3.9.3. horton.part.hirshfeld – Hirshfeld partitioning

class horton.part.hirshfeld.HirshfeldWPart(coordinates, numbers, pseudo_numbers, grid, moldens, proatomdb, spindens=None, local=True, lmax=3)

Bases: horton.part.hirshfeld.HirshfeldMixin, horton.part.stockholder.StockholderWPart

Arguments: (that are not defined in WPart)

proatomdb

In instance of ProAtomDB that contains all the reference atomic densities.

__getitem__(key)

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

Arguments: (that are not defined in WPart)

proatomdb

In instance of ProAtomDB that contains all the reference atomic densities.

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_dispersion()

do_hartree_decomposition()

do_moments()

do_partitioning()

do_populations()

do_prosplines()

do_spin_charges()

eval_proatom(index, output, grid)

eval_spline(index, spline, output, grid, label='noname')

fix_proatom_rho(index, rho, deriv)

Check if the radial density for the proatom is correct and fix as needed.

Arguments:

index

The atom for which this proatom rho is created.

rho

The radial density

deriv

the derivative of the radial density or None.

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_proatom_rho(index)

get_proatom_spline(index, *args, **kwargs)

get_rgrid(index)

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()

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

update_pro(index, proatdens, promoldens)

cache

coordinates

grid

linear = True

lmax

local

name = 'h'

natom

numbers

options = ['lmax']

proatomdb

pseudo_numbers