def __init__(self, obasis, grid, grid_terms, label='grid_group'):
'''
**Arguments:**
obasis
The orbital basis.
grid
A numerical integration grid. (must have ``points`` attribute
and ``integrate`` method.)
grid_terms
The contributions to the effective Hamiltonian. This must be
a list of instances of subclasses of
:py:class:`GridObservable`.
**Optional arguments:**
label
A label for the group.
'''
self.grid_terms = grid_terms
self.obasis = obasis
self.grid = grid
Observable.__init__(self, label)
def __init__(self, prefix, name):
self.exchange = name.startswith('x')
name = '%s_%s' % (prefix, name)
self._name = name
self._libxc_wrapper = LibXCWrapper(name)
log.cite('marques2012', 'using LibXC, the library of exchange and correlation functionals')
Observable.__init__(self, 'libxc_%s' % name)
def __init__(self, prefix, name):
self.exchange = name.startswith('x')
name = '%s_%s' % (prefix, name)
self._name = name
self._libxc_wrapper = LibXCWrapper(name)
log.cite(
'marques2012',
'using LibXC, the library of exchange and correlation functionals')
Observable.__init__(self, 'libxc_%s' % name)
def __init__(self, label='exchange_dirac', coeff=None):
'''
**Arguments:**
**Optional arguments:**
coeff
The coefficient Cx in front of the Dirac exchange energy.
It defaults to the uniform electron gas value, i.e.
Cx = 3/4 (3/pi)^(1/3).
'''
if coeff is None:
self.coeff = 3.0 / 4.0 * (3.0 / np.pi)**(1.0 / 3.0)
else:
self.coeff = coeff
self.derived_coeff = -self.coeff * (4.0 / 3.0) * 2**(1.0 / 3.0)
Observable.__init__(self, label)
def __init__(self, label='exchange_dirac', coeff=None):
'''
**Arguments:**
**Optional arguments:**
coeff
The coefficient Cx in front of the Dirac exchange energy.
It defaults to the uniform electron gas value, i.e.
Cx = 3/4 (3/pi)^(1/3).
'''
if coeff is None:
self.coeff = 3.0/4.0*(3.0/np.pi)**(1.0/3.0)
else:
self.coeff = coeff
self.derived_coeff = -self.coeff*(4.0/3.0)*2**(1.0/3.0)
Observable.__init__(self, label)
def __init__(self, obasis, grid, grid_terms, label='grid_group', density_cutoff=1e-9):
"""Initialize a GridGroup instance.
Parameters
----------
obasis : GOBasis
The orbital basis.
grid : IntGrid
A numerical integration grid. (must have ``points`` attribute and
``integrate`` method.)
grid_terms : list of GridObservable instances.
The contributions to the effective Hamiltonian.
label : str
A label for the group.
density_cutoff : float
Whenever the density on a grid point falls below this threshold, all data for
that grid point is set to zero. This is mainly relevant for functionals that
use derivatives of the density or the orbitals, i.e. GGA and MGGA functionals.
"""
self.grid_terms = grid_terms
self.obasis = obasis
self.grid = grid
self.density_cutoff = density_cutoff
Observable.__init__(self, label)
def __init__(self, label='exchange_hartree_fock', fraction_exchange=1.0):
self.fraction_exchange = fraction_exchange
Observable.__init__(self, label)
def __init__(self, label='hartree'):
Observable.__init__(self, label)
def __init__(self, label='exchange_hartree_fock', fraction_exchange=1.0):
self.fraction_exchange = fraction_exchange
Observable.__init__(self, label)
def __init__(self, label='hartree'):
Observable.__init__(self, label)