qs_tddfpt2_densities Module Reference

Functions/Subroutines
subroutine, public	tddfpt_construct_ground_state_orb_density (rho_orb_struct, rho_xc_struct, is_rks_triplets, qs_env, sub_env, wfm_rho_orb)
	Compute the ground-state charge density expressed in primary basis set.
subroutine, public	tddfpt_construct_aux_fit_density (rho_orb_struct, rho_aux_fit_struct, local_rho_set, qs_env, sub_env, wfm_rho_orb, wfm_rho_aux_fit, wfm_aux_orb)
	Project a charge density expressed in primary basis set into the auxiliary basis set.

Function/Subroutine Documentation

tddfpt_construct_ground_state_orb_density()

subroutine, public qs_tddfpt2_densities::tddfpt_construct_ground_state_orb_density	(	type(qs_rho_type), pointer	rho_orb_struct,
		type(qs_rho_type), pointer	rho_xc_struct,
		logical, intent(in)	is_rks_triplets,
		type(qs_environment_type), pointer	qs_env,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env,
		type(cp_fm_type), intent(in)	wfm_rho_orb )

Compute the ground-state charge density expressed in primary basis set.

Parameters

rho_orb_struct	ground-state density in primary basis set
rho_xc_struct	ground-state density in primary basis set for GAPW_XC
is_rks_triplets	indicates that the triplet excited states calculation using spin-unpolarised molecular orbitals has been requested
qs_env	Quickstep environment
sub_env	parallel (sub)group environment
wfm_rho_orb	work dense matrix with shape [nao x nao] distributed among processors of the given parallel group (modified on exit)

History

• 06.2018 created by splitting the subroutine tddfpt_apply_admm_correction() in two subroutines tddfpt_construct_ground_state_orb_density() and tddfpt_construct_aux_fit_density [Sergey Chulkov]

Definition at line 70 of file qs_tddfpt2_densities.F.

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tddfpt_construct_aux_fit_density()

subroutine, public qs_tddfpt2_densities::tddfpt_construct_aux_fit_density	(	type(qs_rho_type), pointer	rho_orb_struct,
		type(qs_rho_type), pointer	rho_aux_fit_struct,
		type(local_rho_type), pointer	local_rho_set,
		type(qs_environment_type), pointer	qs_env,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env,
		type(cp_fm_type), intent(inout)	wfm_rho_orb,
		type(cp_fm_type), intent(in)	wfm_rho_aux_fit,
		type(cp_fm_type), intent(in)	wfm_aux_orb )

Project a charge density expressed in primary basis set into the auxiliary basis set.

Parameters

rho_orb_struct	response density in primary basis set
rho_aux_fit_struct	response density in auxiliary basis set (modified on exit)
local_rho_set	GAPW density of auxiliary basis set density
qs_env	Quickstep environment
sub_env	parallel (sub)group environment
wfm_rho_orb	work dense matrix with shape [nao x nao] distributed among processors of the given parallel group (modified on exit)
wfm_rho_aux_fit	work dense matrix with shape [nao_aux x nao_aux] distributed among processors of the given parallel group (modified on exit)
wfm_aux_orb	work dense matrix with shape [nao_aux x nao] distributed among processors of the given parallel group (modified on exit)

History

• 03.2017 the subroutine tddfpt_apply_admm_correction() was originally created by splitting the subroutine tddfpt_apply_hfx() in two parts [Sergey Chulkov]
• 06.2018 created by splitting the subroutine tddfpt_apply_admm_correction() in two subroutines tddfpt_construct_ground_state_orb_density() and tddfpt_construct_aux_fit_density() in order to avoid code duplication [Sergey Chulkov]

Definition at line 159 of file qs_tddfpt2_densities.F.

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