MintsHelper¶

class psi4.core.MintsHelper¶

Bases: pybind11_builtins.pybind11_object

Computes integrals

Methods Summary

`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_ecp`(args, *kwargs)	Overloaded function.
`ao_efp_multipole_potential`(self, origin, …)	Vector AO EFP multipole integrals
`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`(self, corr)	AO F12 double commutator integrals
`ao_f12_scaled`(args, *kwargs)	Overloaded function.
`ao_f12_squared`(args, *kwargs)	Overloaded function.
`ao_f12g12`(self, corr)	AO F12G12 integrals
`ao_kinetic`(args, *kwargs)	Overloaded function.
`ao_nabla`(self)	Vector AO nabla integrals
`ao_oei_deriv1`(self, arg0, arg1)	Gradient of AO basis OEI integrals: returns (3 * natoms) matrices
`ao_oei_deriv2`(self, arg0, arg1, arg2)	Hessian of AO basis OEI integrals: returns (3 * natoms)^2 matrices
`ao_overlap`(args, *kwargs)	Overloaded function.
`ao_potential`(args, *kwargs)	Overloaded function.
`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, arg0, arg1)	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
`electric_field`(self, origin, 0.0, 0.0], deriv)	Vector electric field integrals
`factory`(self)	Returns the Matrix factory being used
`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_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, arg0, arg1, arg2, arg3)	Gradient of MO basis OEI integrals: returns (3 * natoms) matrices
`mo_oei_deriv2`(self, arg0, arg1, arg2, arg3, arg4)	Hessian of MO basis OEI integrals: returns (3 * natoms)^2 matrices
`mo_spin_eri`(self, C1, C2)	Symmetric MO Spin ERI Integrals
`mo_tei_deriv1`(self, arg0, arg1, arg2, arg3, arg4)	Gradient of MO basis TEI integrals: returns (3 * natoms) matrices
`mo_tei_deriv2`(self, arg0, arg1, arg2, arg3, …)	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
`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_print`(self, arg0)	Sets the print level
`set_rel_basisset`(self, rel_basis)	Sets the relativistic basis set
`so_angular_momentum`(self)	Vector SO angular momentum integrals
`so_dipole`(self)	Vector SO dipole integrals
`so_dkh`(self, arg0)	SO dkh integrals
`so_ecp`(self)	SO basis effective core potential integrals.
`so_kinetic`(self)	SO basis kinetic integrals
`so_nabla`(self)	Vector SO nabla integrals
`so_overlap`(self)	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_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: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet) -> psi4.core.Matrix

3 Center overalp 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_ecp(*args, **kwargs)¶

Overloaded function.

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

AO basis effective core potential integrals.

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

AO basis effective core potential integrals.

ao_efp_multipole_potential(self: psi4.core.MintsHelper, origin: List[float]=[0.0, 0.0, 0.0], deriv: int=0) → List[psi4.core.Matrix]¶: Vector AO EFP multipole integrals

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: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::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: psi::CorrelationFactor) -> psi4.core.Matrix

AO F12 integrals

ao_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 integrals

ao_f12_double_commutator(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) → psi4.core.Matrix¶: AO F12 double commutator integrals

ao_f12_scaled(*args, **kwargs)¶

Overloaded function.

ao_f12_scaled(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) -> psi4.core.Matrix

AO F12 intgerals

ao_f12_scaled(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 intgerals

ao_f12_squared(*args, **kwargs)¶

Overloaded function.

ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) -> psi4.core.Matrix

AO F12 squared integrals

ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 squared integrals

ao_f12g12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) → 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: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

AO mixed basis kinetic integrals

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

ao_oei_deriv1(self: psi4.core.MintsHelper, arg0: str, arg1: int) → List[psi4.core.Matrix]¶: Gradient of AO basis OEI integrals: returns (3 * natoms) matrices

ao_oei_deriv2(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: 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: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

AO mixed basis overlap integrals

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: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

AO mixed basis potential integrals

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, arg0: int, arg1: 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) → psi::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

electric_field(self: psi4.core.MintsHelper, origin: List[float]=[0.0, 0.0, 0.0], deriv: int=0) → List[psi4.core.Matrix]¶: Vector electric field integrals

