3.12.4. `horton.part.hirshfeld_e` – Extended Hirshfeld (HE) partitioning¶

class horton.part.hirshfeld_e.HEBasis(numbers, proatomdb)¶

Bases: object

Defines the basis set for the promolecule in Hirshfeld-E

This implementation is based on deviations from the neutral atom. This allows one to eliminate basis functions corresponding to very positive kations.

get_atom_begin(i)¶

get_atom_nbasis(i)¶

get_basis_info()¶

get_basis_label(i, j)¶

get_basis_lico(i, j)¶

get_basis_rho(i, j)¶

get_basis_spline(i, j)¶

get_constant_lico(i)¶

get_constant_rho(i)¶

get_constant_spline(i)¶

get_initial_propars()¶

get_lower_bound(i, j)¶

get_nbasis()¶

get_total_lico(i, propars)¶

class horton.part.hirshfeld_e.HirshfeldEWPart(coordinates, numbers, pseudo_numbers, grid, moldens, proatomdb, spindens=None, local=True, lmax=3, threshold=1e-06, maxiter=500, greedy=False)¶

Bases: horton.part.hirshfeld_e.HirshfeldEMixin, horton.part.hirshfeld_i.HirshfeldIWPart

Arguments: (that are not defined in WPart)

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

Optional arguments: (that are not defined in WPart)

threshold: The procedure is considered to be converged when the maximum change of the charges between two iterations drops below this threshold.
maxiter: The maximum number of iterations. If no convergence is reached in the end, no warning is given.
greedy: Reduce the CPU cost at the expense of more memory consumption.

clear()¶: Discard all cached results, e.g. because wfn changed

compute_change(propars1, propars2)¶: Compute the difference between an old and a new proatoms

compute_pseudo_population(index)¶

do_all()¶: Computes all properties and return a list of their keys.

do_charges(instance)¶

do_density_decomposition(instance)¶

do_dispersion(instance)¶

do_hartree_decomposition(instance)¶

do_moments(instance)¶

do_partitioning(instance)¶

do_populations(instance)¶

do_prosplines()¶

do_spin_charges(instance)¶

eval_proatom(index, output, grid=None)¶

eval_spline(index, spline, output, grid=None, 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_basis(index, j, grid=None)¶

get_constant(index, grid=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_interpolation_info(i, charges=None)¶

get_isolated(index, charge, grid=None)¶

get_memory_estimates()¶

get_moldens(index=None, output=None)¶

get_proatom_rho(index, propars=None)¶

get_proatom_spline(index, *args, **kwargs)¶

get_rgrid(index)¶

get_somefn(index, spline, key, label, grid=None)¶

get_spindens(index=None, output=None)¶

get_wcor(index)¶

get_wcor_fit(index)¶

to_atomic_grid(index, data)¶

update_at_weights()¶

update_pro(index, proatdens, promoldens)¶

cache¶

coordinates¶

grid¶

hebasis¶

linear = False¶

lmax¶

local¶

name = 'he'¶

natom¶

numbers¶

options = ['lmax', 'threshold', 'maxiter', 'greedy']¶

proatomdb¶

pseudo_numbers¶

class horton.part.hirshfeld_e.HirshfeldECPart(coordinates, numbers, pseudo_numbers, grid, moldens, proatomdb, spindens=None, local=True, lmax=3, wcor_numbers=None, wcor_rcut_max=2.0, wcor_rcond=0.1, threshold=1e-06, maxiter=500, greedy=False)¶

Bases: horton.part.hirshfeld_e.HirshfeldEMixin, horton.part.hirshfeld_i.HirshfeldICPart

Arguments: (that are not defined in CPart)

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

Optional arguments: (that are not defined in CPart)

threshold: The procedure is considered to be converged when the maximum change of the charges between two iterations drops below this threshold.
maxiter: The maximum number of iterations. If no convergence is reached in the end, no warning is given.
greedy: Reduce the CPU cost at the expense of more memory consumption.

clear()¶: Discard all cached results, e.g. because wfn changed

compute_change(propars1, propars2)¶: Compute the difference between an old and a new proatoms

compute_pseudo_population(index)¶

do_all()¶: Computes all properties and return a list of their keys.

do_charges(instance)¶

do_dispersion(instance)¶

do_moments(instance)¶

do_partitioning(instance)¶

do_populations(instance)¶

do_prosplines()¶

do_spin_charges(instance)¶

eval_proatom(index, output, grid=None)¶

eval_spline(index, spline, output, grid=None, label='noname')¶