# PSI4 API: Linking C++ and Python

## psi4.core Module

C++ Innards of Psi4: Open-Source Quantum Chemistry

class `psi4.core.``AOShellCombinationsIterator`

  Bases: `pybind11_builtins.pybind11_object`

  `first`(self: psi4.core.AOShellCombinationsIterator) → None

    docstring

  `is_done`(self: psi4.core.AOShellCombinationsIterator) → bool

    docstring

  `next`(self: psi4.core.AOShellCombinationsIterator) → None

    docstring

  `p`

    Returns current P index

  `q`

    Returns current Q index

  `r`

    Returns current R index

  `s`

    Returns current S index

class `psi4.core.``AngularMomentumInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes angular momentum integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``BSVec`

  Bases: `pybind11_builtins.pybind11_object`

  `append`(self: List[psi4.core.ShellInfo], x: psi4.core.ShellInfo) → None

    Add an item to the end of the list

  `count`(self: List[psi4.core.ShellInfo], x: psi4.core.ShellInfo) → int

    Return the number of times `x` appears in the list

  `extend`(self: List[psi4.core.ShellInfo], L: List[psi4.core.ShellInfo]) → None

    Extend the list by appending all the items in the given list

  `insert`(self: List[psi4.core.ShellInfo], i: int, x: psi4.core.ShellInfo) → None

    Insert an item at a given position.

  `pop`(*args, **kwargs)

    Overloaded function.

    1. pop(self: List[psi4.core.ShellInfo]) -> psi4.core.ShellInfo

    Remove and return the last item

    2. pop(self: List[psi4.core.ShellInfo], i: int) -> psi4.core.ShellInfo

    Remove and return the item at index `i`

  `remove`(self: List[psi4.core.ShellInfo], x: psi4.core.ShellInfo) → None

    Remove the first item from the list whose value is x. It is an error if there is no such item.

class `psi4.core.``BasisExtents`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `basis`(self: psi4.core.BasisExtents) → psi4.core.BasisSet

    docstring

  `delta`(self: psi4.core.BasisExtents) → float

    docstring

  `maxR`(self: psi4.core.BasisExtents) → float

    docstring

  `set_delta`(self: psi4.core.BasisExtents, arg0: float) → None

    docstring

  `shell_extents`(self: psi4.core.BasisExtents) → psi4.core.Vector

    docstring

class `psi4.core.``BasisFunctions`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `basis_values`(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

    docstring

  `compute_functions`(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

    docstring

  `deriv`(self: psi4.core.BasisFunctions) → int

    docstring

  `max_functions`(self: psi4.core.BasisFunctions) → int

    docstring

  `max_points`(self: psi4.core.BasisFunctions) → int

    docstring

  `set_deriv`(self: psi4.core.BasisFunctions, arg0: int) → None

    docstring

class `psi4.core.``BasisSet`

  Bases: `pybind11_builtins.pybind11_object`

  Contains basis set information

  `ao_to_shell`(self: psi4.core.BasisSet, i: int) → int

    Given a cartesian function (AO) number what shell does it correspond to

  `blend`(self: psi4.core.BasisSet) → str

    Plus-separated string of [basisname] values

  static `build`(mol, key=None, target=None, fitrole='ORBITAL', other=None, puream=-1, return_atomlist=False, quiet=False)
  `construct_from_pydict`(arg0: psi4.core.Molecule, arg1: dict, arg2: int) → psi4.core.BasisSet

    docstring

  `function_to_center`(self: psi4.core.BasisSet, i: int) → int

    The atomic center for the i’th function

  `function_to_shell`(self: psi4.core.BasisSet, i: int) → int

    Given a function number what shell does it correspond to

  `genbas`(self: psi4.core.BasisSet) → str

    Returns basis set per atom in CFOUR format

  `has_ECP`(self: psi4.core.BasisSet) → bool

    Whether this basis set object has an ECP associated with it.

  `has_puream`(self: psi4.core.BasisSet) → bool

    Spherical harmonics?

