Exemple #1
0
    def initialize_wave_functions_from_basis_functions(self, basis_functions,
                                                       density, hamiltonian,
                                                       spos_ac):
        FDPWWaveFunctions.initialize_wave_functions_from_basis_functions(
            self, basis_functions, density, hamiltonian, spos_ac)

        for kpt in self.kpt_u:
            kpt.psit_nG = self.pd.fft(kpt.psit_nG)
Exemple #2
0
    def initialize_wave_functions_from_basis_functions(self, basis_functions,
                                                       density, hamiltonian,
                                                       spos_ac):
        FDPWWaveFunctions.initialize_wave_functions_from_basis_functions(
            self, basis_functions, density, hamiltonian, spos_ac)

        for kpt in self.kpt_u:
            kpt.psit_nG = self.pd.fft(kpt.psit_nG)