MintsHelper

class psi4.core.MintsHelper

Bases: pybind11_builtins.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_ecp(*args, **kwargs)

Overloaded function.

ao_efp_multipole_potential(self, origin, …)

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(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_metric_deriv1(self, atom, aux_name)

Gradient of AO basis metric integrals: returns 3 matrices

ao_multipole_potential(self, origin, 0.0, …)

Vector AO multipole potential 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

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, 0.0, 0.0], deriv)

Vector electric field integrals

electric_field_value(self, arg0, arg1)

Electric field expectation value at given sites

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

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_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

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.

  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) → psi4.core.Matrix

AO dkh integrals

ao_ecp(*args, **kwargs)

Overloaded function.

  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] = [0.0, 0.0, 0.0], 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.

  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) → psi4.core.Matrix

AO ERI Shell

ao_f12(*args, **kwargs)

Overloaded function.

  1. ao_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) -> psi4.core.Matrix

AO F12 integrals

  1. ao_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, 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(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) → psi4.core.Matrix

AO F12 double commutator integrals

ao_f12_scaled(*args, **kwargs)

Overloaded function.

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

AO F12 intgerals

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

AO F12 intgerals

ao_f12_squared(*args, **kwargs)

Overloaded function.

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

AO F12 squared integrals

  1. ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, 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(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor) → psi4.core.Matrix

AO F12G12 integrals

ao_kinetic(*args, **kwargs)

Overloaded function.

  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, origin: List[float] = [0.0, 0.0, 0.0], max_k: int = 0, deriv: int = 0) → List[psi4.core.Matrix]

Vector AO multipole potential 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.

  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)

Overloaded function.

  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) → 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] = [0.0, 0.0, 0.0], 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

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: 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, 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

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.

  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) → 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_ecp(self: psi4.core.MintsHelper) → psi4.core.Matrix

SO basis effective core potential 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