  `make_filename`(arg0: str) → str

    Returns filename for basis name: pluses, stars, parentheses replaced and gbs extension added

  `max_am`(self: psi4.core.BasisSet) → int

    Returns maximum angular momentum used

  `max_function_per_shell`(self: psi4.core.BasisSet) → int

    The max number of basis functions in a shell

  `max_nprimitive`(self: psi4.core.BasisSet) → int

    The max number of primitives in a shell

  `molecule`(self: psi4.core.BasisSet) → psi4.core.Molecule

    Molecule object

  `move_atom`(self: psi4.core.BasisSet, arg0: int, arg1: psi4.core.Vector3) → None

    Translate a given atom by a given amount. Does not affect the underlying molecule object.

  `n_ecp_core`(*args, **kwargs)

    Overloaded function.

    1. n_ecp_core(self: psi4.core.BasisSet) -> int

    Returns the total number of core electrons associated with all ECPs in this basis.

    2. n_ecp_core(self: psi4.core.BasisSet, arg0: str) -> int

    Returns the number of core electrons associated with any ECP on the specified atom type for this basis set.

  `n_frozen_core`(self: psi4.core.BasisSet, arg0: str, arg1: psi4.core.Molecule) → int

    Returns the number of orbital (non-ECP) frozen core electrons. For a given molecule and FREEZE_CORE, (n_ecp_core()/2 + n_frozen_core()) = constant.

  `name`(self: psi4.core.BasisSet) → str

    Callback handle, may represent string or function

  `nao`(self: psi4.core.BasisSet) → int

    Returns number of atomic orbitals (Cartesian)

  `nbf`(self: psi4.core.BasisSet) → int

    Returns number of basis functions (Cartesian or spherical depending on has_puream)

  `nprimitive`(self: psi4.core.BasisSet) → int

    Returns total number of primitives in all contractions

  `nshell`(self: psi4.core.BasisSet) → int

    Returns number of shells

  `nshell_on_center`(self: psi4.core.BasisSet, i: int) → int

    Return the number of shells on a given center

  `print_detail_out`(self: psi4.core.BasisSet) → None

    Prints detailed basis set info to outfile

  `print_out`(self: psi4.core.BasisSet) → None

    Prints basis set info to outfile

  `shell`(*args, **kwargs)

    Overloaded function.

    1. shell(self: psi4.core.BasisSet, si: int) -> psi4.core.GaussianShell

    Return the si’th Gaussian shell

    2. shell(self: psi4.core.BasisSet, center: int, si: int) -> psi4.core.GaussianShell

    Return the si’th Gaussian shell on center

  `shell_to_ao_function`(self: psi4.core.BasisSet, i: int) → int

    Return the function number for the first function for the i’th shell

  `shell_to_basis_function`(self: psi4.core.BasisSet, i: int) → int

    Given a shell return its first basis function

  `shell_to_center`(self: psi4.core.BasisSet, i: int) → int

    Return the atomic center for the i’th shell

  `zero_ao_basis_set`() → psi4.core.BasisSet

    Returns a BasisSet object that actually has a single s-function at the origin with an exponent of 0.0 and contraction of 1.0.

class `psi4.core.``BlockOPoints`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `functions_local_to_global`(self: psi4.core.BlockOPoints) → List[int]

    docstring

  `npoints`(self: psi4.core.BlockOPoints) → int

    docstring

  `print_out`(self: psi4.core.BlockOPoints, out_fname: str='outfile', print: int=2) → None

    docstring

  `refresh`(self: psi4.core.BlockOPoints) → None

    docstring

  `shells_local_to_global`(self: psi4.core.BlockOPoints) → List[int]

    docstring

  `w`(self: psi4.core.BlockOPoints) → psi4.core.Vector
  `x`(self: psi4.core.BlockOPoints) → psi4.core.Vector
  `y`(self: psi4.core.BlockOPoints) → psi4.core.Vector
  `z`(self: psi4.core.BlockOPoints) → psi4.core.Vector

class `psi4.core.``BoysLocalizer`

  Bases: `psi4.core.Localizer`

  Performs Boys orbital localization

  `L`

    Localized orbital coefficients

  `U`

    Orbital rotation matrix

  `build`(arg0: str, arg1: psi4.core.BasisSet, arg2: psi4.core.Matrix) → psi4.core.Localizer

    Build the localization scheme

  `converged`

    Did the localization procedure converge?

  `localize`(self: psi4.core.Localizer) → None

    Perform the localization procedure

class `psi4.core.``CCWavefunction`

  Bases: `psi4.core.Wavefunction`

  docstring

  `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.

  `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.

  `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.

  `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.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

    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.

  `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.

