def read(self, reader): WaveFunctions.read(self, reader) if 'coefficients' not in reader.wave_functions: return for kpt in self.kpt_u: C_nM = reader.wave_functions.proxy('coefficients', kpt.s, kpt.k) kpt.C_nM = self.bd.empty(self.setups.nao, dtype=self.dtype) for myn, C_M in enumerate(kpt.C_nM): n = self.bd.global_index(myn) # XXX number of bands could have been rounded up! if n >= len(C_nM): break C_M[:] = C_nM[n] * Bohr**1.5
def read(self, reader): WaveFunctions.read(self, reader) r = reader.wave_functions if 'coefficients' in r: self.read_wave_functions(r)