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_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
(self, corr)AO F12 double commutator integrals
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, 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
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_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.
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_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: 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) 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(self: psi4.core.MintsHelper, corr: List[Tuple[float, float]]) 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(self: psi4.core.MintsHelper, corr: List[Tuple[float, float]]) 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_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_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