  `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

  `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.

  `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.

  `get_amplitudes`(self: psi4.core.CCWavefunction) → Dict[str, psi4.core.Matrix]

    > Get dict of converged T amplitudes

    > amps : dict (spacestr, SharedMatrix)

    >   spacestr is a description of the amplitude set using the following conventions.

    >   I,J,K -> alpha occupied i,j,k -> beta occupied A,B,C -> alpha virtual a,b,c -> beta virtual

    > The following entries are stored in the amps, depending on the reference type

    > RHF: “tIA”, “tIjAb” UHF: tIA, tia, tIjAb, tIJAB, tijab ROHF: tIA, tia, tIjAb, tIJAB, tijab

    Examples

    RHF T1 diagnostic = sqrt(sum_ia (T_ia * T_ia)/nelec) >>> mol = “”” … 0 1 … Ne 0.0 0.0 0.0 … symmetry c1”“” >>> e, wfn = psi4.energy(“CCSD/cc-pvdz”, return_wfn=True) >>> t1 = wfn.get_amplitudes()[‘tia’].to_array() >>> t1_diagnostic = np.sqrt(np.dot(t1.ravel(),t1.ravel())/ (2 * wfn.nalpha()) >>> t1_diagnostic == psi4.variable(“CC T1 DIAGNOSTIC”) True

    > Warning

    > Symmetry free calculations only (nirreps > 1 will cause error)

    > Warning

    > No checks that the amplitudes will fit in core. Do not use for proteins

  `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_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.

  `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.

  `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.

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

    Returns the reference wavefunction.

  `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.

  `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.

  `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_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_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_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.

  `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

  `variable`(key)
  `variables`()

class `psi4.core.``CIVector`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `axpy`(self: psi4.core.CIVector, arg0: float, arg1: psi4.core.CIVector, arg2: int, arg3: int) → None

    docstring

  `close_io_files`(self: psi4.core.CIVector, arg0: int) → None

    docstring

  `copy`(self: psi4.core.CIVector, arg0: psi4.core.CIVector, arg1: int, arg2: int) → None

    docstring

  `dcalc`(self: psi4.core.CIVector, arg0: float, arg1: psi4.core.CIVector, arg2: int) → float

    docstring

  `divide`(self: psi4.core.CIVector, arg0: psi4.core.CIVector, arg1: float, arg2: int, arg3: int) → None

    docstring

  `init_io_files`(self: psi4.core.CIVector, arg0: bool) → None

    docstring

  `norm`(self: psi4.core.CIVector, arg0: int) → float

    docstring

  `np`

    Returns a view of the CIVector’s buffer

  `read`(self: psi4.core.CIVector, arg0: int, arg1: int) → int

    docstring

  `scale`(self: psi4.core.CIVector, arg0: float, arg1: int) → None

    docstring

  `set_nvec`(self: psi4.core.CIVector, arg0: int) → None

    docstring

  `shift`(self: psi4.core.CIVector, arg0: float, arg1: int) → None

    docstring

  `symnormalize`(self: psi4.core.CIVector, arg0: float, arg1: int) → None

    docstring

  `vdot`(self: psi4.core.CIVector, arg0: psi4.core.CIVector, arg1: int, arg2: int) → float

    docstring

  `vector_multiply`(self: psi4.core.CIVector, arg0: float, arg1: psi4.core.CIVector, arg2: psi4.core.CIVector, arg3: int, arg4: int, arg5: int) → None

    docstring

  `write`(self: psi4.core.CIVector, arg0: int, arg1: int) → int

    docstring

  `zero`(self: psi4.core.CIVector) → None

    docstring

class `psi4.core.``CIWavefunction`

  Bases: `psi4.core.Wavefunction`

  docstring

  `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.

  `D_vector`(self: psi4.core.CIWavefunction) → psi::detci::CIvect

    docstring

  `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.

  `Hd_vector`(self: psi4.core.CIWavefunction, arg0: int) → psi::detci::CIvect

    docstring

  `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.

  `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.

  `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.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

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

  `ci_nat_orbs`(self: psi4.core.CIWavefunction) → None

    docstring

  `cleanup_ci`(self: psi4.core.CIWavefunction) → None

    docstring

  `cleanup_dpd`(self: psi4.core.CIWavefunction) → None

    docstring

  `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.

