Index

A

add_atom() (molecular_system.MolecularSystem method) add_elementary_particle() (molecular_system.MolecularSystem method) add_grid() (multi_grid.MultiGrid method) add_nucleus() (molecular_system.MolecularSystem method) angular module AngularGrid (class in angular)

atomic module atomic_element module AtomicElement (class in atomic_element) AtomicElementsDatabase() (in module databases) AtomicGrid (class in atomic)

B

basis_set module BasisSet (class in basis_set) becke module

becke_weights() (becke.BeckeGrid property) BeckeGrid (class in becke) build_fock() (psi_analytic.PSIA method) (psi_numeric.PSIN method) (psi_optimization.PSIO method) build_system() (napmo_system.NAPMO method)

C

cell module Cell (class in cell) ChebyshevRadialTransform (class in radial_transform) compute() (basis_set.BasisSet method) (contracted_gaussian.ContractedGaussian method) (dft_solver.DFT method) (hf_solver.HF method) (primitive_gaussian.PrimitiveGaussian method) compute_1body() (psi_numeric.PSIN method) (psi_optimization.PSIO method) compute_2body() (psi_analytic.PSIA method) (psi_hybrid.PSIH method) (psi_numeric.PSIN method) (psi_optimization.PSIO method) compute_analytic() (dft_solver.DFT method) (hf_solver.HF method) compute_c_2species_grid() (psi_analytic.PSIA method) compute_cor2species() (psi_optimization.PSIO method) compute_correlation() (xc_interface.Functional method) compute_coulomb() (in module ntwobody) compute_coupling() (psi_analytic.PSIA method) (psi_hybrid.PSIH method) (psi_numeric.PSIN method) (psi_optimization.PSIO method) compute_dpsi() (in module ndpsi) compute_energy() (scf.SCF method) compute_energy_components() (scf.SCF method) compute_energy_single() (scf.SCF method) compute_exchange() (xc_interface.Functional method) compute_guess() (psi_analytic.PSIA method) (psi_numeric.PSIN method) (psi_optimization.PSIO method) compute_hcore() (psi_analytic.PSIA method) (psi_numeric.PSIN method) (psi_optimization.PSIO method)

compute_hybrid() (dft_solver.DFT method) (hf_solver.HF method) compute_kinetic() (in module nkinetic) (psi_analytic.PSIA method) (psi_numeric.PSIN method) (psi_optimization.PSIO method) compute_nuclear() (in module nnuclear) (psi_analytic.PSIA method) (psi_numeric.PSIN method) (psi_optimization.PSIO method) compute_numeric() (dft_solver.DFT method) (hf_solver.HF method) compute_overlap() (psi_analytic.PSIA method) (psi_numeric.PSIN method) (psi_optimization.PSIO method) compute_transformation() (psi_analytic.PSIA method) compute_xc_grid() (psi_analytic.PSIA method) compute_xc_matrix() (psi_analytic.PSIA method) constants module contracted_gaussian module ContractedGaussian (class in contracted_gaussian) convergence module Convergence (class in convergence) CouplingConstantsDatabase() (in module databases) cubic_spline module CubicIntegrator1D (class in int1d) CubicSpline (class in cubic_spline) CuspExtrapolation (class in extrapolation)

D

damping() (convergence.Convergence method) databases module deriv() (basis_set.BasisSet method) (cubic_spline.CubicSpline method)

DFT (class in dft_solver) dft_solver module

E

elementary_particle module ElementaryParticle (class in elementary_particle) ElementaryParticlesDatabase() (in module databases) energy() (scf.SCF property) epc17_2() (in module interspecies_correlation)

evaluate_decomposition() (becke.BeckeGrid method) evaluate_expansion() (atomic.AtomicGrid method) exec_code() (napmo_system.NAPMO method) extract_keywork() (in module input_parser) extrapolation module Extrapolation (class in extrapolation)

F

fix_casting() (in module input_parser)

Functional (class in xc_interface)

G

get() (dft_solver.DFT method) (hf_solver.HF method) (scf.SCF method) get_basis() (molecular_system.MolecularSystem method) get_common_points() (multi_grid.MultiGrid method) get_grid() (multi_grid.MultiGrid method)

get_grid_id() (multi_grid.MultiGrid method) get_species() (molecular_system.MolecularSystem method) get_weights() (int1d.CubicIntegrator1D method) (int1d.Integrator1D method) (int1d.SimpsonIntegrator1D method) (int1d.StubIntegrator1D method) (int1d.TrapezoidIntegrator1D method)

H

HF (class in hf_solver) hf_solver module

hmulti() (scf.SCF method)

