def __init__(self, stencil, parallel, initksl, gd, nvalence, setups, bd, dtype, world, kd, kptband_comm, timer, reuse_wfs_method=None, collinear=True): FDPWWaveFunctions.__init__(self, parallel, initksl, reuse_wfs_method=reuse_wfs_method, collinear=collinear, gd=gd, nvalence=nvalence, setups=setups, bd=bd, dtype=dtype, world=world, kd=kd, kptband_comm=kptband_comm, timer=timer) # Kinetic energy operator: self.kin = Laplace(self.gd, -0.5, stencil, self.dtype) self.taugrad_v = None # initialized by MGGA functional
def __init__(self, ecut, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, world, kd, timer): self.ecut = ecut / units.Hartree # Set dtype=complex and gamma=False: kd.gamma = False FDPWWaveFunctions.__init__(self, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, complex, world, kd, timer) orthoksl.gd = self.pd self.matrixoperator = MatrixOperator(orthoksl) self.wd = self.pd
def __init__(self, stencil, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, dtype, world, kd, kptband_comm, timer): FDPWWaveFunctions.__init__(self, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, dtype, world, kd, kptband_comm, timer) # Kinetic energy operator: self.kin = Laplace(self.gd, -0.5, stencil, self.dtype) self.matrixoperator = MatrixOperator(self.orthoksl) self.taugrad_v = None # initialized by MGGA functional
def __init__(self, stencil, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, dtype, world, kd, timer=None): FDPWWaveFunctions.__init__(self, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, dtype, world, kd, timer) # Kinetic energy operator: self.kin = Laplace(self.gd, -0.5, stencil, self.dtype) self.matrixoperator = MatrixOperator(self.orthoksl) self.taugrad_v = None # initialized by MGGA functional
def __init__(self, stencil, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, dtype, world, kd, timer=None): FDPWWaveFunctions.__init__(self, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, dtype, world, kd, timer) self.wd = self.gd # wave function descriptor # Kinetic energy operator: self.kin = Laplace(self.gd, -0.5, stencil, self.dtype, allocate=False) self.matrixoperator = MatrixOperator(orthoksl)
def __init__(self, ecut, fftwflags, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, dtype, world, kd, timer): self.ecut = ecut self.fftwflags = fftwflags self.ng_k = None # number of G-vectors for all IBZ k-points FDPWWaveFunctions.__init__(self, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, dtype, world, kd, timer) self.orthoksl.gd = self.pd self.matrixoperator = MatrixOperator(self.orthoksl)
def __init__(self, ecut, fftwflags, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, dtype, world, kd, kptband_comm, timer): self.ecut = ecut self.fftwflags = fftwflags self.ng_k = None # number of G-vectors for all IBZ k-points FDPWWaveFunctions.__init__(self, diagksl, orthoksl, initksl, gd, nvalence, setups, bd, dtype, world, kd, kptband_comm, timer) self.orthoksl.gd = self.pd self.matrixoperator = MatrixOperator(self.orthoksl)