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.

Fa_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶: Returns the Alpha Fock Matrix in the requested basis (AO,SO).

Fb(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Beta Fock Matrix.

Fb_subset(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶: Returns the Beta Fock Matrix in the requested basis (AO,SO).

H(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the ‘Core’ Matrix (Potential + Kinetic) Integrals.

MOM_excited_¶: Are we to do excited-state MOM?

MOM_performed_¶: MOM performed current iteration?

PCM_enabled(self: psi4.core.Wavefunction) → bool¶: Whether running a PCM calculation

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-Sham Potential Matrix.

Vb(self: psi4.core.HF) → psi4.core.Matrix¶: Returns the Beta Kohn-Sham 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¶: docstring

aotoso(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Atomic Orbital to Symmetry Orbital transformer.

array_variable(self: psi4.core.Wavefunction, arg0: str) → psi4.core.Matrix¶: Returns copy of the requested (case-insensitive) Matrix QC variable.

array_variables(self: psi4.core.Wavefunction) → Dict[str, psi4.core.Matrix]¶: Returns the dictionary of all Matrix QC variables.

arrays()¶

atomic_point_charges(self: psi4.core.Wavefunction) → psi4.core.Vector¶: Returns the set atomic point charges.

attempt_number_¶: Current macroiteration (1-indexed) for stability analysis

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

check_phases(self: psi4.core.HF) → None¶: docstring

clear_external_potentials(self: psi4.core.HF) → None¶: Clear private external_potentials list

compute_E(self: psi4.core.HF) → float¶: docstring

compute_energy()¶: Base class Wavefunction requires this function. Here it is simply a wrapper around initialize(), iterations(), finalize_energy(). It returns the SCF energy computed by finalize_energy().

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.

compute_initial_E(self: psi4.core.HF) → float¶: docstring

compute_orbital_gradient(self: psi4.core.HF, arg0: bool, arg1: int) → float¶: docstring

compute_spin_contamination(self: psi4.core.HF) → None¶: docstring

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.

damping_update(self: psi4.core.HF, arg0: float) → None¶: docstring

deep_copy(self: psi4.core.Wavefunction, arg0: psi4.core.Wavefunction) → None¶: Deep copies the internal data.

del_array_variable(self: psi4.core.Wavefunction, arg0: str) → int¶: Removes the requested (case-insensitive) Matrix QC variable.

del_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → int¶: Removes the requested (case-insensitive) double QC variable.

del_variable(key)¶

density_fitted(self: psi4.core.Wavefunction) → bool¶: Returns whether this wavefunction was obtained using density fitting or not.

diis(self: psi4.core.HF) → bool¶: docstring

diis_enabled_¶: docstring

diis_manager(self: psi4.core.HF) → psi4.core.DIISManager¶: docstring

diis_start_¶: docstring

doccpi(self: psi4.core.Wavefunction) → psi4.core.Dimension¶: Returns the number of doubly occupied orbitals per irrep.

efzc(self: psi4.core.Wavefunction) → float¶: Returns the frozen-core energy

energy(self: psi4.core.Wavefunction) → float¶: Returns the Wavefunction’s 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(self: psi4.core.HF) → None¶: Cleans up the the Wavefunction’s temporary data.

finalize_energy()¶: Performs stability analysis and calls back SCF with new guess if needed, Returns the SCF energy. This function should be called once orbitals are ready for energy/property computations, usually after iterations() is called.

find_occupation(self: psi4.core.HF) → None¶: docstring

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_H(self: psi4.core.HF) → None¶: Forms the core Hamiltonian

form_Shalf(self: psi4.core.HF) → None¶: Forms the S^1/2 matrix

form_V(self: psi4.core.HF) → None¶: Form the Kohn-Sham Potential Matrices from the current Density Matrices

form_initial_C(self: psi4.core.HF) → None¶: Forms the initial Orbital Matrices from the current Fock Matrices.

form_initial_F(self: psi4.core.HF) → None¶: Forms the initial F matrix.

frac_performed_¶: Frac performed current iteration?

frac_renormalize(self: psi4.core.HF) → None¶: docstring

frequencies()¶

static from_file(wfn_data)¶

Summary

Parameters:	wfn_data (str or dict) – If a str reads a Wavefunction from a disk otherwise, assumes the data is passed in.
Returns:	A deserialized Wavefunction object
Return type:	Wavefunction

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(key)¶

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_energies(self: psi4.core.HF, arg0: str) → float¶: docstring

get_print(self: psi4.core.Wavefunction) → int¶: Get the print level of the Wavefunction.

