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, 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, 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)
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)
