Documentation for module qs_band_structure

Calculation of band structures

source: qs_band_structure.F
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public Subroutines/Functions:

Main routine for band structure calculation
diagonalize KS matrices at a set of kpoints

SUBROUTINEcalculate_band_structure(qs_env)

Main routine for band structure calculation

Arguments:
POINTER
:: qs_env ...

SUBROUTINEcalculate_kp_orbitals(qs_env, kpoint, scheme, nadd, mp_grid, kpgeneral, group_size_ext)

diagonalize KS matrices at a set of kpoints

Arguments:
POINTER
:: qs_env ...
POINTER
:: kpoint ...
CHARACTER(*),
INTENT(in)
:: scheme ...
INTEGER,
INTENT(in)
:: nadd ...
INTEGER,
INTENT(in),
OPTIONAL
:: mp_grid(3) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: kpgeneral(:,:) ...
INTEGER,
INTENT(in),
OPTIONAL
:: group_size_ext ...