get_scratch_filename(filenumber)¶: Given a wavefunction and a scratch file number, canonicalizes the name so that files can be consistently written and read

get_variable(key)¶

gradient(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Wavefunction’s gradient.

guess(self: psi4.core.HF) → None¶: Forms the guess (guarantees C, D, and E)

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

has_array_variable(self: psi4.core.Wavefunction, arg0: str) → bool¶: Is the Matrix QC variable (case-insensitive) set?

has_scalar_variable(self: psi4.core.Wavefunction, arg0: str) → bool¶: Is the double QC variable (case-insensitive) set?

has_variable(key)¶

hessian(self: psi4.core.Wavefunction) → psi4.core.Matrix¶: Returns the Wavefunction’s Hessian.

initialize()¶: Specialized initialization, compute integrals and does everything to prepare for iterations

initialize_gtfock_jk(self: psi4.core.HF) → None¶: Sets up a GTFock JK object

initialize_jk(memory, jk=None)¶

initialized_diis_manager_¶: docstring

iteration_¶: docstring

iterations(e_conv=None, d_conv=None)¶

jk(self: psi4.core.HF) → psi4.core.JK¶: Returns the internal JK object.

legacy_frequencies()¶

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 Wavefunction’s 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.

print_energies()¶

print_header(self: psi4.core.HF) → None¶: docstring

print_orbitals(self: psi4.core.HF) → None¶: docstring

print_preiterations(self: psi4.core.HF) → None¶: docstring

push_back_external_potential(self: psi4.core.HF, V: psi4.core.Matrix) → None¶: Add an external potential to the private external_potentials list

reference_wavefunction(self: psi4.core.Wavefunction) → psi4.core.Wavefunction¶: Returns the reference wavefunction.

reset_occ_¶: Do reset the occupation after the guess to the inital occupation.

reset_occupation(self: psi4.core.HF) → None¶: docstring

rotate_orbitals(self: psi4.core.HF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None¶: docstring

sad_¶: Do assume a non-idempotent density matrix and no orbitals after the guess.

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.

save_density_and_energy(self: psi4.core.HF) → None¶: docstring

scalar_variable(self: psi4.core.Wavefunction, arg0: str) → float¶: Returns the requested (case-insensitive) double QC variable.

scalar_variables(self: psi4.core.Wavefunction) → Dict[str, float]¶: Returns the dictionary of all double QC variables.

semicanonicalize(self: psi4.core.HF) → None¶: Semicanonicalizes the orbitals for ROHF.

set_array(key, val)¶

set_array_variable(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.Matrix) → None¶: Sets the requested (case-insensitive) Matrix QC variable.

set_basisset(self: psi4.core.Wavefunction, arg0: str, arg1: psi4.core.BasisSet) → None¶: Sets the requested auxiliary basis.

set_energies(self: psi4.core.HF, arg0: str, arg1: float) → None¶: docstring

set_energy(self: psi4.core.Wavefunction, arg0: float) → None¶: Sets the Wavefunction’s energy.

set_external_potential(self: psi4.core.Wavefunction, arg0: psi4.core.ExternalPotential) → None¶: Sets the requested external potential.

set_frequencies(val)¶

set_gradient(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None¶: Sets the Wavefunction’s gradient.

set_hessian(self: psi4.core.Wavefunction, arg0: psi4.core.Matrix) → None¶: Sets the Wavefunction’s Hessian.

set_jk(self: psi4.core.HF, arg0: psi4.core.JK) → None¶: Sets the internal JK object !expert.

set_legacy_frequencies(self: psi4.core.Wavefunction, arg0: psi4.core.Vector) → None¶: Sets the frequencies of the Hessian.

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_scalar_variable(self: psi4.core.Wavefunction, arg0: str, arg1: float) → None¶: Sets the requested (case-insensitive) double QC variable.

set_variable(key, val)¶

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.

soscf_update(self: psi4.core.HF, arg0: float, arg1: int, arg2: int, arg3: int) → int¶: Computes a second-order SCF update.

stability_analysis(self: psi4.core.HF) → bool¶: Assess wfn stability and correct if requested

to_file(filename=None)¶

Converts a Wavefunction object to a base class

Parameters:	wfn (Wavefunction) – A Wavefunction or inherited class filename (None, optional) – An optional filename to write the data to
Returns:	A dictionary and NumPy representation of the Wavefunction.
Return type:	dict

twoel_Hx(self: psi4.core.HF, arg0: List[psi4.core.Matrix], arg1: bool, arg2: str) → List[psi4.core.Matrix]¶: Two-electron Hessian-vector products

variable(key)¶

variables()¶