Module: openfermion.hamiltonians.hartree_fock

Module performs gradient based RHF, [WIP] UHF, [WIP] GHF

Module needs AO integrals

Classes

class HartreeFockFunctional: Implementation of the objective function code for Restricted Hartree-Fock

class InputError: Common base class for all non-exit exceptions.

Functions

generate_hamiltonian(...)

get_matrix_of_eigs(...): Transform the eigenvalues into a matrix corresponding

rhf_func_generator(...): Generate the energy, gradient, and unitary functions

rhf_minimization(...): Perform Hartree-Fock energy minimization

rhf_params_to_matrix(...): For restricted Hartree-Fock we have nocc * nvirt parameters. These are