(git:34ef472)
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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. More... | |
subroutine, public | get_restart_wfn (qs_env) |
reads the restart file. At the moment only SCF (means only real) More... | |
subroutine, public | calc_update_rho (qs_env) |
calculates the density from the complex MOs and passes the density to qs_env. More... | |
subroutine, public | calc_update_rho_sparse (qs_env) |
Copies the density matrix back into the qs_envrhorho_ao. More... | |
subroutine, public | calculate_p_imaginary (qs_env, rtp, matrix_p_im, keep_sparsity) |
... More... | |
subroutine, public | write_rtp_mos_to_output_unit (qs_env, rtp) |
... More... | |
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. More... | |
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 122 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 257 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 430 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 522 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 570 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 621 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 720 of file rt_propagation_utils.F.