qs_tddfpt2_types Module Reference

Functions/Subroutines
subroutine, public	tddfpt_create_work_matrices (work_matrices, gs_mos, nstates, do_hfx, do_admm, do_hfxlr, do_exck, qs_env, sub_env)
	Allocate work matrices for full kernel. More...
subroutine, public	hfxsr_create_work_matrices (work_matrices, qs_env, admm_env)
	Allocate work matrices for hfxsr. More...
subroutine, public	stda_create_work_matrices (work_matrices, gs_mos, nstates, qs_env, sub_env)
	Allocate work matrices for sTDA kernel. More...
subroutine, public	tddfpt_release_work_matrices (work_matrices, sub_env)
	Release work matrices. More...

Function/Subroutine Documentation

tddfpt_create_work_matrices()

subroutine, public qs_tddfpt2_types::tddfpt_create_work_matrices	(	type(tddfpt_work_matrices), intent(out)	work_matrices,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos,
		integer, intent(in)	nstates,
		logical, intent(in)	do_hfx,
		logical, intent(in)	do_admm,
		logical, intent(in)	do_hfxlr,
		logical, intent(in)	do_exck,
		type(qs_environment_type), pointer	qs_env,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env
	)

Allocate work matrices for full kernel.

Parameters

work_matrices	work matrices (allocated on exit)
gs_mos	occupied and virtual molecular orbitals optimised for the ground state
nstates	number of excited states to converge
do_hfx	flag that requested to allocate work matrices required for computation of exact-exchange terms
do_admm	...
do_hfxlr	...
do_exck	...
qs_env	Quickstep environment
sub_env	parallel group environment

History

• 02.2017 created [Sergey Chulkov]

Definition at line 222 of file qs_tddfpt2_types.F.

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hfxsr_create_work_matrices()

subroutine, public qs_tddfpt2_types::hfxsr_create_work_matrices	(	type(tddfpt_work_matrices), intent(inout)	work_matrices,
		type(qs_environment_type), pointer	qs_env,
		type(admm_type), pointer	admm_env
	)

Allocate work matrices for hfxsr.

Parameters

work_matrices	work matrices (allocated on exit)
qs_env	...
admm_env	...

Definition at line 554 of file qs_tddfpt2_types.F.

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stda_create_work_matrices()

subroutine, public qs_tddfpt2_types::stda_create_work_matrices	(	type(tddfpt_work_matrices), intent(out)	work_matrices,
		type(tddfpt_ground_state_mos), dimension(:), intent(in)	gs_mos,
		integer, intent(in)	nstates,
		type(qs_environment_type), pointer	qs_env,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env
	)

Allocate work matrices for sTDA kernel.

Parameters

work_matrices	work matrices (allocated on exit)
gs_mos	occupied and virtual molecular orbitals optimised for the ground state
nstates	number of excited states to converge
qs_env	Quickstep environment
sub_env	parallel group environment

History

• 04.2019 created from full kernel version [JHU]

Definition at line 633 of file qs_tddfpt2_types.F.

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tddfpt_release_work_matrices()

subroutine, public qs_tddfpt2_types::tddfpt_release_work_matrices	(	type(tddfpt_work_matrices), intent(inout)	work_matrices,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env
	)

Release work matrices.

Parameters

work_matrices	work matrices (destroyed on exit)
sub_env	parallel group environment

History

• 02.2017 created [Sergey Chulkov]

Definition at line 764 of file qs_tddfpt2_types.F.

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