qs_tddfpt2_fprint Module Reference

Functions/Subroutines
subroutine, public	tddfpt_print_forces (qs_env, evects, evals, ostrength, print_section, gs_mos, kernel_env, sub_env, work_matrices)
	Calculate and print forces of selected excited states.

Function/Subroutine Documentation

tddfpt_print_forces()

subroutine, public qs_tddfpt2_fprint::tddfpt_print_forces	(	type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type), dimension(:, :), intent(in)	evects,
		real(kind=dp), dimension(:), intent(in)	evals,
		real(kind=dp), dimension(:), intent(in)	ostrength,
		type(section_vals_type), pointer	print_section,
		type(tddfpt_ground_state_mos), dimension(:), pointer	gs_mos,
		type(kernel_env_type)	kernel_env,
		type(tddfpt_subgroup_env_type)	sub_env,
		type(tddfpt_work_matrices)	work_matrices
	)

Calculate and print forces of selected excited states.

Parameters

qs_env	Information on Kinds and Particles
evects	TDDFPT trial vectors (SIZE(evects,1) – number of spins; SIZE(evects,2) – number of excited states to print)
evals	TDDFPT eigenvalues
ostrength	...
print_section	...
gs_mos	molecular orbitals optimised for the ground state
kernel_env	...
sub_env	...
work_matrices	...

History

• 10.2022 created [JGH]

Definition at line 100 of file qs_tddfpt2_fprint.F.

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