MintsHelper¶

class psi4.core.MintsHelper¶

Bases: pybind11_object

Computes integrals

Methods Summary

`ao_3center_deriv1`(self, atom, aux_name)	Gradient of AO basis 3-center, density-fitted integrals: returns 3 matrices
`ao_3coverlap`(args, *kwargs)	Overloaded function.
`ao_angular_momentum`(self)	Vector AO angular momentum integrals
`ao_dipole`(self)	Vector AO dipole integrals
`ao_dkh`(self, arg0)	AO dkh integrals
`ao_efp_multipole_potential`(self, origin[, deriv])	Vector AO EFP multipole integrals
`ao_elec_dip_deriv1`(self, atom)	Gradient of AO basis electric dipole integrals: returns (3 * natoms) matrices
`ao_erf_eri`(self, omega[, factory])	AO ERF integrals
`ao_eri`(args, *kwargs)	Overloaded function.
`ao_eri_shell`(self, M, N, P, Q)	AO ERI Shell
`ao_f12`(args, *kwargs)	Overloaded function.
`ao_f12_double_commutator`(args, *kwargs)	Overloaded function.
`ao_f12_squared`(args, *kwargs)	Overloaded function.
`ao_f12g12`(args, *kwargs)	Overloaded function.
`ao_kinetic`(args, *kwargs)	Overloaded function.
`ao_metric_deriv1`(self, atom, aux_name)	Gradient of AO basis metric integrals: returns 3 matrices
`ao_multipole_potential`(self, order, origin)	Vector AO multipole potential integrals
`ao_multipoles`(self, order, origin)	Vector AO multipole integrals
`ao_nabla`(self)	Vector AO nabla integrals
`ao_oei_deriv1`(self, oei_type, atom)	Gradient of AO basis OEI integrals: returns (3 * natoms) matrices
`ao_oei_deriv2`(self, oei_type, atom1, atom2)	Hessian of AO basis OEI integrals: returns (3 * natoms)^2 matrices
`ao_overlap`(args, *kwargs)	Overloaded function.
`ao_overlap_half_deriv1`(self, side, atom)	Half-derivative of AO basis overlap integrals: returns (3 * natoms) matrices
`ao_potential`(args, *kwargs)	Overloaded function.
`ao_potential_erf`(self[, origin, omega, deriv])	AO Erf-attenuated Coulomb potential on a given point
`ao_potential_erf_complement`(self[, origin, ...])	AO Erfc-attenuated Coulomb potential on a given point
`ao_pvp`(self)	AO pvp integrals
`ao_quadrupole`(self)	Vector AO quadrupole integrals
`ao_tei_deriv1`(self, atom[, omega, factory])	Gradient of AO basis TEI integrals: returns (3 * natoms) matrices
`ao_tei_deriv2`(self, atom1, atom2)	Hessian of AO basis TEI integrals: returns (3 * natoms)^2 matrices
`ao_traceless_quadrupole`(self)	Vector AO traceless quadrupole integrals
`basisset`(self)	Returns the basis set being used
`cdsalcs`(self, arg0, arg1, arg2)	Returns a CdSalcList object
`core_hamiltonian_grad`(self, arg0)	First nuclear derivative T + V + Perturb integrals
`dipole_grad`(self, arg0)	First nuclear derivative dipole integrals
`electric_field`(self, origin[, deriv])	Vector electric field integrals
`electric_field_value`(self, arg0, arg1)	Electric field expectation value at given sites
`electrostatic_potential_value`(self, charges, ...)	Electrostatic potential values at given sites with associated charge, specified as an (n_sites, 4) matrix.
`f12_cgtg`(self[, exponent])	F12 Fitted Slater Correlation Factor
`factory`(self)	Returns the Matrix factory being used
`induction_operator`(self, arg0, arg1)	Induction operator, formed by contracting electric field integrals with dipole moments at given coordinates (needed for EFP and PE)
`integral`(self)	Integral factory being used
`integrals`(self)	Molecular integrals
`integrals_erf`(self[, w])	ERF integrals
`integrals_erfc`(self[, w])	ERFC integrals
`kinetic_grad`(self, arg0)	First nuclear derivative kinetic integrals
`mo_elec_dip_deriv1`(self, atom, C1, C2)	Gradient of MO basis electric dipole integrals: returns (3 * natoms) matrices
`mo_erf_eri`(self, omega, C1, C2, C3, C4)	MO ERFC Omega Integrals
`mo_eri`(self, C1, C2, C3, C4)	MO ERI Integrals.
`mo_f12`(self, corr, C1, C2, C3, C4)	MO F12 Integrals
`mo_f12_double_commutator`(self, corr, C1, C2, ...)	MO F12 double commutator integrals
`mo_f12_squared`(self, corr, C1, C2, C3, C4)	MO F12 squared integrals
`mo_f12g12`(self, corr, C1, C2, C3, C4)	MO F12G12 integrals
`mo_oei_deriv1`(self, oei_type, atom, C1, C2)	Gradient of MO basis OEI integrals: returns (3 * natoms) matrices
`mo_oei_deriv2`(self, oei_type, atom1, atom2, ...)	Hessian of MO basis OEI integrals: returns (3 * natoms)^2 matrices
`mo_overlap_half_deriv1`(self, side, atom, C1, C2)	Half-derivative of MO basis overlap integrals: returns (3 * natoms) matrices
`mo_spin_eri`(self, C1, C2)	Symmetric MO Spin ERI Integrals
`mo_tei_deriv1`(self, atom, C1, C2, C3, C4)	Gradient of MO basis TEI integrals: returns (3 * natoms) matrices
`mo_tei_deriv2`(self, atom1, atom2, C1, C2, C3, C4)	Hessian of MO basis TEI integrals: returns (3 * natoms)^2 matrices
`mo_transform`(self, Iso, C1, C2, C3, C4)	N^5 ao to mo transfrom, in memory
`multipole_grad`(self, D, order, origin)	First nuclear derivative multipole integrals
`nbf`(self)	Returns the number of basis functions
`one_electron_integrals`(self)	Standard one-electron integrals
`overlap_grad`(self, arg0)	First nuclear derivative overlap integrals
`perturb_grad`(args, *kwargs)	Overloaded function.
`petite_list`(self)	Returns petite list, which transforms AO basis functions to SO's
`petite_list1`(self, include_pure_transform)	Returns petite list which transforms AO basis functions to SO's, setting argument to true is for Cartesian basis, false is for Spherical Harmonic basis
`play`(self)	play function
`potential_grad`(self, arg0)	First nuclear derivative potential integrals
`set_basisset`(self, label, basis)	Sets a basis set
`set_print`(self, arg0)	Sets the print level
`so_angular_momentum`(self)	Vector SO angular momentum integrals
`so_dipole`(self)	Vector SO dipole integrals
`so_dkh`(self, arg0)	SO dkh integrals
`so_kinetic`(self[, include_perturbations])	SO basis kinetic integrals
`so_nabla`(self)	Vector SO nabla integrals
`so_overlap`(self[, include_perturbations])	SO basis overlap integrals
`so_potential`(self[, include_perturbations])	SO basis potential integrals
`so_quadrupole`(self)	Vector SO quadrupole integrals
`so_traceless_quadrupole`(self)	Vector SO traceless quadrupole integrals
`sobasisset`(self)	Returns the SO basis set being used

