quri_parts.openfermion.mol.hamiltonian module

get_fermionic_hamiltonian(spin_mo_eint_set)

Construct the molecular hamiltonian from the spin MO electron integrals.

Parameters:

spin_mo_eint_set (SpinMOeIntSet) –

Return type:

InteractionOperator

operator_from_of_fermionic_op(fermionic_hamiltonian, active_space, sz=None, fermion_qubit_mapping=<quri_parts.openfermion.transforms.OpenFermionJordanWignerFactory object>)

Converts the fermionic hamiltonian into qubit hamiltonian with a given mapping method, and returns the operator mapper along with the state mapper.

Parameters:

• fermionic_hamiltonian (FermionOperator | InteractionOperator | MajoranaOperator) –

• active_space (ActiveSpace) –

• sz (float | None) –

• fermion_qubit_mapping (OpenFermionQubitMapperFactory) –

Return type:

tuple[Operator, OpenFermionQubitMapping]

get_qubit_mapped_hamiltonian(active_space, spin_mo_eint_set, sz=None, fermion_qubit_mapping=<quri_parts.openfermion.transforms.OpenFermionJordanWignerFactory object>)

Computes the qubit hamiltonian and returns the operator mapper along with the state mapper.

Parameters:

• active_space (ActiveSpace) –

• spin_mo_eint_set (SpinMOeIntSet) –

• sz (float | None) –

• fermion_qubit_mapping (OpenFermionQubitMapperFactory) –

Return type:

tuple[Operator, OpenFermionQubitMapping]