  `compute_state_transfer`(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int, arg2: psi4.core.Matrix, arg3: psi::detci::CIvect) → 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.

  `diag_h`(self: psi4.core.CIWavefunction, arg0: float, arg1: float) → int

    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

  `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_opdm`(self: psi4.core.CIWavefunction) → None

    docstring

  `form_tpdm`(self: psi4.core.CIWavefunction) → 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.

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

    Returns the requested auxiliary basis.

  `get_dimension`(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Dimension

    docstring

  `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_opdm`(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: str, arg3: bool) → psi4.core.Matrix

    docstring

  `get_orbitals`(self: psi4.core.CIWavefunction, arg0: str) → psi4.core.Matrix

    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_tpdm`(self: psi4.core.CIWavefunction, arg0: str, arg1: bool) → psi4.core.Matrix

    docstring

  `get_variable`(key)
  `gradient`(self: psi4.core.Wavefunction) → psi4.core.Matrix

    Returns the Wavefunction’s gradient.

  `hamiltonian`(self: psi4.core.CIWavefunction, arg0: int) → psi4.core.Matrix

    docstring

  `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.

  `legacy_frequencies`()
  `mcscf_object`(self: psi4.core.CIWavefunction) → psi4.core.SOMCSCF

    docstring

  `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.

  `ndet`(self: psi4.core.CIWavefunction) → int

    docstring

  `new_civector`(self: psi4.core.CIWavefunction, arg0: int, arg1: int, arg2: bool, arg3: bool) → psi::detci::CIvect

    docstring

  `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.

  `opdm`(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]

    docstring

  `pitzer_to_ci_order_onel`(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None

    docstring

  `pitzer_to_ci_order_twoel`(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector) → None

    docstring

  `print_vector`(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: int) → None

    docstring

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

    Returns the reference wavefunction.

  `rotate_mcscf_integrals`(self: psi4.core.CIWavefunction, arg0: psi4.core.Matrix, arg1: psi4.core.Vector, arg2: psi4.core.Vector) → None

    docstring

  `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.

  `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.

  `semicanonical_orbs`(self: psi4.core.CIWavefunction) → None

    docstring

  `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_ci_guess`(self: psi4.core.CIWavefunction, arg0: str) → 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_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_orbitals`(self: psi4.core.CIWavefunction, arg0: str, arg1: psi4.core.Matrix) → None

    docstring

  `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_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.

  `sigma`(*args, **kwargs)

    Overloaded function.

    1. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) -> None

    docstring

    2. sigma(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int, arg4: psi4.core.Vector, arg5: psi4.core.Vector) -> None

    docstring

  `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.

  `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

  `tpdm`(self: psi4.core.CIWavefunction, arg0: psi::detci::CIvect, arg1: psi::detci::CIvect, arg2: int, arg3: int) → List[psi4.core.Matrix]

    docstring

  `transform_ci_integrals`(self: psi4.core.CIWavefunction) → None

    docstring

  `transform_mcscf_integrals`(self: psi4.core.CIWavefunction, arg0: bool) → None

    docstring

  `variable`(key)
  `variables`()

class `psi4.core.``CUHF`

  Bases: `psi4.core.HF`

  docstring

  `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`()

class `psi4.core.``CdSalc`

  Bases: `pybind11_builtins.pybind11_object`

  Cartesian displacement SALC

  `irrep`(self: psi4.core.CdSalc) → str

    Return the irrep bit representation

  `irrep_index`(self: psi4.core.CdSalc) → int

    Return the irrep index

  `print_out`(self: psi4.core.CdSalc) → None

    Print the irrep index and the coordinates of the SALC of Cartesian displacements. Irrep index is 0-indexed and Cotton ordered.

class `psi4.core.``CdSalcList`

  Bases: `pybind11_builtins.pybind11_object`

  Class for generating symmetry adapted linear combinations of Cartesian displacements

  `create_matrices`(self: psi4.core.CdSalcList, basename: str, factory: psi4.core.MatrixFactory) → List[psi4.core.Matrix]

    Return a vector of matrices with the SALC symmetries. Dimensions determined by factory.

