qs_tddfpt2_fhxc Module Reference

Functions/Subroutines
subroutine, public	fhxc_kernel (Aop_evects, evects, is_rks_triplets, do_hfx, do_admm, qs_env, kernel_env, kernel_env_admm_aux, sub_env, work_matrices, admm_symm, admm_xc_correction, do_lrigpw)
	Compute action matrix-vector products with the FHxc Kernel. More...
subroutine, public	stda_kernel (Aop_evects, evects, is_rks_triplets, qs_env, stda_control, stda_env, sub_env, work_matrices)
	Compute action matrix-vector products with the sTDA Kernel. More...

Function/Subroutine Documentation

fhxc_kernel()

subroutine, public qs_tddfpt2_fhxc::fhxc_kernel	(	type(cp_fm_type), dimension(:, :), intent(in)	Aop_evects,
		type(cp_fm_type), dimension(:, :), intent(in)	evects,
		logical, intent(in)	is_rks_triplets,
		logical, intent(in)	do_hfx,
		logical, intent(in)	do_admm,
		type(qs_environment_type), pointer	qs_env,
		type(full_kernel_env_type), pointer	kernel_env,
		type(full_kernel_env_type), pointer	kernel_env_admm_aux,
		type(tddfpt_subgroup_env_type), intent(in)	sub_env,
		type(tddfpt_work_matrices), intent(inout)	work_matrices,
		logical, intent(in)	admm_symm,
		logical, intent(in)	admm_xc_correction,
		logical, intent(in)	do_lrigpw
	)

Compute action matrix-vector products with the FHxc Kernel.

Parameters

Aop_evects	action of TDDFPT operator on trial vectors (modified on exit)
evects	TDDFPT trial vectors
is_rks_triplets	indicates that a triplet excited states calculation using spin-unpolarised molecular orbitals has been requested
do_hfx	flag that activates computation of exact-exchange terms
do_admm	...
qs_env	Quickstep environment
kernel_env	kernel environment
kernel_env_admm_aux	kernel environment for ADMM correction
sub_env	parallel (sub)group environment
work_matrices	collection of work matrices (modified on exit)
admm_symm	use symmetric definition of ADMM kernel correction
admm_xc_correction	use ADMM XC kernel correction
do_lrigpw	...

History

• 06.2016 created [Sergey Chulkov]
• 03.2017 refactored [Sergey Chulkov]
• 04.2019 refactored [JHU]

Definition at line 95 of file qs_tddfpt2_fhxc.F.

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stda_kernel()

subroutine, public qs_tddfpt2_fhxc::stda_kernel	(	type(cp_fm_type), dimension(:, :), intent(in)	Aop_evects,
		type(cp_fm_type), dimension(:, :), intent(in)	evects,
		logical, intent(in)	is_rks_triplets,
		type(qs_environment_type), pointer	qs_env,
		type(stda_control_type)	stda_control,
		type(stda_env_type)	stda_env,
		type(tddfpt_subgroup_env_type)	sub_env,
		type(tddfpt_work_matrices), intent(inout)	work_matrices
	)

Compute action matrix-vector products with the sTDA Kernel.

Parameters

Aop_evects	action of TDDFPT operator on trial vectors (modified on exit)
evects	TDDFPT trial vectors
is_rks_triplets	indicates that a triplet excited states calculation using spin-unpolarised molecular orbitals has been requested
qs_env	Quickstep environment
stda_control	control parameters for sTDA kernel
stda_env	...
sub_env	parallel (sub)group environment
work_matrices	collection of work matrices (modified on exit)

History

• 04.2019 initial version [JHU]

Definition at line 489 of file qs_tddfpt2_fhxc.F.

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