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	bandstructure_primitive_cell (qs_env, bs_env, eigenvalues, filename, fm_h_gamma)
	...
subroutine, public	bandstructure_primitive_cell_spinor (qs_env, bs_env, eigenvalues, filename, cfm_h_gamma_spinor)
	...
subroutine, public	dos_pdos_ldos (qs_env, bs_env)
	...
subroutine, public	get_fname (fname, bs_env, ikp, scf_gw, ispin, soc)
	...
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)
	...

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 120 of file post_scf_bandstructure_utils.F.

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bandstructure_primitive_cell()

subroutine, public post_scf_bandstructure_utils::bandstructure_primitive_cell	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env,
		real(kind=dp), dimension(:, :), allocatable	eigenvalues,
		character(len=*)	filename,
		type(cp_fm_type)	fm_h_gamma
	)

...

Parameters

qs_env	...
bs_env	...
eigenvalues	...
filename	...
fm_h_Gamma	...

Definition at line 929 of file post_scf_bandstructure_utils.F.

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bandstructure_primitive_cell_spinor()

subroutine, public post_scf_bandstructure_utils::bandstructure_primitive_cell_spinor	(	type(qs_environment_type), pointer	qs_env,
		type(post_scf_bandstructure_type), pointer	bs_env,
		real(kind=dp), dimension(:, :), allocatable	eigenvalues,
		character(len=*)	filename,
		type(cp_cfm_type)	cfm_h_gamma_spinor
	)

...

Parameters

qs_env	...
bs_env	...
eigenvalues	...
filename	...
cfm_h_Gamma_spinor	...

Definition at line 1076 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 1338 of file post_scf_bandstructure_utils.F.

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get_fname()

subroutine, public post_scf_bandstructure_utils::get_fname	(	character(len=default_string_length)	fname,
		type(post_scf_bandstructure_type), pointer	bs_env,
		integer	ikp,
		character(len=*)	scf_gw,
		integer, optional	ispin,
		logical, optional	soc
	)

...

Parameters

fname	...
bs_env	...
ikp	...
scf_gw	...
ispin	...
SOC	...

Definition at line 2319 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 2700 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	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 2831 of file post_scf_bandstructure_utils.F.

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