tbplas.Berry
- class tbplas.Berry(model: PrimitiveCell, overlap: PrimitiveCell = None, echo_details: bool = True)
Berry curvature and Chern number calculator.
- __init__(model: PrimitiveCell, overlap: PrimitiveCell = None, echo_details: bool = True) None
- Parameters:
model – model for which properties will be calculated
overlap – model holding the overlap of basis functions
echo_details – whether to output parallelization details
Methods
__init__
(model[, overlap, echo_details])Calculate band structure along given k_path. :return: (k_len, bands) k_len: (num_kpt,) float64 array, length of k-path bands: (num_kpt, num_bands) float64 array, band structure.
Calculate band structure along given k_path.
Calculate Berry curvature and Chern number for each band in FBZ.
Calculate total Berry curvature and Chern number in FBZ.
calc_dos
()Calculate density of states for given energy range and step. :return: (energies, dos) energies: (num_eng,) float64 array energies determined by e_min, e_max and e_step dos: (num_eng,) float64 array density of states in states/eV.
Calculate bands as well as eigenstates.
Attributes
Wrapper for determine the master process for compatibility.
- __init__(model: PrimitiveCell, overlap: PrimitiveCell = None, echo_details: bool = True) None
- Parameters:
model – model for which properties will be calculated
overlap – model holding the overlap of basis functions
echo_details – whether to output parallelization details
- calc_bands() Tuple[ndarray, ndarray]
Calculate band structure along given k_path. :return: (k_len, bands)
k_len: (num_kpt,) float64 array, length of k-path bands: (num_kpt, num_bands) float64 array, band structure
- calc_bands_scipy() Tuple[ndarray, ndarray]
Calculate band structure along given k_path.
This function calls C++ interface to set up the Hamiltonian. However, the diagonalization is done using scipy. For now this function is intended to be called by the ‘ParamFit’ class. It also works as an example for obtaining the Hamiltonian for post-process.
- Returns:
(k_len, bands) k_len: (num_kpt,) float64 array, length of k-path bands: (num_kpt, num_bands) float64 array, band structure
- calc_berry_curvature_kubo() BerryData
Calculate Berry curvature and Chern number for each band in FBZ. :return: Berry curvature in FBZ
- calc_berry_curvature_wilson() BerryData
Calculate total Berry curvature and Chern number in FBZ. :return: total Berry curvature in FBZ
- calc_dos() Tuple[ndarray, ndarray]
Calculate density of states for given energy range and step. :return: (energies, dos)
energies: (num_eng,) float64 array energies determined by e_min, e_max and e_step dos: (num_eng,) float64 array density of states in states/eV
- calc_states() Tuple[ndarray, ndarray]
Calculate bands as well as eigenstates.
- Returns:
(bands, states) bands: (num_kpt, num_bands) float64 array
band structure
- states: (num_kpt, num_bands, num_orb) complex128 array
eigenstates at each k-point, with each ROW being a state
- __weakref__
list of weak references to the object
- property is_master: bool
Wrapper for determine the master process for compatibility.