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)
Exemple #2
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    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)
Exemple #3
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    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)
Exemple #4
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    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)
Exemple #6
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    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)
Exemple #7
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    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)
Exemple #8
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    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)
Exemple #9
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    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)
Exemple #11
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 def __init__(self, lmax, label="hartree_becke"):
     self.lmax = lmax
     GridObservable.__init__(self, label)
Exemple #12
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 def __init__(self, lmax, label='hartree_becke'):
     self.lmax = lmax
     GridObservable.__init__(self, label)