Utilities absorption spectroscopy using TDDFPT with SOC. More...

Functions/Subroutines
subroutine, public	soc_dipole_operator (soc_env, tddfpt_control, qs_env, gs_mos)
	Build the atomic dipole operator.

subroutine, public	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	soc_contract_evect (fm_start, fm_res)
	...

subroutine, public	resort_evects (evects_cfm, sort)
	Used to find out, which state has which spin-multiplicity.

Detailed Description

Utilities absorption spectroscopy using TDDFPT with SOC.

Function/Subroutine Documentation

subroutine, public qs_tddfpt2_soc_utils::soc_dipole_operator	(	type(soc_env_type), target	soc_env,
		type(tddfpt2_control_type), pointer	tddfpt_control,
		type(qs_environment_type), intent(in), pointer	qs_env,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos
	)

Build the atomic dipole operator.

Parameters

soc_env	...
tddfpt_control	informations on how to build the operaot
qs_env	Qucikstep environment
gs_mos	...

Definition at line 90 of file qs_tddfpt2_soc_utils.F.

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subroutine, public qs_tddfpt2_soc_utils::dip_vel_op	(	type(soc_env_type), target	soc_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:, :), intent(in)	evec_fm,
		type(dbcsr_type), intent(inout)	op,
		integer, intent(in)	ideriv,
		logical, intent(in)	tp,
		type(cp_fm_type), optional, pointer	gs_coeffs,
		type(cp_fm_type), intent(inout), optional	sggs_fm
	)

This routine will construct the dipol operator within velocity representation.

Parameters

Definition at line 349 of file qs_tddfpt2_soc_utils.F.

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subroutine, public qs_tddfpt2_soc_utils::soc_contract_evect	(	type(cp_fm_type), dimension(:, :), intent(in)	fm_start,
		type(cp_fm_type), intent(inout)	fm_res
	)

...

Parameters

fm_start	...
fm_res	...

Definition at line 451 of file qs_tddfpt2_soc_utils.F.

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subroutine, public qs_tddfpt2_soc_utils::resort_evects	(	type(cp_cfm_type), intent(inout)	evects_cfm,
		integer, dimension(:), intent(out), allocatable	sort
	)

Used to find out, which state has which spin-multiplicity.

Parameters

evects_cfm	...
sort	...

Definition at line 517 of file qs_tddfpt2_soc_utils.F.

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