Index

A

angmom (gbasis.contractions.GeneralizedContractionShell property) angmom_components_cart (gbasis.contractions.GeneralizedContractionShell property) angmom_components_sph (gbasis.contractions.GeneralizedContractionShell property)

angular_momentum_integral() (in module gbasis.integrals.angular_momentum) AngularMomentumIntegral (class in gbasis.integrals.angular_momentum) assign_norm_cont() (gbasis.contractions.GeneralizedContractionShell method)

B

BaseFourIndexSymmetric (class in gbasis.base_four_symm) BaseGaussianRelatedArray (class in gbasis.base) BaseOneIndex (class in gbasis.base_one)

BaseTwoIndexAsymmetric (class in gbasis.base_two_asymm) BaseTwoIndexSymmetric (class in gbasis.base_two_symm) boys_func() (gbasis.integrals.electron_repulsion.ElectronRepulsionIntegral method) (gbasis.integrals.point_charge.PointChargeIntegral static method)

C

coeffs (gbasis.contractions.GeneralizedContractionShell property) construct_array_cartesian() (gbasis.base.BaseGaussianRelatedArray method) (gbasis.base_four_symm.BaseFourIndexSymmetric method) (gbasis.base_one.BaseOneIndex method) (gbasis.base_two_asymm.BaseTwoIndexAsymmetric method) (gbasis.base_two_symm.BaseTwoIndexSymmetric method) construct_array_contraction() (gbasis.base.BaseGaussianRelatedArray method) (gbasis.base_four_symm.BaseFourIndexSymmetric method) (gbasis.base_one.BaseOneIndex method) (gbasis.base_two_asymm.BaseTwoIndexAsymmetric method) (gbasis.base_two_symm.BaseTwoIndexSymmetric method) (gbasis.evals.eval.Eval static method) (gbasis.evals.eval_deriv.EvalDeriv static method) (gbasis.integrals.angular_momentum.AngularMomentumIntegral static method) (gbasis.integrals.electron_repulsion.ElectronRepulsionIntegral class method) (gbasis.integrals.kinetic_energy.KineticEnergyIntegral static method) (gbasis.integrals.moment.Moment static method) (gbasis.integrals.momentum.MomentumIntegral static method) (gbasis.integrals.overlap.Overlap static method) (gbasis.integrals.overlap_asymm.OverlapAsymmetric static method) (gbasis.integrals.point_charge.PointChargeIntegral class method)

construct_array_lincomb() (gbasis.base.BaseGaussianRelatedArray method) (gbasis.base_four_symm.BaseFourIndexSymmetric method) (gbasis.base_one.BaseOneIndex method) (gbasis.base_two_asymm.BaseTwoIndexAsymmetric method) (gbasis.base_two_symm.BaseTwoIndexSymmetric method) construct_array_mix() (gbasis.base.BaseGaussianRelatedArray method) (gbasis.base_four_symm.BaseFourIndexSymmetric method) (gbasis.base_one.BaseOneIndex method) (gbasis.base_two_asymm.BaseTwoIndexAsymmetric method) (gbasis.base_two_symm.BaseTwoIndexSymmetric method) construct_array_spherical() (gbasis.base.BaseGaussianRelatedArray method) (gbasis.base_four_symm.BaseFourIndexSymmetric method) (gbasis.base_one.BaseOneIndex method) (gbasis.base_two_asymm.BaseTwoIndexAsymmetric method) (gbasis.base_two_symm.BaseTwoIndexSymmetric method) contractions (gbasis.base_four_symm.BaseFourIndexSymmetric property) (gbasis.base_one.BaseOneIndex property) (gbasis.base_two_symm.BaseTwoIndexSymmetric property) contractions_one (gbasis.base_two_asymm.BaseTwoIndexAsymmetric property) contractions_two (gbasis.base_two_asymm.BaseTwoIndexAsymmetric property) coord (gbasis.contractions.GeneralizedContractionShell property) coord_type (gbasis.contractions.GeneralizedContractionShell property)

