Functions/Subroutines
subroutine, public	fhxc_force (qs_env, ex_env, gs_mos, full_kernel, debug_forces)
	Calculate direct tddft forces.

subroutine, public	stda_force (qs_env, ex_env, gs_mos, stda_env, sub_env, work, debug_forces)
	Simplified Tamm Dancoff approach (sTDA). Kernel contribution to forces.

Function/Subroutine Documentation

◆ fhxc_force()

subroutine, public qs_tddfpt2_fhxc_forces::fhxc_force	(	type(qs_environment_type), pointer	qs_env,
		type(excited_energy_type), pointer	ex_env,
		type(tddfpt_ground_state_mos), dimension(:), pointer	gs_mos,
		type(full_kernel_env_type), intent(in)	full_kernel,
		logical, intent(in)	debug_forces
	)

Calculate direct tddft forces.

Parameters

History

Definition at line 160 of file qs_tddfpt2_fhxc_forces.F.

subroutine, public qs_tddfpt2_fhxc_forces::stda_force	(	type(qs_environment_type), pointer	qs_env,
		type(excited_energy_type), pointer	ex_env,
		type(tddfpt_ground_state_mos), dimension(:), pointer	gs_mos,
		type(stda_env_type), pointer	stda_env,
		type(tddfpt_subgroup_env_type)	sub_env,
		type(tddfpt_work_matrices)	work,
		logical, intent(in)	debug_forces
	)

Simplified Tamm Dancoff approach (sTDA). Kernel contribution to forces.

Parameters

Definition at line 1275 of file qs_tddfpt2_fhxc_forces.F.

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