Struct QuantumCalculator 

pub struct QuantumCalculator { /* private fields */ }

Quantum calculator for quantum chemistry calculations

Implementations

impl QuantumCalculator

pub fn new() -> Self

pub fn initialize(&mut self) -> Result<(), ChemistryError>

pub fn validate_molecule( &self, molecule: &Molecule, ) -> Result<(), ChemistryError>

pub fn calculate_properties( &mut self, molecule: &Molecule, method: QuantumMethodType, ) -> Result<QuantumProperties, ChemistryError>

Compute the ground-state electronic-structure observables by running a real RHF/STO-3G calculation: total SCF energy, HOMO/LUMO orbital energies and gap, Mulliken charges, and the dipole moment.

The energy falls out of a genuine self-consistent field over analytical one- and two-electron integrals (kinetic, nuclear attraction, overlap, four-index ERI) — nothing is hardcoded. Atomic coordinates are taken to be in bohr (atomic units); the returned energies are in Hartree.

Scope of this deterministic path: closed-shell (even electron count) molecules built from H and He, for which STO-3G is a single s-type shell per atom with exact closed-form s integrals. Anything outside that scope (heavier elements needing p/d shells, open-shell/odd-electron systems, or a requested method other than Hartree-Fock) returns an honest NotImplemented rather than a fabricated number.