Struct QuantumChemistrySimulator 

pub struct QuantumChemistrySimulator { /* private fields */ }

Quantum chemistry simulator

Implementations

impl QuantumChemistrySimulator

pub fn new(config: ElectronicStructureConfig) -> Result<Self>

Create new quantum chemistry simulator

pub fn set_molecule(&mut self, molecule: Molecule) -> Result<()>

Set molecule for calculation

pub fn run_calculation(&mut self) -> Result<ElectronicStructureResult>

Run complete electronic structure calculation

pub fn construct_molecular_hamiltonian_public( &mut self, molecule: &Molecule, ) -> Result<()>

Construct molecular Hamiltonian (public version)

pub const fn get_molecule(&self) -> Option<&Molecule>

Get molecule reference

pub fn compute_one_electron_integrals_public( &self, molecule: &Molecule, num_orbitals: usize, ) -> Result<Array2<f64>>

Compute one electron integrals (public version)

pub fn compute_two_electron_integrals_public( &self, molecule: &Molecule, num_orbitals: usize, ) -> Result<Array4<f64>>

Compute two electron integrals (public version)

pub fn compute_nuclear_repulsion_public( &self, molecule: &Molecule, ) -> Result<f64>

Compute nuclear repulsion (public version)

pub fn create_fermionic_hamiltonian_public( &self, one_electron: &Array2<f64>, two_electron: &Array4<f64>, num_orbitals: usize, ) -> Result<FermionicHamiltonian>

Create fermionic Hamiltonian (public version)

pub fn get_ansatz_parameter_count_public( &self, circuit: &InterfaceCircuit, ) -> usize

Get ansatz parameter count (public version)

pub fn build_density_matrix_public( &self, orbitals: &Array2<f64>, num_electrons: usize, ) -> Result<Array2<f64>>

Build density matrix (public version)

pub fn apply_pauli_x_public( &self, state: &mut Array1<Complex64>, qubit: usize, ) -> Result<()>

Apply Pauli X (public version)

pub fn apply_pauli_z_public( &self, state: &mut Array1<Complex64>, qubit: usize, ) -> Result<()>

Apply Pauli Z (public version)