Data_K class

class wannierberri.data_K.data_K.Data_K(system, dK, grid, Kpoint=None, Emin=-inf, Emax=inf, fftlib='fftw', npar_k=1, random_gauge=False, degen_thresh_random_gauge=0.0001)[source]

Bases: System, ABC

class to store many data calculated on a specific FFT grid. The stored data can be used to evaluate many quantities. Is destroyed after everything is evaluated for the FFT grid

Parameters:

random_gauge (bool) – applies random unitary rotations to degenerate states. Needed only for testing, to make sure that gauge covariance is preserved.
degen_thresh_random_gauge (float) – threshold to consider bands as degenerate for random_gauge
fftlib (str) – library used to perform fftlib : ‘fftw’ (defgault) or ‘numpy’ or ‘slow’

property A_H: Generalized Berry connection matrix, A^(H) as defined in eqn. (25) of 10.1103/PhysRevB.74.195118.

property A_H_internal: Generalized Berry connection matrix, A^(H) as defined in eqn. (25) of 10.1103/PhysRevB.74.195118. only internal term

property D_H

property Dcov

property E_K

abstract property HH_K: returns Wannier Hamiltonian for all points of the FFT grid

property SDCT: returns the SDC term

property UU_K

property V_covariant

covariant(name, commader=0, gender=0, save=True)[source]

property dEig_inv

property degen

property delE_K

get_bands_in_range_groups(emin, emax, degen_thresh=-1, degen_Kramers=False, sea=False, Emin=-inf, Emax=inf)[source]

get_bands_in_range_groups_ik(ik, emin, emax, degen_thresh=-1, degen_Kramers=False, sea=False, Emin=-inf, Emax=inf)[source]

property is_phonon

property kpoints_all

property nbands

property nk

phonon_freq_from_square(E)[source]: takes sqrt(|E|)*sign(E) for phonons, returns input for electrons

select_bands(energies)[source]

property tetraWeights

class wannierberri.data_K.Data_K_R(system, dK, grid, _FF_antisym=False, _CCab_antisym=False, **parameters)[source]

Bases: Data_K, System_R

The Data_K class for systems defined by R-space matrix elements (Wannier/TB)

E_K_corners_parallel()[source]

E_K_corners_tetra()[source]

property HH_K: returns Wannier Hamiltonian for all points of the FFT grid

Xbar(name, der=0)[source]

get_R_mat(key)[source]

class wannierberri.data_K.Data_K_k(system, dK, grid, Kpoint=None, Emin=-inf, Emax=inf, fftlib='fftw', npar_k=1, random_gauge=False, degen_thresh_random_gauge=0.0001)[source]

Bases: Data_K

The Data_K class for systems defined by k-dependent Hamiltonians (kp)

E_K_corners_parallel()[source]

E_K_corners_tetra()[source]

property HH_K: returns Wannier Hamiltonian for all points of the FFT grid

Xbar(name, der=0)[source]