qs_tddfpt2_soc Module Reference

Functions/Subroutines
subroutine, public	tddfpt_soc (qs_env, evals_a, evals_b, evects_a, evects_b, gs_mos)
	Perform TDDFPT-SOC calculation.

Function/Subroutine Documentation

tddfpt_soc()

subroutine, public qs_tddfpt2_soc::tddfpt_soc	(	type(qs_environment_type), intent(in), pointer	qs_env,
		real(kind=dp), dimension(:), intent(in)	evals_a,
		real(kind=dp), dimension(:), intent(in)	evals_b,
		type(cp_fm_type), dimension(:, :), intent(in)	evects_a,
		type(cp_fm_type), dimension(:, :), intent(in)	evects_b,
		type(tddfpt_ground_state_mos), dimension(:), pointer	gs_mos
	)

Perform TDDFPT-SOC calculation.

Parameters

qs_env	Quickstep environment
evals_a	eigenvalues for the singlet states
evals_b	eigenvalues for the triplet states
evects_a	eigenvectors for the singlet states
evects_b	eigenvectors for the triplet states
gs_mos	ground state orbitlas from the TDDFPT calculation

History

• 02.2023 created [Jan-Robert Vogt]

Note

Based on tddfpt2_methods and xas_tdp_utils.

Only rcs for now, but written with the addition of os in mind

Definition at line 139 of file qs_tddfpt2_soc.F.

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