3.12.2. horton.part.becke – Becke partitioning¶

class horton.part.becke.BeckeWPart(coordinates, numbers, pseudo_numbers, grid, moldens, spindens=None, local=True, lmax=3, k=3)¶

Bases: horton.part.base.WPart

Optional arguments: (that are not defined in WPart)

k

The order of the polynomials used in the Becke partitioning.

clear()¶

Discard all cached results, e.g. because wfn changed

compute_pseudo_population(index)¶

do_all()¶

Computes all properties and return a list of their keys.

do_charges(instance)¶

do_density_decomposition(instance)¶

do_hartree_decomposition(instance)¶

do_moments(instance)¶

do_partitioning(instance)¶

do_populations(instance)¶

do_spin_charges(instance)¶

get_grid(index=None)¶

Return an integration grid

Optional arguments:

index

The index of the atom. If not given, a grid for the entire system is returned. If self.local is False, a full system grid is always returned.

get_memory_estimates()¶

get_moldens(index=None, output=None)¶

get_spindens(index=None, output=None)¶

get_wcor(index)¶

to_atomic_grid(index, data)¶

update_at_weights(*args, **kwargs)¶

cache¶

coordinates¶

grid¶

k¶

The order of the Becke switching function.

linear = True¶

lmax¶

local¶

name = 'b'¶

natom¶

numbers¶

options = ['lmax', 'k']¶

pseudo_numbers¶