horton_part package
Subpackages
- horton_part.algo package
- horton_part.core package
- horton_part.scripts package
Submodules
- horton_part.alisa module
LinearISAWPartLinearISAWPart.__init__()LinearISAWPart.bs_helperLinearISAWPart.builtin_solversLinearISAWPart.cacheLinearISAWPart.calc_radial_distances()LinearISAWPart.clear()LinearISAWPart.compute_change()LinearISAWPart.compute_pseudo_population()LinearISAWPart.coordinatesLinearISAWPart.density_cutoffLinearISAWPart.do_all()LinearISAWPart.do_charges()LinearISAWPart.do_density_decomposition()LinearISAWPart.do_moments()LinearISAWPart.do_partitioning()LinearISAWPart.do_populations()LinearISAWPart.do_prosplines()LinearISAWPart.do_spin_charges()LinearISAWPart.eval_proatom()LinearISAWPart.eval_spline()LinearISAWPart.fix_proatom_rho()LinearISAWPart.get_grid()LinearISAWPart.get_moldens()LinearISAWPart.get_proatom_rho()LinearISAWPart.get_proatom_spline()LinearISAWPart.get_rgrid()LinearISAWPart.get_spindens()LinearISAWPart.get_wcor()LinearISAWPart.gridLinearISAWPart.grid_typeLinearISAWPart.lmaxLinearISAWPart.localLinearISAWPart.nameLinearISAWPart.natomLinearISAWPart.negative_cutoffLinearISAWPart.nelecLinearISAWPart.numbersLinearISAWPart.on_molgridLinearISAWPart.only_use_molgridLinearISAWPart.population_cutoffLinearISAWPart.pseudo_numbersLinearISAWPart.radial_distancesLinearISAWPart.setup_grids()LinearISAWPart.to_atomic_grid()LinearISAWPart.update_at_weights()LinearISAWPart.update_pro()LinearISAWPart.variables_stored_in_cache()
setup_bs_helper()solver_cdiis()solver_cvxopt()solver_diis()solver_m_newton()solver_newton()solver_quasi_newton()solver_sc()solver_sc_1_iter()solver_sc_plus_cvxopt()solver_trust_region()
- horton_part.becke module
BeckeWPartBeckeWPart.__init__()BeckeWPart.cacheBeckeWPart.calc_radial_distances()BeckeWPart.clear()BeckeWPart.compute_pseudo_population()BeckeWPart.coordinatesBeckeWPart.density_cutoffBeckeWPart.do_all()BeckeWPart.do_charges()BeckeWPart.do_density_decomposition()BeckeWPart.do_moments()BeckeWPart.do_partitioning()BeckeWPart.do_populations()BeckeWPart.do_spin_charges()BeckeWPart.get_grid()BeckeWPart.get_moldens()BeckeWPart.get_spindens()BeckeWPart.get_wcor()BeckeWPart.gridBeckeWPart.grid_typeBeckeWPart.kBeckeWPart.linearBeckeWPart.lmaxBeckeWPart.localBeckeWPart.nameBeckeWPart.natomBeckeWPart.negative_cutoffBeckeWPart.nelecBeckeWPart.numbersBeckeWPart.on_molgridBeckeWPart.only_use_molgridBeckeWPart.optionsBeckeWPart.population_cutoffBeckeWPart.pseudo_numbersBeckeWPart.radial_distancesBeckeWPart.setup_grids()BeckeWPart.to_atomic_grid()BeckeWPart.update_at_weights()BeckeWPart.variables_stored_in_cache()
- horton_part.gisa module
