# 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. 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[, 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_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 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 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 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[, 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 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)

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

3 Center overlap integrals

1. 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)

AO dkh integrals

ao_ecp(*args, **kwargs)

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

AO basis effective core potential integrals.

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

AO basis effective core potential 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)

AO ERF integrals

ao_eri(*args, **kwargs)

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

AO ERI integrals

1. 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)

AO ERI Shell

ao_f12(*args, **kwargs)

1. ao_f12(self: psi4.core.MintsHelper, corr: List[Tuple[float, float]]) -> psi4.core.Matrix

AO F12 integrals

1. 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)

1. ao_f12_double_commutator(self: psi4.core.MintsHelper, corr: List[Tuple[float, float]]) -> psi4.core.Matrix

AO F12 double commutator integrals

1. 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)

1. ao_f12_squared(self: psi4.core.MintsHelper, corr: List[Tuple[float, float]]) -> psi4.core.Matrix

AO F12 squared integrals

1. 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)

1. ao_f12g12(self: psi4.core.MintsHelper, corr: List[Tuple[float, float]]) -> psi4.core.Matrix

AO F12G12 integrals

1. 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)

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

AO basis kinetic integrals

1. 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)

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

AO basis overlap integrals

1. 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)

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

AO potential integrals

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

AO mixed basis potential integrals

ao_pvp(self: psi4.core.MintsHelper)

AO pvp 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

basisset(self: psi4.core.MintsHelper)

Returns the basis set being used

cdsalcs(self: psi4.core.MintsHelper, arg0: int, arg1: bool, arg2: bool)

Returns a CdSalcList object

First nuclear derivative T + V + Perturb integrals

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)

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)

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)

Returns the Matrix factory being used

induction_operator(self: psi4.core.MintsHelper, arg0: psi4.core.Matrix, arg1: 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)

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

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)

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)

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)

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)

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)

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)

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)

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)

N^5 ao to mo transfrom, in memory

multipole_grad(self: psi4.core.MintsHelper, D: psi4.core.Matrix, order: int, origin: List[float])

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

First nuclear derivative overlap integrals

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

First nuclear derivative perturb integrals

1. 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)

Returns petite list, which transforms AO basis functions to SO’s

petite_list1(self: psi4.core.MintsHelper, include_pure_transform: bool)

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

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)

SO dkh integrals

so_ecp(self: psi4.core.MintsHelper)

SO basis effective core potential integrals.

so_kinetic(self: psi4.core.MintsHelper, include_perturbations: bool = True)

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)

SO basis overlap integrals

so_potential(self: psi4.core.MintsHelper, include_perturbations: bool = True)

SO basis potential integrals