IntegralFactory

class psi4.core.IntegralFactory

Bases: pybind11_object

Computes integrals

Methods Summary

ao_angular_momentum(self[, deriv])

Returns a OneBodyInt that computes the AO angular momentum integral

ao_dipole(self[, deriv])

Returns a OneBodyInt that computes the AO dipole integrals

ao_kinetic(self[, deriv])

Returns a OneBodyInt that computes the AO kinetic integrals

ao_multipoles(self, order[, deriv])

Returns a OneBodyInt that computes arbitrary-order AO multipole integrals

ao_nabla(self[, deriv])

Returns a OneBodyInt that computes the AO nabla integral

ao_overlap(self[, deriv])

Returns a OneBodyInt that computes the AO overlap integrals

ao_potential(self[, deriv])

Returns a OneBodyInt that computes the AO nuclear attraction integral

ao_quadrupole(self)

Returns a OneBodyInt that computes AO the quadrupole integral

ao_traceless_quadrupole(self)

Returns a OneBodyInt that computes the traceless AO quadrupole integral

electric_field(self, arg0)

Returns a OneBodyInt that computes the electric field

electrostatic(self)

Returns a OneBodyInt that computes the point electrostatic potential

erf_complement_eri(self, omega[, deriv, ...])

Returns an erf complement ERI integral object (omega integral)

erf_eri(self, omega[, deriv, ...])

Returns and erf ERI integral object (omega integral)

eri(self[, deriv, use_shell_pairs, ...])

Returns an ERI integral object

f12(self, cf[, deriv, use_shell_pairs])

Returns an F12 integral object

f12_double_commutator(self, cf[, deriv, ...])

Returns an F12 double commutator integral object

f12_squared(self, cf[, deriv, use_shell_pairs])

Returns an F12 squared integral object

f12g12(self, cf[, deriv, use_shell_pairs])

Returns an F12G12 integral object

overlap_3c(self)

Returns a OneBodyInt that computes the 3 center overlap integral

shells_iterator(self)

Returns an ERI iterator object, only coded for standard ERIs

so_angular_momentum(self[, deriv])

Returns a OneBodyInt that computes the SO angular momentum integral

so_dipole(self[, deriv])

Returns a OneBodyInt that computes the SO dipole integrals

so_kinetic(self[, deriv])

Returns a OneBodyInt that computes the SO kinetic integrals

so_multipoles(self, order[, deriv])

Returns a OneBodyInt that computes arbitrary-order SO multipole integrals

so_nabla(self[, deriv])

Returns a OneBodyInt that computes the SO nabla integral

so_overlap(self[, deriv])

Returns a OneBodyInt that computes the SO overlap integrals

so_potential(self[, deriv])

Returns a OneBodyInt that computes the SO nuclear attraction integral

so_quadrupole(self)

Returns a OneBodyInt that computes SO the quadrupole integral

so_traceless_quadrupole(self)

Returns a OneBodyInt that computes the traceless SO quadrupole integral

Methods Documentation

ao_angular_momentum(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO angular momentum integral

ao_dipole(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO dipole integrals

ao_kinetic(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO kinetic integrals

ao_multipoles(self: psi4.core.IntegralFactory, order: int, deriv: int = 0) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes arbitrary-order AO multipole integrals

ao_nabla(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO nabla integral

ao_overlap(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO overlap integrals

ao_potential(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the AO nuclear attraction integral

ao_quadrupole(self: psi4.core.IntegralFactory) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes AO the quadrupole integral

ao_traceless_quadrupole(self: psi4.core.IntegralFactory) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the traceless AO quadrupole integral

electric_field(self: psi4.core.IntegralFactory, arg0: int) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the electric field

electrostatic(self: psi4.core.IntegralFactory) psi4.core.OneBodyAOInt

Returns a OneBodyInt that computes the point electrostatic potential

erf_complement_eri(self: psi4.core.IntegralFactory, omega: float, deriv: int = 0, use_shell_pairs: bool = True, needs_exchange: bool = False) psi4.core.TwoBodyAOInt

Returns an erf complement ERI integral object (omega integral)

erf_eri(self: psi4.core.IntegralFactory, omega: float, deriv: int = 0, use_shell_pairs: bool = True, needs_exchange: bool = False) psi4.core.TwoBodyAOInt

Returns and erf ERI integral object (omega integral)

eri(self: psi4.core.IntegralFactory, deriv: int = 0, use_shell_pairs: bool = True, needs_exchange: bool = False) psi4.core.TwoBodyAOInt

Returns an ERI integral object

f12(self: psi4.core.IntegralFactory, cf: List[Tuple[float, float]], deriv: int = 0, use_shell_pairs: bool = True) psi4.core.TwoBodyAOInt

Returns an F12 integral object

f12_double_commutator(self: psi4.core.IntegralFactory, cf: List[Tuple[float, float]], deriv: int = 0, use_shell_pairs: bool = True) psi4.core.TwoBodyAOInt

Returns an F12 double commutator integral object

f12_squared(self: psi4.core.IntegralFactory, cf: List[Tuple[float, float]], deriv: int = 0, use_shell_pairs: bool = True) psi4.core.TwoBodyAOInt

Returns an F12 squared integral object

f12g12(self: psi4.core.IntegralFactory, cf: List[Tuple[float, float]], deriv: int = 0, use_shell_pairs: bool = True) psi4.core.TwoBodyAOInt

Returns an F12G12 integral object

overlap_3c(self: psi4.core.IntegralFactory) psi4.core.ThreeCenterOverlapInt

Returns a OneBodyInt that computes the 3 center overlap integral

shells_iterator(self: psi4.core.IntegralFactory) psi4.core.AOShellCombinationsIterator

Returns an ERI iterator object, only coded for standard ERIs

so_angular_momentum(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodySOInt

Returns a OneBodyInt that computes the SO angular momentum integral

so_dipole(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodySOInt

Returns a OneBodyInt that computes the SO dipole integrals

so_kinetic(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodySOInt

Returns a OneBodyInt that computes the SO kinetic integrals

so_multipoles(self: psi4.core.IntegralFactory, order: int, deriv: int = 0) psi4.core.OneBodySOInt

Returns a OneBodyInt that computes arbitrary-order SO multipole integrals

so_nabla(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodySOInt

Returns a OneBodyInt that computes the SO nabla integral

so_overlap(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodySOInt

Returns a OneBodyInt that computes the SO overlap integrals

so_potential(self: psi4.core.IntegralFactory, deriv: int = 0) psi4.core.OneBodySOInt

Returns a OneBodyInt that computes the SO nuclear attraction integral

so_quadrupole(self: psi4.core.IntegralFactory) psi4.core.OneBodySOInt

Returns a OneBodyInt that computes SO the quadrupole integral

so_traceless_quadrupole(self: psi4.core.IntegralFactory) psi4.core.OneBodySOInt

Returns a OneBodyInt that computes the traceless SO quadrupole integral