GaussianISAWPartGaussianISAWPart.__init__()GaussianISAWPart.bs_helperGaussianISAWPart.cacheGaussianISAWPart.calc_radial_distances()GaussianISAWPart.clear()GaussianISAWPart.compute_change()GaussianISAWPart.compute_pseudo_population()GaussianISAWPart.coordinatesGaussianISAWPart.density_cutoffGaussianISAWPart.do_all()GaussianISAWPart.do_charges()GaussianISAWPart.do_density_decomposition()GaussianISAWPart.do_moments()GaussianISAWPart.do_partitioning()GaussianISAWPart.do_populations()GaussianISAWPart.do_prosplines()GaussianISAWPart.do_spin_charges()GaussianISAWPart.eval_proatom()GaussianISAWPart.eval_spline()GaussianISAWPart.fix_proatom_rho()GaussianISAWPart.get_grid()GaussianISAWPart.get_moldens()GaussianISAWPart.get_proatom_rho()GaussianISAWPart.get_proatom_spline()GaussianISAWPart.get_rgrid()GaussianISAWPart.get_spindens()GaussianISAWPart.get_wcor()GaussianISAWPart.gridGaussianISAWPart.grid_typeGaussianISAWPart.lmaxGaussianISAWPart.localGaussianISAWPart.nameGaussianISAWPart.natomGaussianISAWPart.negative_cutoffGaussianISAWPart.nelecGaussianISAWPart.numbersGaussianISAWPart.on_molgridGaussianISAWPart.only_use_molgridGaussianISAWPart.population_cutoffGaussianISAWPart.pseudo_numbersGaussianISAWPart.radial_distancesGaussianISAWPart.setup_grids()GaussianISAWPart.to_atomic_grid()GaussianISAWPart.update_at_weights()GaussianISAWPart.update_pro()GaussianISAWPart.variables_stored_in_cache()
evaluate_basis_functions()get_proatom_rho()init_propars()opt_propars_qp_interface()
- horton_part.glisa module
GlobalLinearISAWPartGlobalLinearISAWPart.__init__()GlobalLinearISAWPart.bs_helperGlobalLinearISAWPart.cacheGlobalLinearISAWPart.calc_promol_dens()GlobalLinearISAWPart.calc_radial_distances()GlobalLinearISAWPart.clear()GlobalLinearISAWPart.compute_change()GlobalLinearISAWPart.compute_pseudo_population()GlobalLinearISAWPart.coordinatesGlobalLinearISAWPart.density_cutoffGlobalLinearISAWPart.do_all()GlobalLinearISAWPart.do_charges()GlobalLinearISAWPart.do_density_decomposition()GlobalLinearISAWPart.do_moments()GlobalLinearISAWPart.do_partitioning()GlobalLinearISAWPart.do_populations()GlobalLinearISAWPart.do_prosplines()GlobalLinearISAWPart.do_spin_charges()GlobalLinearISAWPart.eval_pro_shells()GlobalLinearISAWPart.eval_proatom()GlobalLinearISAWPart.eval_spline()GlobalLinearISAWPart.fix_proatom_rho()GlobalLinearISAWPart.function_g()GlobalLinearISAWPart.get_grid()GlobalLinearISAWPart.get_moldens()GlobalLinearISAWPart.get_proatom_rho()GlobalLinearISAWPart.get_proatom_spline()GlobalLinearISAWPart.get_rgrid()GlobalLinearISAWPart.get_spindens()GlobalLinearISAWPart.get_wcor()GlobalLinearISAWPart.gridGlobalLinearISAWPart.grid_typeGlobalLinearISAWPart.is_proatom_valid()GlobalLinearISAWPart.is_promol_valid()GlobalLinearISAWPart.lmaxGlobalLinearISAWPart.load_pro_shell()GlobalLinearISAWPart.localGlobalLinearISAWPart.maxiterGlobalLinearISAWPart.mol_popGlobalLinearISAWPart.nameGlobalLinearISAWPart.natomGlobalLinearISAWPart.negative_