FermionΒΆ

Functions for the study of fermionic systems.

bitstring_matrix_to_ci_strs

Convert bitstrings (rows) in a bitstring_matrix into integer representations of determinants.

enlarge_batch_from_transitions

Apply the set of transition operators to the configurations represented in bitstring_matrix.

flip_orbital_occupancies

Flip an orbital occupancy array to match the indexing of a bitstring.

solve_fermion

Approximate the ground state given molecular integrals and a set of electronic configurations.

optimize_orbitals

Optimize orbitals to produce a minimal ground state.

rotate_integrals

Perform a similarity transform on the integrals.

bitstring_matrix_to_sorted_addresses

Convert a bitstring matrix into a sorted array of unique, unsigned integers.