qs_tddfpt2_forces Module Reference

Functions/Subroutines
subroutine, public	tddfpt_forces_main (qs_env, gs_mos, ex_env, kernel_env, sub_env, work_matrices)
	Perform TDDFPT gradient calculation. This routine calculates the response vector R of Eq. 49 in J. Chem. Theory Comput. 2022, 18, 4186−4202 (https://doi.org/10.1021/acs.jctc.2c00144) in ex_envcpmos and a few contributions to the gradient.

Function/Subroutine Documentation

tddfpt_forces_main()

subroutine, public qs_tddfpt2_forces::tddfpt_forces_main	(	type(qs_environment_type), pointer	qs_env,
		type(tddfpt_ground_state_mos), dimension(:), pointer	gs_mos,
		type(excited_energy_type), pointer	ex_env,
		type(kernel_env_type)	kernel_env,
		type(tddfpt_subgroup_env_type)	sub_env,
		type(tddfpt_work_matrices)	work_matrices
	)

Perform TDDFPT gradient calculation. This routine calculates the response vector R of Eq. 49 in J. Chem. Theory Comput. 2022, 18, 4186−4202 (https://doi.org/10.1021/acs.jctc.2c00144) in ex_envcpmos and a few contributions to the gradient.

Parameters

qs_env	Quickstep environment
gs_mos	...
ex_env	Holds: Response vector ex_envcpmos = R Difference density ex_envmatrix_pe = T Matrix ex_envmatrix_hz = H_munu[T]
kernel_env	...
sub_env	...
work_matrices	...

History

• 10.2022 created JHU

Definition at line 163 of file qs_tddfpt2_forces.F.

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