post_scf_bandstructure_utils Module Reference

Functions/Subroutines
subroutine, public	create_and_init_bs_env (qs_env, bs_env, post_scf_bandstructure_section)
	...
subroutine, public	rsmat_to_kp (mat_rs, ispin, xkp, cell_to_index_scf, sab_nl, bs_env, cfm_kp, imag_rs_mat)
	...
subroutine, public	dos_pdos_ldos (qs_env, bs_env)
	...
subroutine, public	cfm_ikp_from_fm_gamma (cfm_ikp, fm_gamma, ikp, qs_env, kpoints, basis_type)
	...
subroutine, public	mic_contribution_from_ikp (bs_env, qs_env, fm_w_mic_freq_j, cfm_w_ikp_freq_j, ikp, kpoints, basis_type, wkp_ext)
	...
subroutine, public	compute_xkp (xkp, ikp_start, ikp_end, grid)
	...
subroutine, public	kpoint_init_cell_index_simple (kpoints, qs_env)
	...
subroutine, public	soc (qs_env, bs_env)
	...
subroutine, public	get_all_vbm_cbm_bandgaps (bs_env)
	...
subroutine, public	get_vbm_cbm_bandgaps (band_edges, ev, bs_env)
	...

Detailed Description

Author

Jan Wilhelm

Date

07.2023

Function/Subroutine Documentation

create_and_init_bs_env()

subroutine, public post_scf_bandstructure_utils::create_and_init_bs_env	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env,
		type(section_vals_type), pointer	post_scf_bandstructure_section
	)

...

Parameters

qs_env	...
bs_env	...
post_scf_bandstructure_section	...

Definition at line 128 of file post_scf_bandstructure_utils.F.

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rsmat_to_kp()

subroutine, public post_scf_bandstructure_utils::rsmat_to_kp	(	type(dbcsr_p_type), dimension(:, :), pointer	mat_rs,
		integer	ispin,
		real(kind=dp), dimension(3)	xkp,
		integer, dimension(:, :, :), pointer	cell_to_index_scf,
		type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl,
		type(post_scf_bandstructure_type), pointer	bs_env,
		type(cp_cfm_type)	cfm_kp,
		logical, optional	imag_rs_mat
	)

...

Parameters

mat_rs	...
ispin	...
xkp	...
cell_to_index_scf	...
sab_nl	...
bs_env	...
cfm_kp	...
imag_rs_mat	...

Definition at line 658 of file post_scf_bandstructure_utils.F.

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dos_pdos_ldos()

subroutine, public post_scf_bandstructure_utils::dos_pdos_ldos	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env
	)

...

Parameters

qs_env	...
bs_env	...

Definition at line 984 of file post_scf_bandstructure_utils.F.

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cfm_ikp_from_fm_gamma()

subroutine, public post_scf_bandstructure_utils::cfm_ikp_from_fm_gamma	(	type(cp_cfm_type)	cfm_ikp,
		type(cp_fm_type)	fm_gamma,
		integer	ikp,
		type(qs_environment_type), pointer	qs_env,
		type(kpoint_type), pointer	kpoints,
		character(len=*)	basis_type
	)

...

Parameters

cfm_ikp	...
fm_Gamma	...
ikp	...
qs_env	...
kpoints	...
basis_type	...

Definition at line 2344 of file post_scf_bandstructure_utils.F.

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mic_contribution_from_ikp()

subroutine, public post_scf_bandstructure_utils::mic_contribution_from_ikp	(	type(post_scf_bandstructure_type), pointer	bs_env,
		type(qs_environment_type), pointer	qs_env,
		type(cp_fm_type)	fm_w_mic_freq_j,
		type(cp_cfm_type)	cfm_w_ikp_freq_j,
		integer, intent(in)	ikp,
		type(kpoint_type), pointer	kpoints,
		character(len=*)	basis_type,
		real(kind=dp), optional	wkp_ext
	)

...

Parameters

bs_env	...
qs_env	...
fm_W_MIC_freq_j	...
cfm_W_ikp_freq_j	...
ikp	...
kpoints	...
basis_type	...
wkp_ext	...

Definition at line 2472 of file post_scf_bandstructure_utils.F.

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compute_xkp()

subroutine, public post_scf_bandstructure_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 2586 of file post_scf_bandstructure_utils.F.

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kpoint_init_cell_index_simple()

subroutine, public post_scf_bandstructure_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 2623 of file post_scf_bandstructure_utils.F.

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soc()

subroutine, public post_scf_bandstructure_utils::soc	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env
	)

...

Parameters

qs_env	...
bs_env	...

Definition at line 2655 of file post_scf_bandstructure_utils.F.

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get_all_vbm_cbm_bandgaps()

subroutine, public post_scf_bandstructure_utils::get_all_vbm_cbm_bandgaps

(

type(post_scf_bandstructure_type), pointer

bs_env

)

...

Parameters

bs_env

...

Definition at line 2838 of file post_scf_bandstructure_utils.F.

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get_vbm_cbm_bandgaps()

subroutine, public post_scf_bandstructure_utils::get_vbm_cbm_bandgaps	(	type(band_edges_type)	band_edges,
		real(kind=dp), dimension(:, :, :)	ev,
		type(post_scf_bandstructure_type), pointer	bs_env
	)

...

Parameters

band_edges	...
ev	...
bs_env	...

Definition at line 2862 of file post_scf_bandstructure_utils.F.

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