qs_tddfpt2_methods Module Reference

Functions/Subroutines
subroutine, public	tddfpt (qs_env, calc_forces, rixs_env)
	Perform TDDFPT calculation. If calc_forces then it also builds the response vector for the Z-vector method and calculates some contributions to the force.
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, nspins, 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,
		type(rixs_env_type), optional, pointer	rixs_env
	)

Perform TDDFPT calculation. If calc_forces then it also builds the response vector for the Z-vector method and calculates some contributions to the force.

Parameters

qs_env	Quickstep environment
calc_forces	...
rixs_env	...

History

• 05.2016 created [Sergey Chulkov]
• 06.2016 refactored to be used with Davidson eigensolver [Sergey Chulkov]
• 03.2017 cleaned and refactored [Sergey Chulkov]

Note

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

Definition at line 147 of file qs_tddfpt2_methods.F.

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tddfpt_input()

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

qs_env	Quickstep environment
do_hfx	...
do_admm	...
do_exck	...
do_hfxsr	...
do_hfxlr	...
xc_section	...
tddfpt_print_section	...
lri_section	...
hfxsr_section	...

Definition at line 610 of file qs_tddfpt2_methods.F.

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tddfpt_energies()

subroutine, public qs_tddfpt2_methods::tddfpt_energies	(	type(qs_environment_type), pointer	qs_env,
		integer	nstates,
		integer	nspins,
		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

qs_env	...
nstates	...
nspins	...
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	...

Definition at line 928 of file qs_tddfpt2_methods.F.

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