Methods Documentation

ao_3center_deriv1(self: psi4.core.MintsHelper, atom: int, aux_name: str) → list[psi4.core.Matrix]¶: Gradient of AO basis 3-center, density-fitted integrals: returns 3 matrices

ao_3coverlap(*args, **kwargs)¶

Overloaded function.

ao_3coverlap(self: psi4.core.MintsHelper) -> psi4.core.Matrix

3 Center overlap integrals

ao_3coverlap(self: psi4.core.MintsHelper, bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet) -> psi4.core.Matrix

3 Center overlap integrals

ao_angular_momentum(self: psi4.core.MintsHelper) → list[psi4.core.Matrix]¶: Vector AO angular momentum integrals

ao_dipole(self: psi4.core.MintsHelper) → list[psi4.core.Matrix]¶: Vector AO dipole integrals

ao_dkh(self: psi4.core.MintsHelper, arg0: int) → psi4.core.Matrix¶: AO dkh integrals

ao_efp_multipole_potential(self: psi4.core.MintsHelper, origin: list[float], deriv: int = 0) → list[psi4.core.Matrix]¶: Vector AO EFP multipole integrals

ao_elec_dip_deriv1(self: psi4.core.MintsHelper, atom: int) → list[psi4.core.Matrix]¶: Gradient of AO basis electric dipole integrals: returns (3 * natoms) matrices

ao_erf_eri(self: psi4.core.MintsHelper, omega: float, factory: psi4.core.IntegralFactory = None) → psi4.core.Matrix¶: AO ERF integrals

ao_eri(*args, **kwargs)¶

Overloaded function.

ao_eri(self: psi4.core.MintsHelper, factory: psi4.core.IntegralFactory = None) -> psi4.core.Matrix

