3.9.2. horton.meanfield.builtin
– Builtin energy terms¶

class
horton.meanfield.builtin.
RBeckeHartree
(lmax, label='hartree_becke')¶ Bases:
horton.meanfield.builtin.BeckeHartree

add_pot
(cache, grid, dpot_alpha)¶ Add the potential to the output arguments
Arguments:
 cache
 A Cache instance used to share intermediate results between
the
compute
andadd_pot
methods. This cache will also contain precomputed functions evaluate on the grid. SeeRGridGroup
andUGridGroup
for more details.  grid
 A numerical integration grid
Possible arguments: depending on the subclass some of these may not be applicable.
 dpot_alpha
 The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)
 dpot_beta
 The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)
 gpot_alpha
 The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)
 gpot_beta
 The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy
(cache, grid)¶ Compute the expectation value using numerical integration
Arguments:
 cache
 A Cache instance used to share intermediate results between
the
compute
andadd_pot
methods. This cache will also contain precomputed functions evaluate on the grid. SeeRGridGroup
andUGridGroup
for more details.  grid
 A numerical integration grid

gga
= False¶


class
horton.meanfield.builtin.
UBeckeHartree
(lmax, label='hartree_becke')¶ Bases:
horton.meanfield.builtin.BeckeHartree

add_pot
(cache, grid, dpot_alpha, dpot_beta)¶ Add the potential to the output arguments
Arguments:
 cache
 A Cache instance used to share intermediate results between
the
compute
andadd_pot
methods. This cache will also contain precomputed functions evaluate on the grid. SeeRGridGroup
andUGridGroup
for more details.  grid
 A numerical integration grid
Possible arguments: depending on the subclass some of these may not be applicable.
 dpot_alpha
 The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)
 dpot_beta
 The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)
 gpot_alpha
 The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)
 gpot_beta
 The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy
(cache, grid)¶ Compute the expectation value using numerical integration
Arguments:
 cache
 A Cache instance used to share intermediate results between
the
compute
andadd_pot
methods. This cache will also contain precomputed functions evaluate on the grid. SeeRGridGroup
andUGridGroup
for more details.  grid
 A numerical integration grid

gga
= False¶


class
horton.meanfield.builtin.
RDiracExchange
(label='x_dirac', coeff=None)¶ Bases:
horton.meanfield.builtin.DiracExchange
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. \(C_x = \frac{3}{4} \left(\frac{3}{\pi}\right)^{1/3}\).

add_pot
(cache, grid, dpot_alpha)¶ Add the potential to the output arguments
Arguments:
 cache
 A Cache instance used to share intermediate results between
the
compute
andadd_pot
methods. This cache will also contain precomputed functions evaluate on the grid. SeeRGridGroup
andUGridGroup
for more details.  grid
 A numerical integration grid
Possible arguments: depending on the subclass some of these may not be applicable.
 dpot_alpha
 The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)
 dpot_beta
 The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)
 gpot_alpha
 The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)
 gpot_beta
 The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy
(cache, grid)¶ Compute the expectation value using numerical integration
Arguments:
 cache
 A Cache instance used to share intermediate results between
the
compute
andadd_pot
methods. This cache will also contain precomputed functions evaluate on the grid. SeeRGridGroup
andUGridGroup
for more details.  grid
 A numerical integration grid

gga
= False¶

class
horton.meanfield.builtin.
UDiracExchange
(label='x_dirac', coeff=None)¶ Bases:
horton.meanfield.builtin.DiracExchange
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. \(C_x = \frac{3}{4} \left(\frac{3}{\pi}\right)^{1/3}\).

add_pot
(cache, grid, dpot_alpha, dpot_beta)¶ Add the potential to the output arguments
Arguments:
 cache
 A Cache instance used to share intermediate results between
the
compute
andadd_pot
methods. This cache will also contain precomputed functions evaluate on the grid. SeeRGridGroup
andUGridGroup
for more details.  grid
 A numerical integration grid
Possible arguments: depending on the subclass some of these may not be applicable.
 dpot_alpha
 The functional derivative of the expectation value toward the density of the alpha electron density. Shape = (grid.size,)
 dpot_beta
 The functional derivative of the expectation value toward the density of the beta electron density. Shape = (grid.size,)
 gpot_alpha
 The functional derivative of the expectation value toward the gradient of the alpha electron density. Shape = (grid.size, 3)
 gpot_beta
 The functional derivative of the expectation value toward the gradient of the beta electron density. Shape = (grid.size, 3)

compute_energy
(cache, grid)¶ Compute the expectation value using numerical integration
Arguments:
 cache
 A Cache instance used to share intermediate results between
the
compute
andadd_pot
methods. This cache will also contain precomputed functions evaluate on the grid. SeeRGridGroup
andUGridGroup
for more details.  grid
 A numerical integration grid

gga
= False¶