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

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_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

mo_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, 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: psi::CorrelationFactor, 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: psi::CorrelationFactor, 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: psi::CorrelationFactor, 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, arg0: str, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix) → List[psi4.core.Matrix]¶: Gradient of MO basis OEI integrals: returns (3 * natoms) matrices

mo_oei_deriv2(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: int, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → List[psi4.core.Matrix]¶: Hessian of MO basis OEI integrals: returns (3 * natoms)^2 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, arg0: int, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → List[psi4.core.Matrix]¶: Gradient of MO basis TEI integrals: returns (3 * natoms) matrices

mo_tei_deriv2(self: psi4.core.MintsHelper, arg0: int, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix, arg5: 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

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) → psi::PetiteList¶: Returns petite list, which transforms AO basis functions to SO’s

petite_list1(self: psi4.core.MintsHelper, include_pure_transform: bool) → psi::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_print(self: psi4.core.MintsHelper, arg0: int) → None¶: Sets the print level

set_rel_basisset(self: psi4.core.MintsHelper, rel_basis: psi::BasisSet) → None¶: Sets the relativistic basis set

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_ecp(self: psi4.core.MintsHelper) → psi4.core.Matrix¶: SO basis effective core potential integrals.

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

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: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet) -> psi4.core.Matrix

3 Center overalp 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_ecp(*args, **kwargs)

Overloaded function.

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

AO basis effective core potential integrals.

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

AO basis effective core potential integrals.

ao_efp_multipole_potential(self: psi4.core.MintsHelper, origin: List[float]=[0.0, 0.0, 0.0], deriv: int=0) → List[psi4.core.Matrix]: Vector AO EFP multipole integrals

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: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::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: psi::CorrelationFactor) -> psi4.core.Matrix

AO F12 integrals

ao_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 integrals

ao_f12_double_commutator(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) → psi4.core.Matrix: AO F12 double commutator integrals

ao_f12_scaled(*args, **kwargs)

Overloaded function.

ao_f12_scaled(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) -> psi4.core.Matrix

AO F12 intgerals

ao_f12_scaled(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 intgerals

ao_f12_squared(*args, **kwargs)

Overloaded function.

ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) -> psi4.core.Matrix

AO F12 squared integrals

ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::BasisSet) -> psi4.core.Matrix

AO F12 squared integrals

ao_f12g12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) → 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: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

AO mixed basis kinetic integrals

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

ao_oei_deriv1(self: psi4.core.MintsHelper, arg0: str, arg1: int) → List[psi4.core.Matrix]: Gradient of AO basis OEI integrals: returns (3 * natoms) matrices

ao_oei_deriv2(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: 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: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

AO mixed basis overlap integrals

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: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

AO mixed basis potential integrals

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, arg0: int, arg1: 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) → psi::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

electric_field(self: psi4.core.MintsHelper, origin: List[float]=[0.0, 0.0, 0.0], deriv: int=0) → List[psi4.core.Matrix]: Vector electric field integrals

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

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_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

mo_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, 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: psi::CorrelationFactor, 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: psi::CorrelationFactor, 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: psi::CorrelationFactor, 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, arg0: str, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix) → List[psi4.core.Matrix]: Gradient of MO basis OEI integrals: returns (3 * natoms) matrices

mo_oei_deriv2(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: int, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → List[psi4.core.Matrix]: Hessian of MO basis OEI integrals: returns (3 * natoms)^2 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, arg0: int, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → List[psi4.core.Matrix]: Gradient of MO basis TEI integrals: returns (3 * natoms) matrices

mo_tei_deriv2(self: psi4.core.MintsHelper, arg0: int, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix, arg5: 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

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) → psi::PetiteList: Returns petite list, which transforms AO basis functions to SO’s

petite_list1(self: psi4.core.MintsHelper, include_pure_transform: bool) → psi::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_print(self: psi4.core.MintsHelper, arg0: int) → None: Sets the print level

set_rel_basisset(self: psi4.core.MintsHelper, rel_basis: psi::BasisSet) → None: Sets the relativistic basis set

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_ecp(self: psi4.core.MintsHelper) → psi4.core.Matrix: SO basis effective core potential integrals.

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