  `matrix`(self: psi4.core.CdSalcList) → psi4.core.Matrix

    Return the matrix that transforms Cartesian displacements to SALCs

  `matrix_irrep`(self: psi4.core.CdSalcList, h: int) → psi4.core.Matrix

    Return the matrix that transforms Cartesian displacements to SALCs of irrep h

  `ncd`(self: psi4.core.CdSalcList) → int

    Return the number of cartesian displacements SALCs

  `nirrep`(self: psi4.core.CdSalcList) → int

    Return the number of irreps

  `print_out`(self: psi4.core.CdSalcList) → None

    Print the SALCs to the output file

  `salc_name`(self: psi4.core.CdSalcList, i: int) → str

    Return the name of SALC #i.

class `psi4.core.``CharacterTable`

  Bases: `pybind11_builtins.pybind11_object`

  Contains the character table of the point group

  `gamma`(self: psi4.core.CharacterTable, arg0: int) → psi::IrreducibleRepresentation

    Returns the irrep with the given index in the character table

  `order`(self: psi4.core.CharacterTable) → int

    Return the order of the point group

  `symm_operation`(self: psi4.core.CharacterTable, arg0: int) → psi4.core.SymmetryOperation

    Return the i’th symmetry operation. 0-indexed.

class `psi4.core.``CorrelationFactor`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `set_params`(self: psi4.core.CorrelationFactor, coeff: psi4.core.Vector, exponent: psi4.core.Vector) → None

    Set coefficient and exponent

class `psi4.core.``CorrelationTable`

  Bases: `pybind11_builtins.pybind11_object`

  Provides a correlation table between two point groups

  `degen`(self: psi4.core.CorrelationTable, arg0: int) → int

    Returns the degenercy of the irrep

  `group`(*args, **kwargs)

    Overloaded function.

    1. group(self: psi4.core.CorrelationTable) -> psi4.core.PointGroup

    Returns higher order point group

    2. group(self: psi4.core.CorrelationTable, arg0: int, arg1: int) -> int

    Returns the higher order point group

  `n`(self: psi4.core.CorrelationTable) → int

    Returns the number of irreps in high order group

  `ngamma`(self: psi4.core.CorrelationTable, arg0: int) → int

    Returns the number of irreps in the low order group that an irrep from the high order group can be reduced to.

  `subdegen`(self: psi4.core.CorrelationTable, arg0: int) → int

    Returns the degeneracy of the subgroup irrep

  `subgroup`(self: psi4.core.CorrelationTable) → psi4.core.PointGroup

    Returns lower order pointgroup

  `subn`(self: psi4.core.CorrelationTable) → int

    Returns number of irreps in subgroup

class `psi4.core.``CubeProperties`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `basisset`(self: psi4.core.CubeProperties) → psi::BasisSet

    Returns orbital/primary basis set associated with cubeprop.

  `compute_properties`()

    Filesystem wrapper for CubeProperties::raw_compute_properties.

  `raw_compute_properties`(self: psi4.core.CubeProperties) → None

    Compute all relevant properties from options object specifications

`psi4.core.``DASUM`(arg0: int, arg1: int, arg2: psi::Vector, arg3: int) → float

  docstring

`psi4.core.``DAXPY`(arg0: int, arg1: int, arg2: float, arg3: psi::Vector, arg4: int, arg5: psi::Vector, arg6: int) → None

  docstring

`psi4.core.``DCOPY`(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int) → None

  docstring

`psi4.core.``DDOT`(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int) → float

  docstring

class `psi4.core.``DFEP2Wavefunction`

  Bases: `psi4.core.Wavefunction`

  A density-fitted second-order Electron Propagator Wavefunction.

  `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.

  `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.

  `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.

  `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.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

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

  `compute`(self: psi4.core.DFEP2Wavefunction, arg0: List[List[int]]) → List[List[Tuple[float, float]]]

    Computes the density-fitted EP2 energy for the input orbitals

  `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.

  `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.

  `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

  `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.

  `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.

  `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_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.

  `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.

  `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.

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

    Returns the reference wavefunction.

  `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.

  `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.

  `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_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_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_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.