AO ERI integrals

ao_eri(self: psi4.core.MintsHelper, bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet, bs4: psi4.core.BasisSet) -> psi4.core.Matrix

AO ERI integrals

ao_eri_shell(self: psi4.core.MintsHelper, M: int, N: int, P: int, Q: int) → psi4.core.Matrix¶: AO ERI Shell

ao_f12(*args, **kwargs)¶

Overloaded function.

ao_f12(self: psi4.core.MintsHelper, corr: list[tuple[float, float]]) -> psi4.core.Matrix

AO F12 integrals

ao_f12(self: psi4.core.MintsHelper, corr: list[tuple[float, float]], bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet, bs4: psi4.core.BasisSet) -> psi4.core.Matrix

AO F12 integrals

ao_f12_double_commutator(*args, **kwargs)¶

Overloaded function.

ao_f12_double_commutator(self: psi4.core.MintsHelper, corr: list[tuple[float, float]]) -> psi4.core.Matrix

AO F12 double commutator integrals

ao_f12_double_commutator(self: psi4.core.MintsHelper, corr: list[tuple[float, float]], bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet, bs4: psi4.core.BasisSet) -> psi4.core.Matrix

AO F12 double commutator integrals

ao_f12_squared(*args, **kwargs)¶

Overloaded function.

ao_f12_squared(self: psi4.core.MintsHelper, corr: list[tuple[float, float]]) -> psi4.core.Matrix

AO F12 squared integrals

ao_f12_squared(self: psi4.core.MintsHelper, corr: list[tuple[float, float]], bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet, bs4: psi4.core.BasisSet) -> psi4.core.Matrix

AO F12 squared integrals

ao_f12g12(*args, **kwargs)¶

Overloaded function.

ao_f12g12(self: psi4.core.MintsHelper, corr: list[tuple[float, float]]) -> psi4.core.Matrix

AO F12G12 integrals

ao_f12g12(self: psi4.core.MintsHelper, corr: list[tuple[float, float]], bs1: psi4.core.BasisSet, bs2: psi4.core.BasisSet, bs3: psi4.core.BasisSet, bs4: psi4.core.BasisSet) -> psi4.core.Matrix

AO F12G12 integrals

ao_kinetic(*args, **kwargs)¶

Overloaded function.

ao_kinetic(self: psi4.core.MintsHelper) -> psi4.core.Matrix

AO basis kinetic integrals

ao_kinetic(self: psi4.core.MintsHelper, arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.Matrix

AO mixed basis kinetic integrals

ao_metric_deriv1(self: psi4.core.MintsHelper, atom: int, aux_name: str) → list[psi4.core.Matrix]¶: Gradient of AO basis metric integrals: returns 3 matrices

ao_multipole_potential(self: psi4.core.MintsHelper, order: int, origin: list[float], deriv: int = 0) → list[psi4.core.Matrix]¶: Vector AO multipole potential integrals

ao_multipoles(self: psi4.core.MintsHelper, order: int, origin: list[float]) → list[psi4.core.Matrix]¶: Vector AO multipole integrals

ao_nabla(self: psi4.core.MintsHelper) → list[psi4.core.Matrix]¶: Vector AO nabla integrals

ao_oei_deriv1(self: psi4.core.MintsHelper, oei_type: str, atom: int) → list[psi4.core.Matrix]¶: Gradient of AO basis OEI integrals: returns (3 * natoms) matrices

ao_oei_deriv2(self: psi4.core.MintsHelper, oei_type: str, atom1: int, atom2: int) → list[psi4.core.Matrix]¶: Hessian of AO basis OEI integrals: returns (3 * natoms)^2 matrices

ao_overlap(*args, **kwargs)¶

Overloaded function.

ao_overlap(self: psi4.core.MintsHelper) -> psi4.core.Matrix

AO basis overlap integrals

ao_overlap(self: psi4.core.MintsHelper, arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.Matrix

AO mixed basis overlap integrals

ao_overlap_half_deriv1(self: psi4.core.MintsHelper, side: str, atom: int) → list[psi4.core.Matrix]¶: Half-derivative of AO basis overlap integrals: returns (3 * natoms) matrices

ao_potential(*args, **kwargs)¶

Overloaded function.

ao_potential(self: psi4.core.MintsHelper) -> psi4.core.Matrix

AO potential integrals

ao_potential(self: psi4.core.MintsHelper, arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.Matrix