I

IndentityRadialTransform (class in radial_transform) input_parser module InputParser (class in input_parser) int1d module integrate() (angular.AngularGrid method) (atomic.AtomicGrid method) (becke.BeckeGrid method) (radial.RadialGrid method)

Integrator1D (class in int1d) interspecies_correlation module is_quantum() (atomic_element.AtomicElement property) (elementary_particle.ElementaryParticle property) isc_functional_selector() (in module interspecies_correlation)

L

l() (contracted_gaussian.ContractedGaussian property) (primitive_gaussian.PrimitiveGaussian property) lebedev module lebedev_get_order() (in module lebedev) load_basis() (input_parser.InputParser method)

load_code() (input_parser.InputParser method) load_file() (basis_set.BasisSet method) load_functional() (input_parser.InputParser method) load_molecule() (input_parser.InputParser method) load_scf() (input_parser.InputParser method) lorder() (angular.AngularGrid property)

M

module angular atomic atomic_element basis_set becke cell constants contracted_gaussian convergence cubic_spline databases dft_solver elementary_particle extrapolation hf_solver input_parser int1d interspecies_correlation lebedev molecular_system multi_grid napmo_system ndpsi nkinetic nnuclear ntwobody ode2 poisson_solver primitive_gaussian psi_analytic psi_base psi_hybrid psi_numeric psi_optimization radial radial_transform scf timer xc_interface

molecular_system module MolecularSystem (class in molecular_system) multi() (scf.SCF method) multi_grid module MultiGrid (class in multi_grid)

N

NAPMO (class in napmo_system) napmo_system module nbasis() (psi_base.PSIB property) ncenter() (becke.BeckeGrid property) ndpsi module ngrids() (multi_grid.MultiGrid property) nkinetic module nmulti() (scf.SCF method) nnuclear module

normalize() (psi_numeric.PSIN method) (psi_optimization.PSIO method) npoint_min (int1d.CubicIntegrator1D attribute) (int1d.Integrator1D attribute) (int1d.SimpsonIntegrator1D attribute) (int1d.StubIntegrator1D attribute) (int1d.TrapezoidIntegrator1D attribute) nsingle() (scf.SCF method) nspecies() (multi_grid.MultiGrid property) ntwobody module

O

ode2 module optimize() (psi_optimization.PSIO method) optimize_psi() (psi_numeric.PSIN method)

origin() (contracted_gaussian.ContractedGaussian property) (primitive_gaussian.PrimitiveGaussian property) overlap() (contracted_gaussian.ContractedGaussian method) (primitive_gaussian.PrimitiveGaussian method)

P

pce() (dft_solver.DFT property) (hf_solver.HF property) (psi_base.PSIB property) (scf.SCF property) plot_obj() (psi_base.PSIB method) point_charges() (molecular_system.MolecularSystem property) poisson_solver module poisson_solver() (in module poisson_solver) PotentialExtrapolation (class in extrapolation) PowerExtrapolation (class in extrapolation) PowerRadialTransform (class in radial_transform) primitive_gaussian module PrimitiveGaussian (class in primitive_gaussian)

psi_analytic module psi_base module psi_hybrid module psi_numeric module psi_optimization module PSIA (class in psi_analytic) PSIB (class in psi_base) PSIH (class in psi_hybrid) PSIN (class in psi_numeric) PSIO (class in psi_optimization)

R

radial module radial_transform module

RadialGrid (class in radial) RadialTransform (class in radial_transform)

S

scf module SCF (class in scf) set_charges() (molecular_system.MolecularSystem method) show() (becke.BeckeGrid method) (multi_grid.MultiGrid method) (xc_interface.Functional method) show_block() (timer.Timer method) show_results() (scf.SCF method) show_summary() (timer.Timer method) sid() (psi_base.PSIB property)

SimpsonIntegrator1D (class in int1d) single() (scf.SCF method) size_particles() (molecular_system.MolecularSystem method) size_species() (molecular_system.MolecularSystem property) solve() (napmo_system.NAPMO method) solve_ode2() (in module ode2) spherical() (angular.AngularGrid property) spherical_average() (atomic.AtomicGrid method) spherical_expansion() (atomic.AtomicGrid method) StubIntegrator1D (class in int1d) symbol() (atomic.AtomicGrid property) (psi_base.PSIB property)

T

timeblock() (timer.Timer method) timer module Timer (class in timer)

to_string() (extrapolation.Extrapolation method) (extrapolation.PotentialExtrapolation method) (extrapolation.PowerExtrapolation method) TrapezoidIntegrator1D (class in int1d)

U

update() (basis_set.BasisSet method)

X

xc_interface module