E

electron_repulsion_integral() (in module gbasis.integrals.electron_repulsion) ElectronRepulsionIntegral (class in gbasis.integrals.electron_repulsion) electrostatic_potential() (in module gbasis.evals.electrostatic_potential) Eval (class in gbasis.evals.eval) EvalDeriv (class in gbasis.evals.eval_deriv) evaluate_basis() (in module gbasis.evals.eval) evaluate_density() (in module gbasis.evals.density) evaluate_density_gradient() (in module gbasis.evals.density) evaluate_density_hessian() (in module gbasis.evals.density) evaluate_density_laplacian() (in module gbasis.evals.density)

evaluate_density_using_evaluated_orbs() (in module gbasis.evals.density) evaluate_deriv_basis() (in module gbasis.evals.eval_deriv) evaluate_deriv_density() (in module gbasis.evals.density) evaluate_deriv_reduced_density_matrix() (in module gbasis.evals.density) evaluate_ehrenfest_force() (in module gbasis.evals.stress_tensor) evaluate_ehrenfest_hessian() (in module gbasis.evals.stress_tensor) evaluate_general_kinetic_energy_density() (in module gbasis.evals.density) evaluate_posdef_kinetic_energy_density() (in module gbasis.evals.density) evaluate_stress_tensor() (in module gbasis.evals.stress_tensor) expansion_coeff() (in module gbasis.spherical) exps (gbasis.contractions.GeneralizedContractionShell property)

F

factorial2() (in module gbasis.utils)

from_iodata() (in module gbasis.wrappers) from_pyscf() (in module gbasis.wrappers)

G

gbasis module gbasis.base module gbasis.base_four_symm module gbasis.base_one module gbasis.base_two_asymm module gbasis.base_two_symm module gbasis.contractions module gbasis.evals module gbasis.evals.density module gbasis.evals.electrostatic_potential module gbasis.evals.eval module gbasis.evals.eval_deriv module gbasis.evals.stress_tensor module gbasis.integrals module

gbasis.integrals.angular_momentum module gbasis.integrals.electron_repulsion module gbasis.integrals.kinetic_energy module gbasis.integrals.moment module gbasis.integrals.momentum module gbasis.integrals.nuclear_electron_attraction module gbasis.integrals.overlap module gbasis.integrals.overlap_asymm module gbasis.integrals.point_charge module gbasis.parsers module gbasis.spherical module gbasis.utils module gbasis.wrappers module GeneralizedContractionShell (class in gbasis.contractions) generate_transformation() (in module gbasis.spherical)

H

harmonic_norm() (in module gbasis.spherical)

I

icenter (gbasis.contractions.GeneralizedContractionShell property)

is_integral_screened() (in module gbasis.integrals.overlap)

K

kinetic_energy_integral() (in module gbasis.integrals.kinetic_energy)

KineticEnergyIntegral (class in gbasis.integrals.kinetic_energy)

M

make_contractions() (in module gbasis.parsers) module gbasis gbasis.base gbasis.base_four_symm gbasis.base_one gbasis.base_two_asymm gbasis.base_two_symm gbasis.contractions gbasis.evals gbasis.evals.density gbasis.evals.electrostatic_potential gbasis.evals.eval gbasis.evals.eval_deriv gbasis.evals.stress_tensor gbasis.integrals gbasis.integrals.angular_momentum gbasis.integrals.electron_repulsion gbasis.integrals.kinetic_energy gbasis.integrals.moment gbasis.integrals.momentum gbasis.integrals.nuclear_electron_attraction gbasis.integrals.overlap gbasis.integrals.overlap_asymm gbasis.integrals.point_charge gbasis.parsers gbasis.spherical gbasis.utils gbasis.wrappers

Moment (class in gbasis.integrals.moment) moment_integral() (in module gbasis.integrals.moment) momentum_integral() (in module gbasis.integrals.momentum) MomentumIntegral (class in gbasis.integrals.momentum)

N

norm_prim_cart (gbasis.contractions.GeneralizedContractionShell property) nuclear_electron_attraction_integral() (in module gbasis.integrals.nuclear_electron_attraction)

num_cart (gbasis.contractions.GeneralizedContractionShell property) num_seg_cont (gbasis.contractions.GeneralizedContractionShell property) num_sph (gbasis.contractions.GeneralizedContractionShell property)

O

Overlap (class in gbasis.integrals.overlap) overlap_integral() (in module gbasis.integrals.overlap)

overlap_integral_asymmetric() (in module gbasis.integrals.overlap_asymm) OverlapAsymmetric (class in gbasis.integrals.overlap_asymm)

P

parse_gbs() (in module gbasis.parsers) parse_nwchem() (in module gbasis.parsers)

point_charge_integral() (in module gbasis.integrals.point_charge) PointChargeIntegral (class in gbasis.integrals.point_charge)

R

real_solid_harmonic() (in module gbasis.spherical)

S

shift_factor() (in module gbasis.spherical)