qiskit_nature/properties/second_quantization/electronic/electronic_energy.py
def integral_operator(self, density: OneBodyElectronicIntegrals) -> OneBodyElectronicIntegrals:
        """Constructs the Fock operator resulting from this `ElectronicEnergy`.

        Args:
            density: the electronic density at which to compute the operator.

        Returns:
            OneBodyElectronicIntegrals: the operator stored as ElectronicIntegrals.

        Raises:
            NotImplementedError: if no AO electronic integrals are available.
        """
        if ElectronicBasis.AO not in self._electronic_integrals.keys():
            raise NotImplementedError(
                "Construction of the Fock operator outside of the AO basis is not yet implemented."
            )

        one_e_ints = self.get_electronic_integral(ElectronicBasis.AO, 1)
        two_e_ints = cast(
            TwoBodyElectronicIntegrals, self.get_electronic_integral(ElectronicBasis.AO, 2)
        )

        op = one_e_ints

        coulomb = two_e_ints.compose(density, "ijkl,ji->kl")
        # by reversing the order of the matrices we can construct the (beta, alpha)-ordered Coulomb
        # integrals
        coulomb_inv = OneBodyElectronicIntegrals(ElectronicBasis.AO, coulomb._matrices[::-1])
        exchange = two_e_ints.compose(density, "ijkl,jk->il")
        op += coulomb + coulomb_inv - exchange

        return cast(OneBodyElectronicIntegrals, op)
Constructs the Fock operator resulting from this `ElectronicEnergy`.

        Args:
            density: the electronic density at which to compute the operator.

        Returns:
            OneBodyElectronicIntegrals: the operator stored as ElectronicIntegrals.

        Raises:
            NotImplementedError: if no AO electronic integrals are available.
        
Constructs the Fock operator resulting from this `ElectronicEnergy`.
Constructs the Fock operator resulting from this ` ElectronicEnergy ` .
def integral_operator(self, density: OneBodyElectronicIntegrals) -> OneBodyElectronicIntegrals:
        if ElectronicBasis.AO not in self._electronic_integrals.keys():
            raise NotImplementedError(
                "Construction of the Fock operator outside of the AO basis is not yet implemented."
            )
        one_e_ints = self.get_electronic_integral(ElectronicBasis.AO, 1)
        two_e_ints = cast(
            TwoBodyElectronicIntegrals, self.get_electronic_integral(ElectronicBasis.AO, 2)
        )
        op = one_e_ints
        coulomb = two_e_ints.compose(density, "ijkl,ji->kl")
        coulomb_inv = OneBodyElectronicIntegrals(ElectronicBasis.AO, coulomb._matrices[::-1])
        exchange = two_e_ints.compose(density, "ijkl,jk->il")
        op += coulomb + coulomb_inv - exchange
        return cast(OneBodyElectronicIntegrals, op)
def integral_operator ( self , density : OneBodyElectronicIntegrals ) -> OneBodyElectronicIntegrals : if ElectronicBasis . AO not in self . _electronic_integrals . keys ( ) : raise NotImplementedError ( "Construction of the Fock operator outside of the AO basis is not yet implemented." ) one_e_ints = self . get_electronic_integral ( ElectronicBasis . AO , 1 ) two_e_ints = cast ( TwoBodyElectronicIntegrals , self . get_electronic_integral ( ElectronicBasis . AO , 2 ) ) op = one_e_ints coulomb = two_e_ints . compose ( density , "ijkl,ji->kl" ) coulomb_inv = OneBodyElectronicIntegrals ( ElectronicBasis . AO , coulomb . _matrices [ : : - 1 ] ) exchange = two_e_ints . compose ( density , "ijkl,jk->il" ) op += coulomb + coulomb_inv - exchange return cast ( OneBodyElectronicIntegrals , op )
Constructs the Fock operator resulting from this `ElectronicEnergy`.
Constructs the Fock operator resulting from this ` ElectronicEnergy ` .
"""Constructs the Fock operator resulting from this `ElectronicEnergy`.

        Args:
            density: the electronic density at which to compute the operator.

        Returns:
            OneBodyElectronicIntegrals: the operator stored as ElectronicIntegrals.

        Raises:
            NotImplementedError: if no AO electronic integrals are available.
        """ # by reversing the order of the matrices we can construct the (beta, alpha)-ordered Coulomb # integrals
the operator stored as ElectronicIntegrals.
the operator stored as ElectronicIntegrals .
OneBodyElectronicIntegrals
if no AO electronic integrals are available.
if no AO electronic integrals are available .
NotImplementedError
self
density
OneBodyElectronicIntegrals
the electronic density at which to compute the operator.
the electronic density at which to compute the operator .