Functions/Subroutines
subroutine, public	tddfpt (qs_env, calc_forces)
	Perform TDDFPT calculation.

subroutine, public	tddfpt_input (qs_env, do_hfx, do_admm, do_exck, do_hfxsr, do_hfxlr, xc_section, tddfpt_print_section, lri_section, hfxsr_section)
	TDDFPT input.

subroutine, public	tddfpt_energies (qs_env, nstates, work_matrices, tddfpt_control, logger, tddfpt_print_section, evects, evals, gs_mos, tddfpt_section, s_evects, matrix_s, kernel_env, matrix_ks, sub_env, ostrength, dipole_op_mos_occ, mult, xc_section, full_kernel_env, kernel_env_admm_aux)
	The energy calculation has been moved to its own subroutine.

Function/Subroutine Documentation

◆ tddfpt()

subroutine, public qs_tddfpt2_methods::tddfpt	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(in)	calc_forces
	)

Perform TDDFPT calculation.

Parameters

qs_env	Quickstep environment
calc_forces	...

History

Note: Based on the subroutines tddfpt_env_init(), and tddfpt_env_deallocate().

Definition at line 142 of file qs_tddfpt2_methods.F.

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subroutine, public qs_tddfpt2_methods::tddfpt_input	(	type(qs_environment_type), pointer	qs_env,
		logical, intent(inout)	do_hfx,
		logical, intent(inout)	do_admm,
		logical, intent(inout)	do_exck,
		logical, intent(inout)	do_hfxsr,
		logical, intent(inout)	do_hfxlr,
		type(section_vals_type), pointer	xc_section,
		type(section_vals_type), pointer	tddfpt_print_section,
		type(section_vals_type), pointer	lri_section,
		type(section_vals_type), pointer	hfxsr_section
	)

TDDFPT input.

Parameters

Definition at line 555 of file qs_tddfpt2_methods.F.

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subroutine, public qs_tddfpt2_methods::tddfpt_energies	(	type(qs_environment_type), pointer	qs_env,
		integer	nstates,
		type(tddfpt_work_matrices)	work_matrices,
		type(tddfpt2_control_type), pointer	tddfpt_control,
		type(cp_logger_type), pointer	logger,
		type(section_vals_type), pointer	tddfpt_print_section,
		type(cp_fm_type), dimension(:, :), allocatable	evects,
		real(kind=dp), dimension(:), allocatable	evals,
		type(tddfpt_ground_state_mos), dimension(:), pointer	gs_mos,
		type(section_vals_type), pointer	tddfpt_section,
		type(cp_fm_type), dimension(:, :), allocatable	s_evects,
		type(dbcsr_p_type), dimension(:), pointer	matrix_s,
		type(kernel_env_type)	kernel_env,
		type(dbcsr_p_type), dimension(:), pointer	matrix_ks,
		type(tddfpt_subgroup_env_type)	sub_env,
		real(kind=dp), dimension(:), allocatable	ostrength,
		type(cp_fm_type), dimension(:, :), allocatable	dipole_op_mos_occ,
		integer	mult,
		type(section_vals_type), pointer	xc_section,
		type(full_kernel_env_type), target	full_kernel_env,
		type(full_kernel_env_type), target	kernel_env_admm_aux
	)

The energy calculation has been moved to its own subroutine.

Parameters

Definition at line 863 of file qs_tddfpt2_methods.F.

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