CUHF

class psi4.core.CUHF

Bases: psi4.core.HF

docstring

Methods Summary

c1_deep_copy(self, basis)

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

Methods Documentation

c1_deep_copy(self: psi4.core.CUHF, basis: psi4.core.BasisSet) → psi4.core.CUHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

Ca(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Orbitals.

Ca_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Alpha Orbital subset.

Cb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Orbitals.

Cb_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Matrix

Returns the requested Beta Orbital subset.

Da(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Density Matrix.

Da_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Alpha Density subset.

Db(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Density Matrix.

Db_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Returns the requested Beta Density subset.

Fa(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Alpha Fock Matrix.

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Beta Fock Matrix.

H(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

S(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the One-electron Overlap Matrix.

V_potential(self: psi4.core.HF) → psi4.core.VBase

Returns the internal DFT V object.

Va(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix

Returns the Alpha Kohn-Shame Potential Matrix.

X(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Lagrangian Matrix.

alpha_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

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aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Atomic Orbital to Symmetry Orbital transformer.

arrays(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]

Returns the map of all internal arrays.

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the set atomic point charges.

basis_projection(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Dimension, arg2: psi4.core.BasisSet, arg3: psi4.core.BasisSet) → psi4.core.Matrix

Projects a orbital matrix from one basis to another.

basisset(self: psi4.core.Wavefunction) → psi4.core.BasisSet

Returns the current orbital basis.

beta_orbital_space(self: psi4.core.Wavefunction, arg0: str, arg1: str, arg2: str) → psi4.core.OrbitalSpace

docstring

static build(mol, basis=None)

c1_deep_copy(self: psi4.core.CUHF, basis: psi4.core.BasisSet) → psi4.core.CUHF

Returns a new wavefunction with internal data converted to C_1 symmetry, using pre-c1-constructed BasisSet basis

compute_energy(self: psi4.core.Wavefunction) → float

Computes the energy of the Wavefunction.

compute_gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the gradient of the Wavefunction

compute_hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Computes the Hessian of the Wavefunction.

cphf_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

CPHF Hessian-vector prodcuts (4 * J - K - K.T).

cphf_converged(self: psi4.core.HF) → bool

Adds occupied guess alpha orbitals.

cphf_solve(self: psi4.core.HF, x_vec: List[psi4.core.Matrix], conv_tol: float, max_iter: int, print_lvl: int=2) → List[psi4.core.Matrix]

Solves the CPHF equations for a given set of x vectors.

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Deep copies the internal data.

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of doubly occupied orbitals per irrep.

energy(self: psi4.core.Wavefunction) → float

Returns the Wavefunctions energy.

epsilon_a(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Alpha Eigenvalues.

epsilon_a_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Alpha Eigenvalues subset.

epsilon_b(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the Beta Eigenvalues.

epsilon_b_subset(self: psi4.core.Wavefunction, arg0: str, arg1: str) → psi4.core.Vector

Returns the requested Beta Eigenvalues subset.

esp_at_nuclei(self: psi4.core.Wavefunction) → psi4.core.Vector

returns electrostatic potentials at nuclei

finalize_E(self: psi4.core.HF) → float

Computes the final SCF energy.

force_doccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of doubly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

force_soccpi(self: psi4.core.Wavefunction, arg0: psi4.core.Dimension) → None

Specialized expert use only. Sets the number of singly occupied oribtals per irrep. Note that this results in inconsistent Wavefunction objects for SCF, so caution is advised.

form_C(self: psi4.core.HF) → None

Forms the Orbital Matrices from the current Fock Matrices.

form_D(self: psi4.core.HF) → None

Forms the Density Matrices from the current Orbitals Matrices

form_F(self: psi4.core.HF) → None

Forms the F matrix.

form_G(self: psi4.core.HF) → None

Forms the G matrix.

form_V(self: psi4.core.HF) → None

Form the Kohn-Sham Potential Matrices from the current Density Matrices

frequencies(self: psi4.core.Wavefunction) → psi4.core.Vector

Returns the frequencies of the Hessian.

frzcpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen core orbitals per irrep.

frzvpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of frozen virtual orbitals per irrep.

functional(self: psi4.core.HF) → psi4.core.SuperFunctional

Returns the internal DFT Superfunctional.

get_array(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix

Sets the requested internal array.

get_basisset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.BasisSet

Returns the requested auxiliary basis.

get_dipole_field_strength(self: psi4.core.Wavefunction) → List[float[3]]

Returns a vector of length 3, containing the x,y, and z dipole field strengths.

get_print(self: psi4.core.Wavefunction) → int

Get the print level of the Wavefunction.

get_variable(self: psi4.core.Wavefunction, arg0: str) → float

Returns the requested internal variable.

