def __init__(self, pot, label):
'''
**Arguments:**
pot
A numpy array whit the potential to be used
label
A unique label for this contribution
'''
self.pot = pot
GridObservable.__init__(self, label)
def __init__(self, name):
'''
**Arguments:**
name
The name of the functional in LibXC, without the ``lda_``,
``gga_`` or ``hyb_gga_`` prefix. (The type of functional is
determined by the subclass.)
'''
name = '%s_%s' % (self.prefix, name)
self._name = name
self._libxc_wrapper = self.LibXCWrapper(name)
log.cite('marques2012', 'using LibXC, the library of exchange and correlation functionals')
GridObservable.__init__(self, 'libxc_%s' % name)
def __init__(self, name):
"""Initialize a LibXCEnergy instance.
Parameters
----------
name : str
The name of the functional in LibXC, without the ``lda_``, ``gga_`` or
``hyb_gga_`` prefix. (The type of functional is determined by the subclass.)
"""
name = '%s_%s' % (self.prefix, name)
self._name = name
self._libxc_wrapper = self.LibXCWrapper(name)
biblio.cite('marques2012', 'using LibXC, the library of exchange and correlation functionals')
GridObservable.__init__(self, 'libxc_%s' % name)
def __init__(self, name):
"""Initialize a LibXCEnergy instance.
Parameters
----------
name : str
The name of the functional in LibXC, without the ``lda_``, ``gga_`` or
``hyb_gga_`` prefix. (The type of functional is determined by the subclass.)
"""
name = '%s_%s' % (self.prefix, name)
self._name = name
self._libxc_wrapper = self.LibXCWrapper(name)
biblio.cite('lehtola2018', 'using LibXC, the library of exchange and correlation functionals')
GridObservable.__init__(self, 'libxc_%s' % name)
def __init__(self, label='c_erfgauss', mu=0.0):
r"""Initialize a ModifiedCorrelation instance.
Parameters
----------
label : str
A label for this observable.
mu: float
The reange-separation parameter
"""
self.mu = mu
self.interpolant = None
GridObservable.__init__(self, label)
def __init__(self, name):
'''
**Arguments:**
name
The name of the functional in LibXC, without the ``lda_``,
``gga_`` or ``hyb_gga_`` prefix. (The type of functional is
determined by the subclass.)
'''
name = '%s_%s' % (self.prefix, name)
self._name = name
self._libxc_wrapper = self.LibXCWrapper(name)
log.cite(
'marques2012',
'using LibXC, the library of exchange and correlation functionals')
GridObservable.__init__(self, 'libxc_%s' % name)
def __init__(self, label="x_dirac", coeff=None):
r"""
**Optional arguments:**
label
A label for this observable.
coeff
The coefficient Cx in front of the Dirac exchange energy.
It defaults to the uniform electron gas value, i.e.
:math:`C_x = \frac{3}{4} \left(\frac{3}{\pi}\right)^{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)
GridObservable.__init__(self, label)
def __init__(self, label='x_dirac', coeff=None):
r'''
**Optional arguments:**
label
A label for this observable.
coeff
The coefficient Cx in front of the Dirac exchange energy.
It defaults to the uniform electron gas value, i.e.
:math:`C_x = \frac{3}{4} \left(\frac{3}{\pi}\right)^{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)
GridObservable.__init__(self, label)
def __init__(self, label='x_dirac', coeff=None):
r"""Initialize a DiracExchange instance.
Parameters
----------
label : str
A label for this observable.
coeff : float
The coefficient Cx in front of the Dirac exchange energy. It defaults to the
uniform electron gas value, i.e. :math:`C_x = \frac{3}{4}
\left(\frac{3}{\pi}\right)^{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)
GridObservable.__init__(self, label)
def __init__(self, label='x_erfgauss', mu=0.0, c=1.0, alpha=1.0):
r"""Initialize a ModifiedExchange instance.
Parameters
----------
label : str
A label for this observable.
mu: float
The reange-separation parameter
c: float
The coefficient of the gaussian function of the modified
potential.
alpha: float
The exponent of the gaussian function fo the modified
potential.
"""
self.mu = mu
self.c = c
self.alpha = alpha
self._coeff = 2.0 ** (1.0/3.0)
GridObservable.__init__(self, label)
def __init__(self, lmax, label="hartree_becke"):
self.lmax = lmax
GridObservable.__init__(self, label)
def __init__(self, lmax, label='hartree_becke'):
self.lmax = lmax
GridObservable.__init__(self, label)