Go to the source code of this file.
|
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. More...
|
|
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. More...
|
|
subroutine, public | qs_tddfpt2_properties::tddfpt_print_excitation_analysis (log_unit, evects, evals, gs_mos, matrix_s, min_amplitude) |
| Print excitation analysis. More...
|
|
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. More...
|
|