rt_propagation_utils.F File Reference

#include "../base/base_uses.f90"

Go to the source code of this file.

Modules
module	rt_propagation_utils
	Routines needed for EMD.

Functions/Subroutines
subroutine, public	rt_propagation_utils::calc_s_derivs (qs_env)
	Calculates dS/dR respectily the velocity weighted derivatves only needed for ehrenfest MD.
subroutine, public	rt_propagation_utils::get_restart_wfn (qs_env)
	reads the restart file. At the moment only SCF (means only real)
subroutine, public	rt_propagation_utils::calc_update_rho (qs_env)
	calculates the density from the complex MOs and passes the density to qs_env.
subroutine, public	rt_propagation_utils::calc_update_rho_sparse (qs_env)
	Copies the density matrix back into the qs_envrhorho_ao.
subroutine, public	rt_propagation_utils::calculate_p_imaginary (qs_env, rtp, matrix_p_im, keep_sparsity)
	...
subroutine, public	rt_propagation_utils::write_rtp_mos_to_output_unit (qs_env, rtp)
	...
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.
subroutine, public	rt_propagation_utils::warn_section_unused (section, subsection_name, error_message)
	Warn about unused sections of the print section - only implemented for some of the methods.