def __init__(self, kernel, nn=1):
"""Meta GGA functional.
nn: int
Number of neighbor grid points to use for FD stencil for
wave function gradient.
"""
self.nn = nn
GGA.__init__(self, kernel)
def __init__(self, atoms, parameters, qna_setup_name='PBE', alpha=2.0,
override_atoms=None, stencil=2):
# override_atoms is only used to test the partial derivatives
# of xc-functional
kernel = QNAKernel(self)
GGA.__init__(self, kernel, stencil=stencil)
self.atoms = atoms
self.parameters = parameters
self.qna_setup_name = qna_setup_name
self.alpha = alpha
self.override_atoms = override_atoms
self.orbital_dependent = False
def __init__(
self,
name,
world=None,
q0cut=5.0,
phi0=0.5,
ds=1.0,
Dmax=20.0,
nD=201,
ndelta=21,
soft_correction=False,
kernel=None,
Zab=None,
vdwcoef=1.0,
verbose=False,
energy_only=False,
):
"""vdW-DF.
parameters:
name: str
Name of functional.
world: MPI communicator
Communicator to parallelize over. Defaults to gpaw.mpi.world.
q0cut: float
Maximum value for q0.
phi0: float
Smooth value for phi(0,0).
ds: float
Cutoff for smooth kernel.
Dmax: float
Maximum value for D.
nD: int
Number of values for D in kernel-table.
ndelta: int
Number of values for delta in kernel-table.
soft_correction: bool
Correct for soft kernel.
kernel:
Which kernel to use.
Zab:
parameter in nonlocal kernel.
vdwcoef: float
Scaling of vdW energy.
verbose: bool
Print useful information.
"""
if world is None:
self.world = mpi.world
else:
self.world = world
self.q0cut = q0cut
self.phi0 = phi0
self.ds = ds
self.delta_i = np.linspace(0, 1.0, ndelta)
self.D_j = np.linspace(0, Dmax, nD)
self.verbose = verbose
self.read_table()
self.soft_correction = soft_correction
if soft_correction:
dD = self.D_j[1]
self.C_soft = np.dot(self.D_j ** 2, self.phi_ij[0]) * 4 * pi * dD
self.gd = None
self.energy_only = energy_only
self.timer = nulltimer
if name == "vdW-DF":
assert kernel is None and Zab is None
kernel = LibXC("GGA_X_PBE_R+LDA_C_PW")
Zab = -0.8491
elif name == "vdW-DF2":
assert kernel is None and Zab is None
kernel = LibXC("GGA_X_RPW86+LDA_C_PW")
Zab = -1.887
elif name == "optPBE-vdW":
assert kernel is None and Zab is None
kernel = LibXC("GGA_X_OPTPBE_VDW+LDA_C_PW")
Zab = -0.8491
elif name == "optB88-vdW":
assert kernel is None and Zab is None
kernel = LibXC("GGA_X_OPTB88_VDW+LDA_C_PW")
Zab = -0.8491
elif name == "C09-vdW":
assert kernel is None and Zab is None
kernel = LibXC("GGA_X_C09X+LDA_C_PW")
Zab = -0.8491
else:
assert kernel is not None and Zab is not None
self.Zab = Zab
GGA.__init__(self, kernel)
self.vdwcoef = vdwcoef
self.name = name
self.LDAc = LibXC("LDA_C_PW")
def __init__(self, kernel):
"""Meta GGA functional."""
GGA.__init__(self, kernel)
def __init__(self, kernel):
"""Meta GGA functional."""
GGA.__init__(self, kernel)
def __init__(self, name, kernel, **kwargs):
RealSpaceVDWFunctional.__init__(self, **kwargs)
GGA.__init__(self, kernel)
self.name = name
def __init__(self, name, kernel, **kwargs):
RealSpaceVDWFunctional.__init__(self, **kwargs)
GGA.__init__(self, kernel)
self.name = name
def __init__(self,
name,
world=None,
q0cut=5.0,
phi0=0.5,
ds=1.0,
Dmax=20.0,
nD=201,
ndelta=21,
soft_correction=False,
kernel=None,
Zab=None,
vdwcoef=1.0,
verbose=False,
energy_only=False):
"""vdW-DF.
parameters:
name: str
Name of functional.
world: MPI communicator
Communicator to parallelize over. Defaults to gpaw.mpi.world.
q0cut: float
Maximum value for q0.
phi0: float
Smooth value for phi(0,0).
ds: float
Cutoff for smooth kernel.
Dmax: float
Maximum value for D.
nD: int
Number of values for D in kernel-table.
ndelta: int
Number of values for delta in kernel-table.
soft_correction: bool
Correct for soft kernel.
kernel:
Which kernel to use.
Zab:
parameter in nonlocal kernel.
vdwcoef: float
Scaling of vdW energy.
verbose: bool
Print useful information.
"""
if world is None:
self.world = mpi.world
else:
self.world = world
self.q0cut = q0cut
self.phi0 = phi0
self.ds = ds
self.delta_i = np.linspace(0, 1.0, ndelta)
self.D_j = np.linspace(0, Dmax, nD)
self.verbose = verbose
self.read_table()
self.soft_correction = soft_correction
if soft_correction:
dD = self.D_j[1]
self.C_soft = np.dot(self.D_j**2, self.phi_ij[0]) * 4 * pi * dD
self.gd = None
self.energy_only = energy_only
self.timer = nulltimer
if name == 'vdW-DF':
assert kernel is None and Zab is None
kernel = LibXC('GGA_X_PBE_R+LDA_C_PW')
Zab = -0.8491
elif name == 'vdW-DF2':
assert kernel is None and Zab is None
kernel = LibXC('GGA_X_PW86+LDA_C_PW')
Zab = -1.887
self.Zab = Zab
GGA.__init__(self, kernel)
self.vdwcoef = vdwcoef
self.name = name
self.LDAc = LibXC('LDA_C_PW')
