3.9.2. 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.

__getitem__(key)

__init__(coordinates, numbers, pseudo_numbers, grid, moldens, spindens=None, local=True, lmax=3, k=3)

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()

do_density_decomposition()

do_hartree_decomposition()

do_moments()

do_partitioning()

do_populations()

do_spin_charges()

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)

Return the weight corrections on a grid

See get_grid for the meaning of the optional arguments

to_atomic_grid(index, data)

update_at_weights(**kwargs)

Updates the at_weights arrays in the case (and all related arrays)

cache

coordinates

grid

k

The order of the Becke switching function.

linear = True

lmax

local

name = 'b'

natom

numbers

options = ['lmax', 'k']

pseudo_numbers