | ||
| integer, dimension(2) | steps_elec_direction, | ||
| real(idp), dimension(:) | grid_alpha, | ||
| real(idp), dimension(:) | grid_beta, | ||
| real(idp), dimension(:) | grid_gamma, | ||
| integer | ion_state, | ||
| integer | neutral_state, | ||
| real(idp), dimension(:,:,:,:) | lfpad ) |
◆ write_MFDip()
| subroutine dipelm_io::write_MFDip | ( | type(moments) | dipoles, |
| real(idp), dimension(4) | electron_direction, | ||
| integer, dimension(2) | steps_elec_direction, | ||
| integer | ion_state, | ||
| integer | neutral_state, | ||
| complex(idp), dimension(:,:,:) | mfdip ) |