AO mixed basis potential integrals

ao_potential_erf(self: psi4.core.MintsHelper, origin: list[float] = [0.0, 0.0, 0.0], omega: float = 0.0, deriv: int = 0) → psi4.core.Matrix¶: AO Erf-attenuated Coulomb potential on a given point

ao_potential_erf_complement(self: psi4.core.MintsHelper, origin: list[float] = [0.0, 0.0, 0.0], omega: float = 0.0, deriv: int = 0) → psi4.core.Matrix¶: AO Erfc-attenuated Coulomb potential on a given point

ao_pvp(self: psi4.core.MintsHelper) → psi4.core.Matrix¶: AO pvp integrals

ao_quadrupole(self: psi4.core.MintsHelper) → list[psi4.core.Matrix]¶: Vector AO quadrupole integrals

ao_tei_deriv1(self: psi4.core.MintsHelper, atom: int, omega: float = 0.0, factory: psi4.core.IntegralFactory = None) → list[psi4.core.Matrix]¶: Gradient of AO basis TEI integrals: returns (3 * natoms) matrices

ao_tei_deriv2(self: psi4.core.MintsHelper, atom1: int, atom2: int) → list[psi4.core.Matrix]¶: Hessian of AO basis TEI integrals: returns (3 * natoms)^2 matrices

ao_traceless_quadrupole(self: psi4.core.MintsHelper) → list[psi4.core.Matrix]¶: Vector AO traceless quadrupole integrals

basisset(self: psi4.core.MintsHelper) → psi4.core.BasisSet¶: Returns the basis set being used

cdsalcs(self: psi4.core.MintsHelper, arg0: int, arg1: bool, arg2: bool) → psi4.core.CdSalcList¶: Returns a CdSalcList object

core_hamiltonian_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) → psi4.core.Matrix¶: First nuclear derivative T + V + Perturb integrals

dipole_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) → psi4.core.Matrix¶: First nuclear derivative dipole integrals

electric_field(self: psi4.core.MintsHelper, origin: list[float], deriv: int = 0) → list[psi4.core.Matrix]¶: Vector electric field integrals

electric_field_value(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix¶: Electric field expectation value at given sites

electrostatic_potential_value(self: psi4.core.MintsHelper, charges: psi4.core.Vector, coords: psi4.core.Matrix, D: psi4.core.Matrix) → psi4.core.Vector¶: Electrostatic potential values at given sites with associated charge, specified as an (n_sites, 4) matrix.

f12_cgtg(self: psi4.core.MintsHelper, exponent: float = 1.0) → list[tuple[float, float]]¶: F12 Fitted Slater Correlation Factor

factory(self: psi4.core.MintsHelper) → psi4.core.MatrixFactory¶: Returns the Matrix factory being used

induction_operator(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix¶: Induction operator, formed by contracting electric field integrals with dipole moments at given coordinates (needed for EFP and PE)

integral(self: psi4.core.MintsHelper) → psi4.core.IntegralFactory¶: Integral factory being used

integrals(self: psi4.core.MintsHelper) → None¶: Molecular integrals

integrals_erf(self: psi4.core.MintsHelper, w: float = -1.0) → None¶: ERF integrals

integrals_erfc(self: psi4.core.MintsHelper, w: float = -1.0) → None¶: ERFC integrals

kinetic_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) → psi4.core.Matrix¶: First nuclear derivative kinetic integrals

mo_elec_dip_deriv1(self: psi4.core.MintsHelper, atom: int, C1: psi4.core.Matrix, C2: psi4.core.Matrix) → list[psi4.core.Matrix]¶: Gradient of MO basis electric dipole integrals: returns (3 * natoms) matrices

mo_erf_eri(self: psi4.core.MintsHelper, omega: float, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix¶: MO ERFC Omega Integrals

mo_eri(self: psi4.core.MintsHelper, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix¶: MO ERI Integrals. Pass appropriate MO coefficients in the AO basis.

mo_f12(self: psi4.core.MintsHelper, corr: list[tuple[float, float]], C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix¶: MO F12 Integrals

mo_f12_double_commutator(self: psi4.core.MintsHelper, corr: list[tuple[float, float]], C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix¶: MO F12 double commutator integrals

mo_f12_squared(self: psi4.core.MintsHelper, corr: list[tuple[float, float]], C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix¶: MO F12 squared integrals

mo_f12g12(self: psi4.core.MintsHelper, corr: list[tuple[float, float]], C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix¶: MO F12G12 integrals

mo_oei_deriv1(self: psi4.core.MintsHelper, oei_type: str, atom: int, C1: psi4.core.Matrix, C2: psi4.core.Matrix) → list[psi4.core.Matrix]¶: Gradient of MO basis OEI integrals: returns (3 * natoms) matrices

