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subroutine, public | rt_propagation_utils::calc_s_derivs (qs_env) |
| Calculates dS/dR respectily the velocity weighted derivatves only needed for ehrenfest MD. More...
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subroutine, public | rt_propagation_utils::get_restart_wfn (qs_env) |
| reads the restart file. At the moment only SCF (means only real) More...
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subroutine, public | rt_propagation_utils::calc_update_rho (qs_env) |
| calculates the density from the complex MOs and passes the density to qs_env. More...
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subroutine, public | rt_propagation_utils::calc_update_rho_sparse (qs_env) |
| Copies the density matrix back into the qs_envrhorho_ao. More...
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subroutine, public | rt_propagation_utils::calculate_p_imaginary (qs_env, rtp, matrix_p_im, keep_sparsity) |
| ... More...
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subroutine, public | rt_propagation_utils::write_rtp_mos_to_output_unit (qs_env, rtp) |
| ... More...
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subroutine, public | rt_propagation_utils::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...
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