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.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)
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)