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions gradient.

guess_Ca(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Alpha Orbital Matrix

guess_Cb(self: psi4.core.HF, arg0: psi4.core.Matrix) → None

Sets the guess Beta Orbital Matrix

hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix

Returns the Wavefunctions Hessian.

initialize(self: psi4.core.HF) → None

Initializes the Wavefunction.

iterations(self: psi4.core.HF) → None

Iterates the Wavefunction until convergence criteria have been met.

jk(self: psi4.core.HF) → psi4.core.JK

Returns the internal JK object.

mo_extents(self: psi4.core.Wavefunction) → List[psi4.core.Vector]

returns the wavefunction’s electronic orbital extents.

molecule(self: psi4.core.Wavefunction) → psi4.core.Molecule

Returns the Wavefunctions molecule.

nalpha(self: psi4.core.Wavefunction) → int

Number of Alpha electrons.

nalphapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of alpha orbitals per irrep.

name(self: psi4.core.Wavefunction) → str

The level of theory this wavefunction corresponds to.

nbeta(self: psi4.core.Wavefunction) → int

Number of Beta electrons.

nbetapi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of beta orbitals per irrep.

nfrzc(self: psi4.core.Wavefunction) → int

Number of frozen core electrons.

nirrep(self: psi4.core.Wavefunction) → int

Number of irreps in the system.

nmo(self: psi4.core.Wavefunction) → int

Number of molecule orbitals.

nmopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of molecular orbitals per irrep.

no_occupations(self: psi4.core.Wavefunction) → List[List[Tuple[float, int, int]]]

returns the natural orbital occupations on the wavefunction.

nso(self: psi4.core.Wavefunction) → int

Number of symmetry orbitals.

nsopi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of symmetry orbitals per irrep.

occupation_a(self: psi4.core.HF) → psi4.core.Vector

Returns the Alpha occupation numbers.

occupation_b(self: psi4.core.HF) → psi4.core.Vector

Returns the Beta occupation numbers.

onel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

One-electron Hessian-vector products.

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction

Returns the reference wavefunction.

reset_occ(self: psi4.core.HF, arg0: bool) → None

If True, the occupation will be reset after the guess to the inital occupation.

same_a_b_dens(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta densities are the same.

same_a_b_orbs(self: psi4.core.Wavefunction) → bool

Returns true if the alpha and beta orbitals are the same.

semicanonicalize(self: psi4.core.HF) → None

Semicanonicalizes the orbitals for ROHF.

set_array(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None

Returns the requested internal array.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None

Sets the requested auxiliary basis.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None

Sets the requested external potential.

set_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None

Sets the frequencies of the Hessian.

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None

Sets the Wavefunctions Hessian.

set_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None

Sets the internal JK object !expert.

set_name(self: psi4.core.Wavefunction, arg0: str) → None

Sets the level of theory this wavefunction corresponds to.

set_print(self: psi4.core.Wavefunction, arg0: int) → None

Sets the print level of the Wavefunction.

set_reference_wavefunction(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

docstring

set_sad_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities basisset.

set_sad_fitting_basissets(self: psi4.core.HF, arg0: List[psi4.core.BasisSet]) → None

Sets the Superposition of Atomic Densities density-fitted basisset.

set_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None

Sets the requested internal variable.

shallow_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None

Copies the pointers to the internal data.

sobasisset(self: psi4.core.Wavefunction) → psi4.core.SOBasisSet

Returns the symmetry orbitals basis.

soccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension

Returns the number of singly occupied orbitals per irrep.

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]

Two-electron Hessian-vector products

variables(self: psi4.core.Wavefunction) → Dict[str, float]

Returns the map of all internal variables.