def set_setups(self, setups): self.pd = PWDescriptor(self.ecut, self.gd, self.kd.ibzk_qc) pt = LFC(self.gd, [setup.pt_j for setup in setups], self.kpt_comm, dtype=self.dtype, forces=True) self.pt = PWLFC(pt, self.pd) FDPWWaveFunctions.set_setups(self, setups)
def set_setups(self, setups): self.timer.start('PWDescriptor') self.pd = PWDescriptor(self.ecut, self.gd, self.dtype, self.kd, self.fftwflags) self.timer.stop('PWDescriptor') # Build array of number of plane wave coefficiants for all k-points # in the IBZ: self.ng_k = np.zeros(self.kd.nibzkpts) for kpt in self.kpt_u: if kpt.s == 0: self.ng_k[kpt.k] = len(self.pd.Q_qG[kpt.q]) self.kd.comm.sum(self.ng_k) self.pt = PWLFC([setup.pt_j for setup in setups], self.pd) FDPWWaveFunctions.set_setups(self, setups)
def set_setups(self, setups): self.timer.start('PWDescriptor') self.pd = PWDescriptor(self.ecut, self.gd, self.dtype, self.kd, self.fftwflags) self.timer.stop('PWDescriptor') # Build array of number of plane wave coefficiants for all k-points # in the IBZ: self.ng_k = np.zeros(self.kd.nibzkpts, dtype=int) for kpt in self.kpt_u: if kpt.s == 0: self.ng_k[kpt.k] = len(self.pd.Q_qG[kpt.q]) self.kd.comm.sum(self.ng_k) self.pt = PWLFC([setup.pt_j for setup in setups], self.pd) FDPWWaveFunctions.set_setups(self, setups)
def set_setups(self, setups): self.pt = LFC(self.gd, [setup.pt_j for setup in setups], self.kd, dtype=self.dtype, forces=True) FDPWWaveFunctions.set_setups(self, setups)