cutoffGlobalLinearISAWPart.nelecGlobalLinearISAWPart.numbersGlobalLinearISAWPart.on_molgridGlobalLinearISAWPart.only_use_molgridGlobalLinearISAWPart.population_cutoffGlobalLinearISAWPart.pro_shellsGlobalLinearISAWPart.proparsGlobalLinearISAWPart.pseudo_numbersGlobalLinearISAWPart.radial_distancesGlobalLinearISAWPart.residual()GlobalLinearISAWPart.rho_x_pro_shellsGlobalLinearISAWPart.setup_grids()GlobalLinearISAWPart.solver_cdiis()GlobalLinearISAWPart.solver_cvxopt()GlobalLinearISAWPart.solver_diis()GlobalLinearISAWPart.solver_m_newton()GlobalLinearISAWPart.solver_newton()GlobalLinearISAWPart.solver_quasi_newton()GlobalLinearISAWPart.solver_sc()GlobalLinearISAWPart.solver_trust_region()GlobalLinearISAWPart.thresholdGlobalLinearISAWPart.to_atomic_grid()GlobalLinearISAWPart.update_at_weights()GlobalLinearISAWPart.update_pro()GlobalLinearISAWPart.variables_stored_in_cache()
- horton_part.gmbis module
GMBISWPartGMBISWPart.__init__()GMBISWPart.cacheGMBISWPart.calc_radial_distances()GMBISWPart.clear()GMBISWPart.compute_change()GMBISWPart.compute_pseudo_population()GMBISWPart.coordinatesGMBISWPart.density_cutoffGMBISWPart.do_all()GMBISWPart.do_charges()GMBISWPart.do_density_decomposition()GMBISWPart.do_moments()GMBISWPart.do_partitioning()GMBISWPart.do_populations()GMBISWPart.do_prosplines()GMBISWPart.do_spin_charges()GMBISWPart.eval_proatom()GMBISWPart.eval_spline()GMBISWPart.fix_proatom_rho()GMBISWPart.get_grid()GMBISWPart.get_moldens()GMBISWPart.get_proatom_rho()GMBISWPart.get_proatom_spline()GMBISWPart.get_rgrid()GMBISWPart.get_spindens()GMBISWPart.get_wcor()GMBISWPart.gridGMBISWPart.grid_typeGMBISWPart.lmaxGMBISWPart.localGMBISWPart.nameGMBISWPart.natomGMBISWPart.negative_cutoffGMBISWPart.nelecGMBISWPart.numbersGMBISWPart.on_molgridGMBISWPart.only_use_molgridGMBISWPart.population_cutoffGMBISWPart.pseudo_numbersGMBISWPart.radial_distancesGMBISWPart.setup_grids()GMBISWPart.to_atomic_grid()GMBISWPart.update_at_weights()GMBISWPart.update_pro()GMBISWPart.variables_stored_in_cache()
get_initial_gmbis_propars()
- horton_part.hirshfeld module
HirshfeldWPartHirshfeldWPart.__init__()HirshfeldWPart.cacheHirshfeldWPart.calc_radial_distances()HirshfeldWPart.clear()HirshfeldWPart.compute_pseudo_population()HirshfeldWPart.coordinatesHirshfeldWPart.density_cutoffHirshfeldWPart.do_all()HirshfeldWPart.do_charges()HirshfeldWPart.do_density_decomposition()HirshfeldWPart.do_dispersion()HirshfeldWPart.do_moments()HirshfeldWPart.do_partitioning()HirshfeldWPart.do_populations()HirshfeldWPart.do_prosplines()HirshfeldWPart.do_spin_charges()HirshfeldWPart.eval_proatom()HirshfeldWPart.eval_spline()HirshfeldWPart.fix_proatom_rho()HirshfeldWPart.get_grid()HirshfeldWPart.get_moldens()HirshfeldWPart.get_proatom_rho()HirshfeldWPart.get_proatom_spline()HirshfeldWPart.get_rgrid()HirshfeldWPart.get_spindens()HirshfeldWPart.get_wcor()HirshfeldWPart.gridHirshfeldWPart.grid_typeHirshfeldWPart.lmaxHirshfeldWPart.localHirshfeldWPart.nameHirshfeldWPart.natomHirshfeldWPart.negative_cutoffHirshfeldWPart.nelecHirshfeldWPart.numbersHirshfeldWPart.on_molgridHirshfeldWPart.only_use_molgridHirshfeldWPart.population_cutoffHirshfeldWPart.proatomdbHirshfeldWPart.pseudo_numbersHirshfeldWPart.radial_distancesHirshfeldWPart.setup_grids()HirshfeldWPart.to_atomic_grid()HirshfeldWPart.update_at_weights()HirshfeldWPart.update_pro()HirshfeldWPart.variables_stored_in_cache()
check_proatomdb()do_dispersion()
- horton_part.hirshfeld_i module
HirshfeldIWPartHirshfeldIWPart.__init__()HirshfeldIWPart.cacheHirshfeldIWPart.calc_radial_distances()HirshfeldIWPart.clear()HirshfeldIWPart.compute_change()HirshfeldIWPart.compute_pseudo_population()HirshfeldIWPart.coordinatesHirshfeldIWPart.density_cutoffHirshfeldIWPart.do_all()HirshfeldIWPart.do_charges()HirshfeldIWPart.do_density_decomposition()HirshfeldIWPart.do_dispersion()HirshfeldIWPart.do_moments()HirshfeldIWPart.do_partitioning()HirshfeldIWPart.do_populations()HirshfeldIWPart.do_prosplines()HirshfeldIWPart.do_spin_charges()HirshfeldIWPart.eval_proatom()HirshfeldIWPart.eval_spline()HirshfeldIWPart.fix_proatom_rho()HirshfeldIWPart.get_grid()HirshfeldIWPart.get_interpolation_info()HirshfeldIWPart.get_isolated()HirshfeldIWPart.get_moldens()HirshfeldIWPart.get_proatom_rho()HirshfeldIWPart.get_proatom_spline()HirshfeldIWPart.get_rgrid()HirshfeldIWPart.get_somefn()HirshfeldIWPart.get_spindens()HirshfeldIWPart.get_wcor()HirshfeldIWPart.gridHirshfeldIWPart.grid_typeHirshfeldIWPart.lmaxHirshfeldIWPart.localHirshfeldIWPart.nameHirshfeldIWPart.natomHirshfeldIWPart.negative_cutoffHirshfeldIWPart.nelecHirshfeldIWPart.numbersHirshfeldIWPart.on_molgridHirshfeldIWPart.only_use_molgridHirshfeldIWPart.population_cutoffHirshfeldIWPart.proatomdbHirshfeldIWPart.pseudo_numbersHirshfeldIWPart.radial_distancesHirshfeldIWPart.setup_grids()HirshfeldIWPart.to_atomic_grid()HirshfeldIWPart.update_at_weights()HirshfeldIWPart.update_pro()HirshfeldIWPart.variables_stored_in_cache()
- horton_part.isa module
ISAWPartISAWPart.__init__()ISAWPart.cacheISAWPart.calc_radial_distances()ISAWPart.clear()ISAWPart.compute_change()ISAWPart.compute_pseudo_population()ISAWPart.coordinatesISAWPart.density_cutoffISAWPart.do_all()ISAWPart.do_charges()ISAWPart.do_density_decomposition()ISAWPart.do_moments()ISAWPart.do_partitioning()ISAWPart.do_populations()ISAWPart.do_prosplines()ISAWPart.do_spin_charges()ISAWPart.eval_proatom()ISAWPart.eval_spline()ISAWPart.fix_proatom_rho()ISAWPart.get_grid()ISAWPart.get_moldens()ISAWPart.get_proatom_rho()ISAWPart.get_proatom_spline()ISAWPart.get_rgrid()ISAWPart.get_spindens()ISAWPart.get_wcor()ISAWPart.gridISAWPart.grid_typeISAWPart.lmaxISAWPart.localISAWPart.nameISAWPart.natomISAWPart.negative_cutoffISAWPart.nelecISAWPart.numbersISAWPart.on_molgridISAWPart.only_use_molgridISAWPart.population_cutoffISAWPart.pseudo_numbersISAWPart.radial_distancesISAWPart.setup_grids()ISAWPart.to_atomic_grid()ISAWPart.update_at_weights()ISAWPart.update_pro()ISAWPart.variables_stored_in_cache()
