Index

_

__call__() (minihf.basis.gauss.PrimitiveGaussian method) __init__() (minihf.basis.basis_set.BasisSet method) (minihf.basis.gauss.ContractedGaussian method) (minihf.basis.gauss.PrimitiveGaussian method) (minihf.hamiltonian.hamiltonian.Hamiltonian method) (minihf.hamiltonian.integral.electron_repulsion.ElectronRepulsion method) (minihf.hamiltonian.integral.kinetic.Kinetic method) (minihf.scf.hf_solver.HFSolver method)

__new__() (minihf.basis.basis_set.BasisSet method)

A

add_atom() (minihf.molecule.molecule.Molecule method) append() (minihf.basis.basis_set.BasisSet method), [1] assign_coords() (minihf.molecule.atom.Atom method) assign_operators() (minihf.hamiltonian.hamiltonian.Hamiltonian method)

Atom (class in minihf.molecule.atom) atom_coords (minihf.molecule.molecule.Molecule property) atom_masses (minihf.molecule.molecule.Molecule property) atom_numbers (minihf.molecule.molecule.Molecule property) atom_symbols (minihf.molecule.molecule.Molecule property)

B

BasisSet (class in minihf.basis.basis_set) bond_angle() (minihf.molecule.molecule.Molecule method) bond_length() (minihf.molecule.molecule.Molecule method) boys() (in module minihf.hamiltonian.integral.boys) boys_recursion() (in module minihf.hamiltonian.integral.boys) build() (minihf.basis.basis_set.BasisSet class method) (minihf.hamiltonian.hamiltonian.Hamiltonian class method) (minihf.hamiltonian.hamiltonian.Hamiltonian method) (minihf.molecule.molecule.Molecule class method)

build_electron_repulsion() (minihf.hamiltonian.hamiltonian.Hamiltonian method) build_kinetic() (minihf.hamiltonian.hamiltonian.Hamiltonian method) build_nuclear_attraction() (minihf.hamiltonian.hamiltonian.Hamiltonian method) build_overlap() (minihf.hamiltonian.hamiltonian.Hamiltonian method)

C

center_of_mass (minihf.molecule.molecule.Molecule property) ClassMethods() (minihf.hamiltonian.hamiltonian.Hamiltonian method) coefficient (minihf.basis.gauss.PrimitiveGaussian attribute) coefficients (minihf.basis.gauss.ContractedGaussian attribute) contracted() (minihf.hamiltonian.integral.electron_repulsion.ElectronRepulsion method), [1] (minihf.hamiltonian.integral.kinetic.Kinetic method), [1] (minihf.hamiltonian.integral.nuclear_attraction.NuclearAttraction method), [1] (minihf.hamiltonian.integral.overlap.Overlap method), [1]

ContractedGaussian (class in minihf.basis.gauss) core_hamiltonian() (in module minihf.scf.initial_guess)

D

D_thld (minihf.scf.hf_solver.HFSolver attribute)

dihedral_angle() (minihf.molecule.molecule.Molecule method)

E

E_thld (minihf.scf.hf_solver.HFSolver attribute) eint() (in module minihf.hamiltonian.auxiliary) ElectronRepulsion (class in minihf.hamiltonian.integral.electron_repulsion) Element (class in minihf.molecule.atom)

energy_nuc (minihf.molecule.molecule.Molecule property) expansion (minihf.basis.gauss.ContractedGaussian property) exponent (minihf.basis.gauss.PrimitiveGaussian attribute) exponents (minihf.basis.gauss.ContractedGaussian attribute) extended_huckel() (in module minihf.scf.initial_guess)

G

get_atom() (minihf.molecule.molecule.Molecule method)

ghf() (in module minihf.scf.ghf) (minihf.scf.hf_solver.HFSolver method)

H

ham (minihf.scf.hf_solver.HFSolver attribute) Hamiltonian (class in minihf.hamiltonian.hamiltonian)

HFSolver (class in minihf.scf.hf_solver) huckel() (in module minihf.scf.initial_guess)

I

I_thld (minihf.scf.hf_solver.HFSolver attribute)

K

Kinetic (class in minihf.hamiltonian.integral.kinetic)

