qs_tddfpt2_properties.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_tddfpt2_properties

Functions/Subroutines
subroutine, public	qs_tddfpt2_properties::tddfpt_dipole_operator (dipole_op_mos_occ, tddfpt_control, gs_mos, qs_env)
	Compute the action of the dipole operator on the ground state wave function.
subroutine, public	qs_tddfpt2_properties::tddfpt_print_summary (log_unit, evects, evals, ostrength, mult, dipole_op_mos_occ, dipole_form)
	Print final TDDFPT excitation energies and oscillator strengths.
subroutine, public	qs_tddfpt2_properties::tddfpt_print_excitation_analysis (log_unit, evects, evals, gs_mos, matrix_s, min_amplitude)
	Print excitation analysis.
subroutine, public	qs_tddfpt2_properties::tddfpt_print_nto_analysis (qs_env, evects, evals, ostrength, gs_mos, matrix_s, print_section)
	Print natural transition orbital analysis.
subroutine, public	qs_tddfpt2_properties::tddfpt_print_exciton_descriptors (log_unit, evects, gs_mos, matrix_s, do_directional_exciton_descriptors, qs_env)
	Print exciton descriptors, cf. Mewes et al., JCTC 14, 710-725 (2018)