qml.hf

Warning

The hf subpackage is deprecated and will be removed in an upcoming release. Please use the qchem module to perform differentiable Hartree-Fock calculations.

Modules

basis_data

This module contains basis set parameters defining Gaussian-type orbitals for a selected number of atoms.

hamiltonian

This module contains the functions needed for computing the molecular Hamiltonian.

matrices

This module contains the functions needed for computing matrices.

basis_set

This module contains functions and classes to create a BasisFunction object from standard basis sets such as STO-3G.

hartree_fock

This module contains the functions needed for performing the self-consistent-field calculations.

integrals

This module contains the functions needed for computing integrals over basis functions.

molecule

This module contains functions and classes to create a Molecule object.

tapering

This module contains the functions needed for tapering qubits using symmetries.