  `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

  `variable`(key)
  `variables`()

class `psi4.core.``DFHelper`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `add_space`(self: psi4.core.DFHelper, arg0: str, arg1: psi4.core.Matrix) → None
  `add_transformation`(self: psi4.core.DFHelper, name: str, key1: str, key2: str, order: str='Qpq') → None
  `clear_all`(self: psi4.core.DFHelper) → None
  `clear_spaces`(self: psi4.core.DFHelper) → None
  `get_AO_core`(self: psi4.core.DFHelper) → bool
  `get_AO_size`(self: psi4.core.DFHelper) → int
  `get_MO_core`(self: psi4.core.DFHelper) → bool
  `get_memory`(self: psi4.core.DFHelper) → int
  `get_method`(self: psi4.core.DFHelper) → str
  `get_schwarz_cutoff`(self: psi4.core.DFHelper) → float
  `get_space_size`(self: psi4.core.DFHelper, arg0: str) → int
  `get_tensor`(*args, **kwargs)

    Overloaded function.

    1. get_tensor(self: psi4.core.DFHelper, arg0: str) -> psi4.core.Matrix
    2. get_tensor(self: psi4.core.DFHelper, arg0: str, arg1: List[int], arg2: List[int], arg3: List[int]) -> psi4.core.Matrix
  `get_tensor_shape`(self: psi4.core.DFHelper, arg0: str) → Tuple[int, int, int]
  `get_tensor_size`(self: psi4.core.DFHelper, arg0: str) → int
  `hold_met`(self: psi4.core.DFHelper, arg0: bool) → None
  `initialize`(self: psi4.core.DFHelper) → None
  `print_header`(self: psi4.core.DFHelper) → None
  `set_AO_core`(self: psi4.core.DFHelper, arg0: bool) → None
  `set_MO_core`(self: psi4.core.DFHelper, arg0: bool) → None
  `set_memory`(self: psi4.core.DFHelper, arg0: int) → None
  `set_method`(self: psi4.core.DFHelper, arg0: str) → None
  `set_nthreads`(self: psi4.core.DFHelper, arg0: int) → None
  `set_schwarz_cutoff`(self: psi4.core.DFHelper, arg0: float) → None
  `transform`(self: psi4.core.DFHelper) → None
  `transpose`(self: psi4.core.DFHelper, arg0: str, arg1: Tuple[int, int, int]) → None

class `psi4.core.``DFSOMCSCF`

  Bases: `psi4.core.SOMCSCF`

  docstring

  `Ck`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix
  `H_approx_diag`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `approx_solve`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `compute_AFock`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
  `compute_Hk`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
  `compute_Q`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
  `compute_Qk`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix
  `current_AFock`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `current_IFock`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `current_ci_energy`(self: psi4.core.SOMCSCF) → float
  `current_docc_energy`(self: psi4.core.SOMCSCF) → float
  `current_total_energy`(self: psi4.core.SOMCSCF) → float
  `form_rotation_matrix`(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix
  `gradient`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `gradient_rms`(self: psi4.core.SOMCSCF) → float
  `rhf_energy`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float
  `solve`(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix
  `update`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None
  `zero_redundant`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None

class `psi4.core.``DFTGrid`

  Bases: `psi4.core.MolecularGrid`

  docstring

  `blocks`(self: psi4.core.MolecularGrid) → List[psi4.core.BlockOPoints]

    Returns a list of blocks.

  `build`(*args, **kwargs)

    Overloaded function.

    1. build(arg0: psi4.core.Molecule, arg1: psi4.core.BasisSet) -> psi4.core.DFTGrid
    2. build(arg0: psi4.core.Molecule, arg1: psi4.core.BasisSet, arg2: Dict[str, int], arg3: Dict[str, str]) -> psi4.core.DFTGrid
  `collocation_size`(self: psi4.core.MolecularGrid) → int

    Returns the total collocation size of all blocks.

  `max_functions`(self: psi4.core.MolecularGrid) → int

    Returns the maximum number of functions in a block.

  `max_points`(self: psi4.core.MolecularGrid) → int

    Returns the maximum number of points in a block.

  `npoints`(self: psi4.core.MolecularGrid) → int

    Returns the number of grid points.

  `orientation`(self: psi4.core.MolecularGrid) → psi4.core.Matrix

    Returns the orientation of the grid.

