Source code for gpaw.kpoint

# Copyright (C) 2003  CAMP
# Please see the accompanying LICENSE file for further information.

"""This module defines a ``KPoint`` class."""
from typing import Optional
from gpaw.projections import Projections

[docs]class KPoint: """Class for a single k-point. The KPoint class takes care of all wave functions for a certain k-point and a certain spin. Attributes: eps_n: float ndarray Eigenvalues. f_n: float ndarray Occupation numbers. The occupation numbers already include the k-point weight in supercell calculations. """ def __init__(self, weightk: float, weight: float, s: int, k: int, q: int, phase_cd=None): """Construct k-point object. Parameters: weightk: Weight of this k-point. weight: Old confusing weight. s: int Spin index: up or down (0 or 1). k: int k-point IBZ-index. q: int local k-point index. phase_cd: complex ndarray Bloch phase-factors for translations - axis c=0,1,2 and direction d=0,1. """ self.weightk = weightk # pure k-point weight self.weight = weight # old confusing weight self.s = s # spin index self.k = k # k-point index self.q = q # local k-point index self.phase_cd = phase_cd self.eps_n = None self.f_n = None self._projections: Optional[Projections] = None # Only one of these two will be used: self.psit = None # UniformGridMatrix/PWExpansionMatrix self.C_nM = None # LCAO coefficients for wave functions # LCAO stuff: self.rho_MM = None self.S_MM = None self.T_MM = None def __repr__(self): return (f'KPoint(weight={self.weight}, weightk={self.weightk}, ' f's={self.s}, k={self.k}, q={self.q})') @property def projections(self) -> Projections: assert self._projections is not None return self._projections @projections.setter def projections(self, value): self._projections = value @property def P_ani(self): if self._projections is not None: return {a: P_ni for a, P_ni in self.projections.items()} @property def psit_nG(self): if self.psit is not None: return self.psit.array