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 (bs_env)
	...
subroutine, public	kpoint_init_cell_index_simple (kpoints, qs_env)
	...
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)
	...

Detailed Description

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 114 of file gw_utils.F.

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de_init_bs_env()

subroutine, public gw_utils::de_init_bs_env

(

type(post_scf_bandstructure_type), pointer

bs_env

)

...

Parameters

bs_env

...

Definition at line 172 of file gw_utils.F.

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kpoint_init_cell_index_simple()

subroutine, public gw_utils::kpoint_init_cell_index_simple	(	type(kpoint_type), pointer	kpoints,
		type(qs_environment_type), pointer	qs_env
	)

...

Parameters

kpoints	...
qs_env	...

Definition at line 488 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 518 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 1271 of file gw_utils.F.

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