Index

A

alpha() (bfit.measure.TsallisDivergence property) assign_basis_to_center() (bfit.model.MolecularGaussianDensity method) atomic_density() (bfit.density.SlaterAtoms method)

atomic_number() (bfit.grid.ClenshawRadialGrid property) AtomicGaussianDensity (class in bfit.model) axes() (bfit.grid.CubicGrid property)

B

basis_numbers() (bfit.density.SlaterAtoms property) bfit module bfit._slater module bfit.density module bfit.fit module

bfit.greedy module bfit.grid module bfit.measure module bfit.model module bfit.parse_ugbs module

C

change_numb_s_and_numb_p() (bfit.model.AtomicGaussianDensity method) ClenshawRadialGrid (class in bfit.grid)

configuration() (bfit.density.SlaterAtoms property) const_norm() (bfit.fit.ScipyFit method) CubicGrid (class in bfit.grid)

D

density() (bfit.fit.KLDivergenceSCF property) (bfit.fit.ScipyFit property) (bfit.greedy.GreedyKLSCF property) (bfit.greedy.GreedyLeastSquares property)

derivative_density() (bfit.density.SlaterAtoms method) derivative_radial_slater_type_orbital() (bfit.density.SlaterAtoms static method)

E

energy() (bfit.density.SlaterAtoms property) eval_obj_function() (bfit.greedy.GreedyKLSCF method) (bfit.greedy.GreedyLeastSquares method) evaluate() (bfit.measure.KLDivergence method) (bfit.measure.SquaredDifference method) (bfit.measure.TsallisDivergence method) (bfit.model.AtomicGaussianDensity method) (bfit.model.MolecularGaussianDensity method)

evaluate_model() (bfit.fit.ScipyFit method)

F

from_molecule() (bfit.grid.CubicGrid class method)

func() (bfit.fit.ScipyFit method)

G

g_threshold_coeff() (bfit.greedy.GreedyKLSCF property) g_threshold_exp() (bfit.greedy.GreedyKLSCF property) g_threshold_obj() (bfit.greedy.GreedyKLSCF property) get_best_one_function_solution() (bfit.greedy.GreedyKLSCF method) (bfit.greedy.GreedyLeastSquares method) get_optimization_routine() (bfit.greedy.GreedyKLSCF method) (bfit.greedy.GreedyLeastSquares method) get_ugbs_exponents() (in module bfit.parse_ugbs)

global_tol() (bfit.greedy.GreedyLeastSquares property) goodness_of_fit() (bfit.fit.KLDivergenceSCF method) (bfit.fit.ScipyFit method) GreedyKLSCF (class in bfit.greedy) GreedyLeastSquares (class in bfit.greedy) grid() (bfit.fit.KLDivergenceSCF property) (bfit.fit.ScipyFit property) (bfit.greedy.GreedyKLSCF property) (bfit.greedy.GreedyLeastSquares property)

I

integral_dens() (bfit.fit.KLDivergenceSCF property) (bfit.fit.ScipyFit property) (bfit.greedy.GreedyKLSCF property) (bfit.greedy.GreedyLeastSquares property)

integrate() (bfit.fit.KLDivergenceSCF method) (bfit.fit.ScipyFit method) (bfit.grid.ClenshawRadialGrid method) (bfit.grid.CubicGrid method) (bfit.grid.UniformRadialGrid method)

K

kinetic_energy() (bfit.density.SlaterAtoms property)

KLDivergence (class in bfit.measure) KLDivergenceSCF (class in bfit.fit)

L

l_threshold_coeff() (bfit.greedy.GreedyKLSCF property) l_threshold_exp() (bfit.greedy.GreedyKLSCF property) l_threshold_obj() (bfit.greedy.GreedyKLSCF property)

lagrange_multiplier() (bfit.fit.KLDivergenceSCF property) load_slater_wfn() (in module bfit._slater) local_tol() (bfit.greedy.GreedyLeastSquares property)

M

mask_value() (bfit.measure.KLDivergence property) (bfit.measure.TsallisDivergence property) maxiter() (bfit.greedy.GreedyKLSCF property) (bfit.greedy.GreedyLeastSquares property) measure() (bfit.fit.KLDivergenceSCF property) (bfit.fit.ScipyFit property) model() (bfit.fit.KLDivergenceSCF property) (bfit.fit.ScipyFit property) (bfit.greedy.GreedyKLSCF property) (bfit.greedy.GreedyLeastSquares property)

module bfit bfit._slater bfit.density bfit.fit bfit.greedy bfit.grid bfit.measure bfit.model bfit.parse_ugbs MolecularGaussianDensity (class in bfit.model)

N

natoms() (bfit.model.AtomicGaussianDensity property) (bfit.model.MolecularGaussianDensity property) nbasis() (bfit.model.AtomicGaussianDensity property) (bfit.model.MolecularGaussianDensity property)

negative_val() (bfit.measure.KLDivergence property) num_p() (bfit.model.AtomicGaussianDensity property) num_s() (bfit.model.AtomicGaussianDensity property) numb_func_increase() (bfit.greedy.GreedyKLSCF property) (bfit.greedy.GreedyLeastSquares property)

O

optimize_using_nnls() (bfit.greedy.GreedyLeastSquares static method) orbitals() (bfit.density.SlaterAtoms property) orbitals_basis() (bfit.density.SlaterAtoms property) orbitals_coeff() (bfit.density.SlaterAtoms property)

orbitals_cusp() (bfit.density.SlaterAtoms property) orbitals_energy() (bfit.density.SlaterAtoms property) orbitals_exp() (bfit.density.SlaterAtoms property) orbitals_occupation() (bfit.density.SlaterAtoms property)

P

phi_matrix() (bfit.density.SlaterAtoms method) points() (bfit.grid.ClenshawRadialGrid property) (bfit.grid.CubicGrid property) (bfit.grid.UniformRadialGrid property) (bfit.model.AtomicGaussianDensity property) (bfit.model.MolecularGaussianDensity property)

positive_definite_kinetic_energy() (bfit.density.SlaterAtoms method) potential_energy() (bfit.density.SlaterAtoms property) prefactor() (bfit.model.AtomicGaussianDensity property) (bfit.model.MolecularGaussianDensity property)

R

radial_slater_orbital() (bfit.density.SlaterAtoms static method) radii() (bfit.model.AtomicGaussianDensity property) (bfit.model.MolecularGaussianDensity property)

run() (bfit.fit.KLDivergenceSCF method) (bfit.fit.ScipyFit method) (bfit.greedy.GreedyKLSCF method) (bfit.greedy.GreedyLeastSquares method)

S

ScipyFit (class in bfit.fit) SlaterAtoms (class in bfit.density) spherical() (bfit.fit.KLDivergenceSCF property) (bfit.fit.ScipyFit property)

SquaredDifference (class in bfit.measure) store_errors() (bfit.greedy.GreedyKLSCF method) (bfit.greedy.GreedyLeastSquares method)

T

TsallisDivergence (class in bfit.measure)

U

UniformRadialGrid (class in bfit.grid)

W

with_constraint() (bfit.greedy.GreedyLeastSquares property)