IntegralFactory

class psi4.core.IntegralFactory

Bases: pybind11_builtins.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