mo_oei_deriv2(self: psi4.core.MintsHelper, oei_type: str, atom1: int, atom2: int, C1: psi4.core.Matrix, C2: psi4.core.Matrix) → list[psi4.core.Matrix]¶: Hessian of MO basis OEI integrals: returns (3 * natoms)^2 matrices

mo_overlap_half_deriv1(self: psi4.core.MintsHelper, side: str, atom: int, C1: psi4.core.Matrix, C2: psi4.core.Matrix) → list[psi4.core.Matrix]¶: Half-derivative of MO basis overlap integrals: returns (3 * natoms) matrices

mo_spin_eri(self: psi4.core.MintsHelper, C1: psi4.core.Matrix, C2: psi4.core.Matrix) → psi4.core.Matrix¶: Symmetric MO Spin ERI Integrals

mo_tei_deriv1(self: psi4.core.MintsHelper, atom: int, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → list[psi4.core.Matrix]¶: Gradient of MO basis TEI integrals: returns (3 * natoms) matrices

mo_tei_deriv2(self: psi4.core.MintsHelper, atom1: int, atom2: int, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → list[psi4.core.Matrix]¶: Hessian of MO basis TEI integrals: returns (3 * natoms)^2 matrices

mo_transform(self: psi4.core.MintsHelper, Iso: psi4.core.Matrix, C1: psi4.core.Matrix, C2: psi4.core.Matrix, C3: psi4.core.Matrix, C4: psi4.core.Matrix) → psi4.core.Matrix¶: N^5 ao to mo transfrom, in memory

multipole_grad(self: psi4.core.MintsHelper, D: psi4.core.Matrix, order: int, origin: list[float]) → psi4.core.Matrix¶: First nuclear derivative multipole integrals

nbf(self: psi4.core.MintsHelper) → int¶: Returns the number of basis functions

one_electron_integrals(self: psi4.core.MintsHelper) → None¶: Standard one-electron integrals

overlap_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) → psi4.core.Matrix¶: First nuclear derivative overlap integrals

perturb_grad(*args, **kwargs)¶

Overloaded function.

perturb_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) -> psi4.core.Matrix

First nuclear derivative perturb integrals

perturb_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: float, arg2: float, arg3: float) -> psi4.core.Matrix

First nuclear derivative perturb integrals

petite_list(self: psi4.core.MintsHelper) → psi4.core.PetiteList¶: Returns petite list, which transforms AO basis functions to SO’s

petite_list1(self: psi4.core.MintsHelper, include_pure_transform: bool) → psi4.core.PetiteList¶: Returns petite list which transforms AO basis functions to SO’s, setting argument to true is for Cartesian basis, false is for Spherical Harmonic basis

play(self: psi4.core.MintsHelper) → None¶: play function

potential_grad(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix) → psi4.core.Matrix¶: First nuclear derivative potential integrals

set_basisset(self: psi4.core.MintsHelper, label: str, basis: psi4.core.BasisSet) → None¶: Sets a basis set

set_print(self: psi4.core.MintsHelper, arg0: int) → None¶: Sets the print level

so_angular_momentum(self: psi4.core.MintsHelper) → list[psi4.core.Matrix]¶: Vector SO angular momentum integrals

so_dipole(self: psi4.core.MintsHelper) → list[psi4.core.Matrix]¶: Vector SO dipole integrals

so_dkh(self: psi4.core.MintsHelper, arg0: int) → psi4.core.Matrix¶: SO dkh integrals

so_kinetic(self: psi4.core.MintsHelper, include_perturbations: bool = True) → psi4.core.Matrix¶: SO basis kinetic integrals

so_nabla(self: psi4.core.MintsHelper) → list[psi4.core.Matrix]¶: Vector SO nabla integrals

so_overlap(self: psi4.core.MintsHelper, include_perturbations: bool = True) → psi4.core.Matrix¶: SO basis overlap integrals

so_potential(self: psi4.core.MintsHelper, include_perturbations: bool = True) → psi4.core.Matrix¶: SO basis potential integrals

so_quadrupole(self: psi4.core.MintsHelper) → list[psi4.core.Matrix]¶: Vector SO quadrupole integrals

so_traceless_quadrupole(self: psi4.core.MintsHelper) → list[psi4.core.Matrix]¶: Vector SO traceless quadrupole integrals

sobasisset(self: psi4.core.MintsHelper) → psi4.core.SOBasisSet¶: Returns the SO basis set being used