Functions/Subroutines
subroutine, public	fhxc_force (qs_env, ex_env, gs_mos, full_kernel, debug_forces)
	Calculate direct tddft forces. Calculate the three last terms of the response vector in equation 49 and the first term of \Lambda_munu in equation 51 in J. Chem. Theory Comput. 2022, 18, 7, 4186–4202 (https://doi.org/10.1021/acs.jctc.2c00144)

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. Calculate the three last terms of the response vector in equation 49 and the first term of \Lambda_munu in equation 51 in J. Chem. Theory Comput. 2022, 18, 7, 4186–4202 (https://doi.org/10.1021/acs.jctc.2c00144)

Parameters

qs_env	Holds all system information relevant for the calculation.
ex_env	Holds the response vector ex_envcpmos and Lambda ex_envmatrix_wx1.
gs_mos	MO coefficients of the ground state.
full_kernel	...
debug_forces	...

History

01.2020 screated [JGH]

Definition at line 165 of file qs_tddfpt2_fhxc_forces.F.

◆ stda_force()

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

qs_env	...
ex_env	...
gs_mos	...
stda_env	...
sub_env	...
work	...
debug_forces	...

Definition at line 1373 of file qs_tddfpt2_fhxc_forces.F.

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Functions/Subroutines

Function/Subroutine Documentation

◆ fhxc_force()

◆ stda_force()