M

mass (minihf.molecule.molecule.Molecule property) minihf module minihf.basis module minihf.basis.basis_set module minihf.basis.database module minihf.basis.gauss module minihf.basis.nwchem module minihf.hamiltonian module minihf.hamiltonian.auxiliary module minihf.hamiltonian.hamiltonian module minihf.hamiltonian.integral module minihf.hamiltonian.integral.boys module minihf.hamiltonian.integral.electron_repulsion module minihf.hamiltonian.integral.kinetic module minihf.hamiltonian.integral.nuclear_attraction module minihf.hamiltonian.integral.overlap module minihf.molecule module minihf.molecule.atom module minihf.molecule.molecule module minihf.scf module

minihf.scf.ghf module minihf.scf.hf_solver module minihf.scf.initial_guess module minihf.scf.rhf module minihf.scf.rohf module minihf.scf.uhf module module minihf minihf.basis minihf.basis.basis_set minihf.basis.database minihf.basis.gauss minihf.basis.nwchem minihf.hamiltonian minihf.hamiltonian.auxiliary minihf.hamiltonian.hamiltonian minihf.hamiltonian.integral minihf.hamiltonian.integral.boys minihf.hamiltonian.integral.electron_repulsion minihf.hamiltonian.integral.kinetic minihf.hamiltonian.integral.nuclear_attraction minihf.hamiltonian.integral.overlap minihf.molecule minihf.molecule.atom minihf.molecule.molecule minihf.scf minihf.scf.ghf minihf.scf.hf_solver minihf.scf.initial_guess minihf.scf.rhf minihf.scf.rohf minihf.scf.uhf Molecule (class in minihf.molecule.molecule)

N

nalpha (minihf.molecule.molecule.Molecule property) nbeta (minihf.molecule.molecule.Molecule property) nelec (minihf.molecule.molecule.Molecule property) new_gaussian() (minihf.hamiltonian.integral.electron_repulsion.ElectronRepulsion method), [1]

norm (minihf.basis.gauss.ContractedGaussian attribute) (minihf.basis.gauss.ContractedGaussian property) (minihf.basis.gauss.PrimitiveGaussian attribute) (minihf.basis.gauss.PrimitiveGaussian property) NuclearAttraction (class in minihf.hamiltonian.integral.nuclear_attraction)

O

origin (minihf.basis.gauss.ContractedGaussian attribute) (minihf.basis.gauss.PrimitiveGaussian attribute)

Overlap (class in minihf.hamiltonian.integral.overlap)

P

parallel() (minihf.basis.gauss.ContractedGaussian method) primitive() (minihf.hamiltonian.integral.kinetic.Kinetic method), [1] (minihf.hamiltonian.integral.nuclear_attraction.NuclearAttraction method), [1] (minihf.hamiltonian.integral.overlap.Overlap method), [1]

PrimitiveGaussian (class in minihf.basis.gauss) Properties (minihf.basis.gauss.ContractedGaussian attribute) (minihf.basis.gauss.PrimitiveGaussian attribute)

R

recurrence() (minihf.hamiltonian.integral.electron_repulsion.ElectronRepulsion method), [1] (minihf.hamiltonian.integral.kinetic.Kinetic method) (minihf.hamiltonian.integral.nuclear_attraction.NuclearAttraction method), [1] recurrence_swapped() (minihf.hamiltonian.integral.nuclear_attraction.NuclearAttraction method)

remove_atom() (minihf.molecule.molecule.Molecule method) rhf() (in module minihf.scf.rhf) (minihf.scf.hf_solver.HFSolver method), [1] rohf() (in module minihf.scf.rohf) (minihf.scf.hf_solver.HFSolver method)

S

S1d() (minihf.hamiltonian.integral.kinetic.Kinetic method) (minihf.hamiltonian.integral.overlap.Overlap method), [1]

shell (minihf.basis.gauss.ContractedGaussian attribute) (minihf.basis.gauss.PrimitiveGaussian attribute)

T

T1d() (minihf.hamiltonian.integral.kinetic.Kinetic method) target() (minihf.hamiltonian.integral.electron_repulsion.ElectronRepulsion method), [1] (minihf.hamiltonian.integral.kinetic.Kinetic method) (minihf.hamiltonian.integral.nuclear_attraction.NuclearAttraction method), [1]

U

uhf() (in module minihf.scf.uhf) (minihf.scf.hf_solver.HFSolver method), [1]