- horton_part.mbis module
MBISWPartMBISWPart.__init__()MBISWPart.cacheMBISWPart.calc_radial_distances()MBISWPart.clear()MBISWPart.compute_change()MBISWPart.compute_pseudo_population()MBISWPart.coordinatesMBISWPart.density_cutoffMBISWPart.do_all()MBISWPart.do_charges()MBISWPart.do_density_decomposition()MBISWPart.do_moments()MBISWPart.do_partitioning()MBISWPart.do_populations()MBISWPart.do_prosplines()MBISWPart.do_spin_charges()MBISWPart.eval_proatom()MBISWPart.eval_spline()MBISWPart.fix_proatom_rho()MBISWPart.get_grid()MBISWPart.get_moldens()MBISWPart.get_proatom_rho()MBISWPart.get_proatom_spline()MBISWPart.get_rgrid()MBISWPart.get_spindens()MBISWPart.get_wcor()MBISWPart.gridMBISWPart.grid_typeMBISWPart.lmaxMBISWPart.localMBISWPart.nameMBISWPart.natomMBISWPart.negative_cutoffMBISWPart.nelecMBISWPart.numbersMBISWPart.on_molgridMBISWPart.only_use_molgridMBISWPart.population_cutoffMBISWPart.pseudo_numbersMBISWPart.radial_distancesMBISWPart.setup_grids()MBISWPart.to_atomic_grid()MBISWPart.update_at_weights()MBISWPart.update_pro()MBISWPart.variables_stored_in_cache()
get_initial_mbis_propars()get_nshell()opt_mbis_propars()update_propars_atom()
- horton_part.mulliken module
- horton_part.nlis module
NLISWPartNLISWPart.__init__()NLISWPart.cacheNLISWPart.calc_radial_distances()NLISWPart.clear()NLISWPart.compute_change()NLISWPart.compute_pseudo_population()NLISWPart.coordinatesNLISWPart.density_cutoffNLISWPart.do_all()NLISWPart.do_charges()NLISWPart.do_density_decomposition()NLISWPart.do_moments()NLISWPart.do_partitioning()NLISWPart.do_populations()NLISWPart.do_prosplines()NLISWPart.do_spin_charges()NLISWPart.eval_proatom()NLISWPart.eval_spline()NLISWPart.fix_proatom_rho()NLISWPart.get_grid()NLISWPart.get_moldens()NLISWPart.get_proatom_rho()NLISWPart.get_proatom_spline()NLISWPart.get_rgrid()NLISWPart.get_spindens()NLISWPart.get_wcor()NLISWPart.gridNLISWPart.grid_typeNLISWPart.lmaxNLISWPart.localNLISWPart.nameNLISWPart.natomNLISWPart.negative_cutoffNLISWPart.nelecNLISWPart.numbersNLISWPart.on_molgridNLISWPart.only_use_molgridNLISWPart.population_cutoffNLISWPart.pseudo_numbersNLISWPart.radial_distancesNLISWPart.setup_grids()NLISWPart.to_atomic_grid()NLISWPart.update_at_weights()NLISWPart.update_pro()NLISWPart.variables_stored_in_cache()
get_initial_nlis_propars()get_nlis_nshell()opt_nlis_propars()
- horton_part.utils module
Module contents
Density-based partitioning (fuzzy atoms-in-molecules) package