rdkit.Chem.rdEHTTools module

Module containing interface to the YAeHMOP extended Hueckel library. Please note that this interface should still be considered experimental and may change from one release to the next.

class rdkit.Chem.rdEHTTools.EHTResults

Bases: object

GetAtomicCharges(self) → numpy.ndarray[dtype=float64, shape=(*)]

returns the calculated atomic charges

GetHamiltonian(self) → numpy.ndarray[dtype=float64, shape=(*, *)]

returns the symmetric Hamiltonian matrix

GetOrbitalEnergies(self) → numpy.ndarray[dtype=float64, shape=(*)]

returns the energies of the molecular orbitals as a vector

GetOverlapMatrix(self) → numpy.ndarray[dtype=float64, shape=(*, *)]

returns the symmetric overlap matrix

GetReducedChargeMatrix(self) → numpy.ndarray[dtype=float64, shape=(*, *)]

returns the reduced charge matrix

GetReducedOverlapPopulationMatrix(self) → numpy.ndarray[dtype=float64, shape=(*)]

returns the reduced overlap population matrix

property fermiEnergy

(self) -> float

property numElectrons

(self) -> int

property numOrbitals

(self) -> int

property totalEnergy

(self) -> float