gw_utils Module Reference

Functions/Subroutines
subroutine, public	create_and_init_bs_env_for_gw (qs_env, bs_env, bs_sec)
	...
subroutine, public	de_init_bs_env (qs_env, bs_env)
	Releases the memory-heavy GW intermediates that cannot be freed in bs_env_release, retaining the 3c neighbor list only when an AO-RI RT-BSE self-energy still needs it.
subroutine, public	rtbse_resolve_rirs_flag (qs_env, bs_env, rirs_kernel)
	Resolve the linRTBSE RI-RS kernel switch from the KERNEL_RI input and the GW default.
subroutine, public	compute_xkp (xkp, ikp_start, ikp_end, grid)
	...
subroutine, public	get_i_j_atoms (atoms_i, atoms_j, n_atom_i, n_atom_j, color_sub, bs_env)
	...
subroutine, public	add_r (cell_1, cell_2, index_to_cell, cell_1_plus_2, cell_found, cell_to_index, i_cell_1_plus_2)
	...
subroutine, public	is_cell_in_index_to_cell (cell, index_to_cell, cell_found)
	...
subroutine, public	get_v_tr_r (v_tr_r, pot_type, regularization_ri, bs_env, qs_env)
	...
subroutine, public	power (matrix, exponent, eps, cond_nr, min_ev, max_ev)
	...
subroutine, public	time_to_freq (bs_env, sigma_c_n_time, sigma_c_n_freq, ispin)
	...
subroutine, public	analyt_conti_and_print (bs_env, sigma_c_ikp_n_freq, sigma_x_ikp_n, v_xc_ikp_n, eigenval_scf, ikp, ispin)
	...

Detailed Description

History

01.2026 Maximilian Graml: add more bounds to exploit sparsity in 3c integrals, fixes

Author

Jan Wilhelm

Date

07.2023

Function/Subroutine Documentation

create_and_init_bs_env_for_gw()

subroutine, public gw_utils::create_and_init_bs_env_for_gw	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env,
		type(section_vals_type), pointer	bs_sec )

...

Parameters

qs_env	...
bs_env	...
bs_sec	...

Definition at line 159 of file gw_utils.F.

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de_init_bs_env()

subroutine, public gw_utils::de_init_bs_env	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env )

Releases the memory-heavy GW intermediates that cannot be freed in bs_env_release, retaining the 3c neighbor list only when an AO-RI RT-BSE self-energy still needs it.

Parameters

qs_env	Quickstep environment - used to resolve the RT-BSE kernel-RI setting
bs_env	Bandstructure environment whose intermediates are released

Definition at line 281 of file gw_utils.F.

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rtbse_resolve_rirs_flag()

subroutine, public gw_utils::rtbse_resolve_rirs_flag	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env,
		logical, intent(out), optional	rirs_kernel )

Resolve the linRTBSE RI-RS kernel switch from the KERNEL_RI input and the GW default.

Parameters

qs_env	Quickstep environment - source of the input section and the RTP method
bs_env	Bandstructure environment - provides the do_gw_ri_rs default
rirs_kernel	(optional) .TRUE. if the Hartree + SEX kernels use the RI-RS grid backend

Author

Maximilian Graml

Note

Single source of truth shared by create_rtbse_env (sets the flag) and de_init_bs_env (decides whether to retain nl_3c). KERNEL_RI=DEFAULT follows bs_envdo_gw_ri_rs; RS/AO force; forced .FALSE. for non-linearized (full) RT-BSE (warn on explicit RS).

Definition at line 326 of file gw_utils.F.

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compute_xkp()

subroutine, public gw_utils::compute_xkp	(	real(kind=dp), dimension(:, :), pointer	xkp,
		integer	ikp_start,
		integer	ikp_end,
		integer, dimension(3)	grid )

...

Parameters

xkp	...
ikp_start	...
ikp_end	...
grid	...

Definition at line 799 of file gw_utils.F.

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get_i_j_atoms()

subroutine, public gw_utils::get_i_j_atoms	(	integer, dimension(2)	atoms_i,
		integer, dimension(2)	atoms_j,
		integer	n_atom_i,
		integer	n_atom_j,
		integer	color_sub,
		type(post_scf_bandstructure_type), pointer	bs_env )

...

Parameters

atoms_i	...
atoms_j	...
n_atom_i	...
n_atom_j	...
color_sub	...
bs_env	...

Definition at line 1670 of file gw_utils.F.

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add_r()

subroutine, public gw_utils::add_r	(	integer, dimension(3)	cell_1,
		integer, dimension(3)	cell_2,
		integer, dimension(:, :)	index_to_cell,
		integer, dimension(3)	cell_1_plus_2,
		logical	cell_found,
		integer, dimension(:, :, :), intent(in), optional, pointer	cell_to_index,
		integer, intent(out), optional	i_cell_1_plus_2 )

...

Parameters

cell_1	...
cell_2	...
index_to_cell	...
cell_1_plus_2	...
cell_found	...
cell_to_index	...
i_cell_1_plus_2	...

Definition at line 3015 of file gw_utils.F.

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is_cell_in_index_to_cell()

subroutine, public gw_utils::is_cell_in_index_to_cell	(	integer, dimension(3)	cell,
		integer, dimension(:, :)	index_to_cell,
		logical	cell_found )

...

Parameters

cell	...
index_to_cell	...
cell_found	...

Definition at line 3055 of file gw_utils.F.

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get_v_tr_r()

subroutine, public gw_utils::get_v_tr_r	(	real(kind=dp), dimension(:, :, :), allocatable	v_tr_r,
		type(libint_potential_type)	pot_type,
		real(kind=dp)	regularization_ri,
		type(post_scf_bandstructure_type), pointer	bs_env,
		type(qs_environment_type), pointer	qs_env )

...

Parameters

V_tr_R	...
pot_type	...
regularization_RI	...
bs_env	...
qs_env	...

Definition at line 3301 of file gw_utils.F.

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power()

subroutine, public gw_utils::power	(	complex(kind=dp), dimension(:, :)	matrix,
		real(kind=dp)	exponent,
		real(kind=dp)	eps,
		real(kind=dp), optional	cond_nr,
		real(kind=dp), optional	min_ev,
		real(kind=dp), optional	max_ev )

...

Parameters

matrix	...
exponent	...
eps	...
cond_nr	...
min_ev	...
max_ev	...

Definition at line 3389 of file gw_utils.F.

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time_to_freq()

subroutine, public gw_utils::time_to_freq	(	type(post_scf_bandstructure_type), pointer	bs_env,
		real(kind=dp), dimension(:, :, :)	sigma_c_n_time,
		real(kind=dp), dimension(:, :, :)	sigma_c_n_freq,
		integer	ispin )

...

Parameters

bs_env	...
Sigma_c_n_time	...
Sigma_c_n_freq	...
ispin	...

Definition at line 3438 of file gw_utils.F.

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analyt_conti_and_print()

subroutine, public gw_utils::analyt_conti_and_print	(	type(post_scf_bandstructure_type), pointer	bs_env,
		real(kind=dp), dimension(:, :, :)	sigma_c_ikp_n_freq,
		real(kind=dp), dimension(:)	sigma_x_ikp_n,
		real(kind=dp), dimension(:)	v_xc_ikp_n,
		real(kind=dp), dimension(:)	eigenval_scf,
		integer	ikp,
		integer	ispin )

...

Parameters

bs_env	...
Sigma_c_ikp_n_freq	...
Sigma_x_ikp_n	...
V_xc_ikp_n	...
eigenval_scf	...
ikp	...
ispin	...

Definition at line 3501 of file gw_utils.F.

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