qs_band_structure Module Reference

Calculation of band structures. More...

Functions/Subroutines
subroutine, public	calculate_band_structure (qs_env)
	Main routine for band structure calculation. More...
subroutine, public	calculate_kp_orbitals (qs_env, kpoint, scheme, nadd, mp_grid, kpgeneral, group_size_ext)
	diagonalize KS matrices at a set of kpoints More...
subroutine, public	calculate_kpoints_for_bs (kpoint, scheme, group_size_ext, mp_grid, kpgeneral)
	... More...

Detailed Description

Calculation of band structures.

History

2015.06 created [JGH]

Author

JGH

Function/Subroutine Documentation

calculate_band_structure()

subroutine, public qs_band_structure::calculate_band_structure

(

type(qs_environment_type), pointer

qs_env

)

Main routine for band structure calculation.

Parameters

qs_env

...

Author

JGH

Definition at line 74 of file qs_band_structure.F.

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calculate_kp_orbitals()

subroutine, public qs_band_structure::calculate_kp_orbitals	(	type(qs_environment_type), pointer	qs_env,
		type(kpoint_type), pointer	kpoint,
		character(len=*), intent(in)	scheme,
		integer, intent(in)	nadd,
		integer, dimension(3), intent(in), optional	mp_grid,
		real(kind=dp), dimension(:, :), intent(in), optional	kpgeneral,
		integer, intent(in), optional	group_size_ext
	)

diagonalize KS matrices at a set of kpoints

Parameters

qs_env	...
kpoint	...
scheme	...
nadd	...
mp_grid	...
kpgeneral	...
group_size_ext	...

Author

JGH

Definition at line 302 of file qs_band_structure.F.

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calculate_kpoints_for_bs()

subroutine, public qs_band_structure::calculate_kpoints_for_bs	(	type(kpoint_type), pointer	kpoint,
		character(len=*), intent(in)	scheme,
		integer, intent(in), optional	group_size_ext,
		integer, dimension(3), intent(in), optional	mp_grid,
		real(kind=dp), dimension(:, :), intent(in), optional	kpgeneral
	)

...

Parameters

kpoint	...
scheme	...
group_size_ext	...
mp_grid	...
kpgeneral	...

Definition at line 347 of file qs_band_structure.F.

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