qs_tddfpt2_soc_utils.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	qs_tddfpt2_soc_utils
	Utilities absorption spectroscopy using TDDFPT with SOC.

Functions/Subroutines
subroutine, public	qs_tddfpt2_soc_utils::soc_dipole_operator (soc_env, tddfpt_control, qs_env, gs_mos)
	Build the atomic dipole operator.
subroutine, public	qs_tddfpt2_soc_utils::dip_vel_op (soc_env, qs_env, evec_fm, op, ideriv, tp, gs_coeffs, sggs_fm)
	This routine will construct the dipol operator within velocity representation.
subroutine, public	qs_tddfpt2_soc_utils::soc_contract_evect (fm_start, fm_res)
	...
subroutine, public	qs_tddfpt2_soc_utils::resort_evects (evects_cfm, sort)
	Used to find out, which state has which spin-multiplicity.