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(git:a535875)
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(git:a535875)
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Routines needed for EMD. More...
Functions/Subroutines | |
| subroutine, public | calc_s_derivs (qs_env) |
| Calculates dS/dR respectily the velocity weighted derivatves only needed for ehrenfest MD. | |
| subroutine, public | get_restart_wfn (qs_env) |
| reads the restart file. At the moment only SCF (means only real) | |
| subroutine, public | calc_update_rho (qs_env) |
| calculates the density from the complex MOs and passes the density to qs_env. | |
| subroutine, public | calc_update_rho_sparse (qs_env) |
| Copies the density matrix back into the qs_envrhorho_ao. | |
| subroutine, public | calculate_p_imaginary (qs_env, rtp, matrix_p_im, keep_sparsity) |
| ... | |
| subroutine, public | write_rtp_mos_to_output_unit (qs_env, rtp) |
| ... | |
| subroutine, public | write_rtp_mo_cubes (qs_env, rtp) |
| Write the time dependent amplitude of the MOs in real grid. Very close to qs_scf_post_gpw/qs_scf_post_occ_cubes subroutine. | |
| subroutine, public | warn_section_unused (section, subsection_name, error_message) |
| Warn about unused sections of the print section - only implemented for some of the methods. | |
| subroutine, public | read_moments (moments_section, orig_start, current_start, moments, times, mom_read) |
| Attempt to read the moments from a previously written file. | |
| subroutine, public | recalculate_fields (fields, times, orig_start, i_start, dft_control) |
| Recalculates the field for index range given by orig_start and i_start, with times taken from the times array. | |
Routines needed for EMD.
| subroutine, public rt_propagation_utils::calc_s_derivs | ( | type(qs_environment_type), pointer | qs_env | ) |
Calculates dS/dR respectily the velocity weighted derivatves only needed for ehrenfest MD.
| qs_env | the qs environment |
Definition at line 132 of file rt_propagation_utils.F.
| subroutine, public rt_propagation_utils::get_restart_wfn | ( | type(qs_environment_type), pointer | qs_env | ) |
reads the restart file. At the moment only SCF (means only real)
| qs_env | ... |
Definition at line 267 of file rt_propagation_utils.F.
| subroutine, public rt_propagation_utils::calc_update_rho | ( | type(qs_environment_type), pointer | qs_env | ) |
calculates the density from the complex MOs and passes the density to qs_env.
| qs_env | ... |
Definition at line 441 of file rt_propagation_utils.F.
| subroutine, public rt_propagation_utils::calc_update_rho_sparse | ( | type(qs_environment_type), pointer | qs_env | ) |
Copies the density matrix back into the qs_envrhorho_ao.
| qs_env | ... |
Definition at line 533 of file rt_propagation_utils.F.
| subroutine, public rt_propagation_utils::calculate_p_imaginary | ( | type(qs_environment_type), pointer | qs_env, |
| type(rt_prop_type), pointer | rtp, | ||
| type(dbcsr_p_type), dimension(:), pointer | matrix_p_im, | ||
| logical, optional | keep_sparsity | ||
| ) |
...
| qs_env | ... |
| rtp | ... |
| matrix_p_im | ... |
| keep_sparsity | ... |
Definition at line 581 of file rt_propagation_utils.F.
| subroutine, public rt_propagation_utils::write_rtp_mos_to_output_unit | ( | type(qs_environment_type), pointer | qs_env, |
| type(rt_prop_type), pointer | rtp | ||
| ) |
...
| qs_env | ... |
| rtp | ... |
Definition at line 632 of file rt_propagation_utils.F.
| subroutine, public rt_propagation_utils::write_rtp_mo_cubes | ( | type(qs_environment_type), pointer | qs_env, |
| type(rt_prop_type), pointer | rtp | ||
| ) |
Write the time dependent amplitude of the MOs in real grid. Very close to qs_scf_post_gpw/qs_scf_post_occ_cubes subroutine.
| qs_env | ... |
| rtp | ... |
Definition at line 732 of file rt_propagation_utils.F.
| subroutine, public rt_propagation_utils::warn_section_unused | ( | type(section_vals_type), pointer | section, |
| character(len=*) | subsection_name, | ||
| character(len=*) | error_message | ||
| ) |
Warn about unused sections of the print section - only implemented for some of the methods.
| section | Parent section |
| subsection_name | Name of the subsection which is not used even when explicitly included |
| error_message | Message to display as warning |
Definition at line 894 of file rt_propagation_utils.F.
| subroutine, public rt_propagation_utils::read_moments | ( | type(section_vals_type), pointer | moments_section, |
| integer | orig_start, | ||
| integer | current_start, | ||
| complex(kind=dp), dimension(:, :, :), pointer | moments, | ||
| real(kind=dp), dimension(:), optional, pointer | times, | ||
| logical, optional | mom_read | ||
| ) |
Attempt to read the moments from a previously written file.
| moments_section | Print key section for the moments trace |
| orig_start | Index from which the original calculation started (given by input file) |
| current_start | The current start index from which the calculation continues |
| moments | Moment trace, where the read entries are overwritten |
| times | Optional time trace, where again the read entries are overwritten |
| mom_read | Whether moments were actually read |
Definition at line 915 of file rt_propagation_utils.F.
| subroutine, public rt_propagation_utils::recalculate_fields | ( | complex(kind=dp), dimension(:, :), pointer | fields, |
| real(kind=dp), dimension(:), pointer | times, | ||
| integer | orig_start, | ||
| integer | i_start, | ||
| type(dft_control_type), pointer | dft_control | ||
| ) |
Recalculates the field for index range given by orig_start and i_start, with times taken from the times array.
| fields | Array, where relevant indices are recalculated |
| times | Array of input times |
| orig_start | original start (in case of restarts) |
| i_start | current start |
| dft_control | DFT parameters |
Definition at line 987 of file rt_propagation_utils.F.
1.9.8