3.12.3. 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.
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_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_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)
to_atomic_grid(index, data)
update_at_weights()
update_pro(index, proatdens, promoldens)
cache
coordinates
grid
linear = True
lmax
local
name = 'h'
natom
numbers
options = ['lmax']
proatomdb
pseudo_numbers
class horton.part.hirshfeld.HirshfeldCPart(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)

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

Arguments: (that are not defined in CPart)

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(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')
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_cutoff_radius(index)

The radius at which the weight function goes to zero

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=None)
get_wcor_funcs(index)
to_atomic_grid(index, data)
to_sys_grid(index, data)
update_at_weights()
update_pro(index, proatdens, promoldens)
cache
coordinates
grid
linear = True
lmax
local
name = 'h'
natom
numbers
options = ['lmax']
proatomdb
pseudo_numbers
wcor_numbers