# RHF

class `psi4.core.``RHF`

  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.RHF, basis: psi4.core.BasisSet) → psi4.core.RHF

    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.RHF, basis: psi4.core.BasisSet) → psi4.core.RHF

    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`()