pengwann.interactions.WannierInteraction

class pengwann.interactions.WannierInteraction(i, j, bl_i, bl_j, dos_matrix=None, h_ij=None, p_ij=None, iwohp=None, iwobi=None, population=None)

Stores data regarding the interaction between two Wannier functions.

Attributes:

iint

The index identifying Wannier function i.

jint

The index identifying Wannier function j.

bl_indarray of np.int_

The Bravais lattice vector specifying the translation of Wannier function i relative to its home cell.

bl_jndarray of np.int_

The Bravais lattice vector specifying the translation of Wannier function j relative to its home cell.

tagstr

Generate a simple string that identifies this particular WannierInteraction.

dos_matrixndarray of float or None, optional

The DOS matrix associated with the interaction. Defaults to None.

wohpndarray of float or None

The WOHP associated with the interaction.

wobindarray of float or None

The WOBI associated with the interaction.

h_ijfloat or None, optional

The element of the Wannier Hamiltonian associated with the interaction. Defaults to None.

p_ijfloat or None, optional

The element of the Wannier density matrix associated with the interaction. Defaults to None.

iwohpfloat or ndarray of float or None, optional

The IWOHP (integrated WOHP) associated with the interaction. Defaults to None.

iwobifloat or ndarray of float or None, optional

The IWOBI (integrated WOBI) associated with the interaction. Defaults to None.

populationfloat or ndarray of float or None, optional

The population (integrated DOS matrix) associated with the interaction. Defaults to None.

Methods

with_integrals(energies, mu)

Return a new WannierInteraction object with integrated descriptors.

Notes

It is expected that this class will normally be initialised with solely the data required to specify the interacting Wannier functions: the indices i and j alongside the Bravais lattice vectors bl_i and bl_j. The remaining fields will usually only be set by methods of the DescriptorCalculator class.