3.9.5. horton.meanfield.gridgroup – Container for observables involving numerical integration¶

class horton.meanfield.gridgroup.GridGroup(obasis, grid, grid_terms, label='grid_group')¶

Bases: horton.meanfield.observable.Observable

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 GridObservable.

Optional arguments:

label

A label for the group.

add_fock(cache, *focks)¶

Add contributions to the Fock matrix

Arguments:

cache

An instance of Cache, used to store intermediate results.

This method basically dispatches the work to all GridObservable instances in self.grid_terms.

compute_energy(cache)¶

Compute the sum of the expectation values.

Arguments:

cache

An instance of Cache, used to store intermediate results.

This method basically dispatches the work to all GridObservable instances in self.grid_terms.

gga¶

Flag indicating that density gradients are used

class horton.meanfield.gridgroup.RGridGroup(obasis, grid, grid_terms, label='grid_group')¶

Bases: horton.meanfield.gridgroup.GridGroup

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 GridObservable.

Optional arguments:

label

A label for the group.

add_fock(cache, *focks)¶

Add contributions to the Fock matrix

Arguments:

cache

An instance of Cache, used to store intermediate results.

This method basically dispatches the work to all GridObservable instances in self.grid_terms.

compute_energy(cache)¶

Compute the sum of the expectation values.

Arguments:

cache

An instance of Cache, used to store intermediate results.

This method basically dispatches the work to all GridObservable instances in self.grid_terms.

gga¶

Flag indicating that density gradients are used

class horton.meanfield.gridgroup.UGridGroup(obasis, grid, grid_terms, label='grid_group')¶

Bases: horton.meanfield.gridgroup.GridGroup

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 GridObservable.

Optional arguments:

label

A label for the group.

add_fock(cache, *focks)¶

Add contributions to the Fock matrix

Arguments:

cache

An instance of Cache, used to store intermediate results.

This method basically dispatches the work to all GridObservable instances in self.grid_terms.

compute_energy(cache)¶

Compute the sum of the expectation values.

Arguments:

cache

An instance of Cache, used to store intermediate results.

This method basically dispatches the work to all GridObservable instances in self.grid_terms.

gga¶

Flag indicating that density gradients are used

class horton.meanfield.gridgroup.GridObservable(label)¶

Bases: object

Arguments:

label

A unique label for this contribution

add_pot(cache, grid, *args)¶

Add the potential to the output arguments

Arguments:

cache

A Cache instance used to share intermediate results between the compute and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup 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 and add_pot methods. This cache will also contain pre-computed functions evaluate on the grid. See RGridGroup and UGridGroup for more details.

grid

A numerical integration grid

gga = False¶