  `print`(self: psi4.core.MolecularGrid, arg0: str, arg1: int) → None

    Prints grid information.

class `psi4.core.``DFTensor`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `Idfmo`(self: psi4.core.DFTensor) → psi4.core.Matrix

    doctsring

  `Imo`(self: psi4.core.DFTensor) → psi4.core.Matrix

    doctsring

  `Qmo`(self: psi4.core.DFTensor) → psi4.core.Matrix

    doctsring

  `Qoo`(self: psi4.core.DFTensor) → psi4.core.Matrix

    doctsring

  `Qov`(self: psi4.core.DFTensor) → psi4.core.Matrix

    doctsring

  `Qso`(self: psi4.core.DFTensor) → psi4.core.Matrix

    doctsring

  `Qvv`(self: psi4.core.DFTensor) → psi4.core.Matrix

    doctsring

`psi4.core.``DGBMV`(arg0: int, arg1: str, arg2: int, arg3: int, arg4: int, arg5: int, arg6: float, arg7: psi::Matrix, arg8: int, arg9: psi::Vector, arg10: int, arg11: float, arg12: psi::Vector, arg13: int) → None

  docstring

`psi4.core.``DGEEV`(arg0: int, arg1: str, arg2: str, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::Vector, arg7: psi::Vector, arg8: psi::Matrix, arg9: int, arg10: psi::Matrix, arg11: int, arg12: psi::Vector, arg13: int) → int

  docstring

`psi4.core.``DGEMM`(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: int, arg6: float, arg7: psi::Matrix, arg8: int, arg9: psi::Matrix, arg10: int, arg11: float, arg12: psi::Matrix, arg13: int) → None

  docstring

`psi4.core.``DGEMV`(arg0: int, arg1: str, arg2: int, arg3: int, arg4: float, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int, arg9: float, arg10: psi::Vector, arg11: int) → None

  docstring

`psi4.core.``DGER`(arg0: int, arg1: int, arg2: int, arg3: float, arg4: psi::Vector, arg5: int, arg6: psi::Vector, arg7: int, arg8: psi::Matrix, arg9: int) → None

  docstring

`psi4.core.``DGETRF`(arg0: int, arg1: int, arg2: int, arg3: psi::Matrix, arg4: int, arg5: psi::IntVector) → int

  docstring

`psi4.core.``DGETRI`(arg0: int, arg1: int, arg2: psi::Matrix, arg3: int, arg4: psi::IntVector, arg5: psi::Vector, arg6: int) → int

  docstring

`psi4.core.``DGETRS`(arg0: int, arg1: str, arg2: int, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::IntVector, arg7: psi::Matrix, arg8: int) → int

  docstring

class `psi4.core.``DIISManager`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `delete_diis_file`(self: psi4.core.DIISManager) → None

    docstring

  `reset_subspace`(self: psi4.core.DIISManager) → None

    docstring

`psi4.core.``DNRM2`(arg0: int, arg1: int, arg2: psi::Vector, arg3: int) → float

  docstring

`psi4.core.``DPOTRF`(arg0: int, arg1: str, arg2: int, arg3: psi::Matrix, arg4: int) → int

  docstring

`psi4.core.``DPOTRI`(arg0: int, arg1: str, arg2: int, arg3: psi::Matrix, arg4: int) → int

  docstring

`psi4.core.``DPOTRS`(arg0: int, arg1: str, arg2: int, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::Matrix, arg7: int) → int

  docstring

`psi4.core.``DROT`(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int, arg6: float, arg7: float) → None

  docstring

`psi4.core.``DSBMV`(arg0: int, arg1: str, arg2: int, arg3: int, arg4: float, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int, arg9: float, arg10: psi::Vector, arg11: int) → None

  docstring

`psi4.core.``DSCAL`(arg0: int, arg1: int, arg2: float, arg3: psi::Vector, arg4: int) → None

  docstring

`psi4.core.``DSWAP`(arg0: int, arg1: int, arg2: psi::Vector, arg3: int, arg4: psi::Vector, arg5: int) → None

  docstring

`psi4.core.``DSYEV`(arg0: int, arg1: str, arg2: str, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::Vector, arg7: psi::Vector, arg8: int) → int

  docstring

`psi4.core.``DSYMM`(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: float, arg6: psi::Matrix, arg7: int, arg8: psi::Matrix, arg9: int, arg10: float, arg11: psi::Matrix, arg12: int) → None

  docstring

`psi4.core.``DSYMV`(arg0: int, arg1: str, arg2: int, arg3: float, arg4: psi::Matrix, arg5: int, arg6: psi::Vector, arg7: int, arg8: float, arg9: psi::Vector, arg10: int) → None

  docstring

`psi4.core.``DSYR`(arg0: int, arg1: str, arg2: int, arg3: float, arg4: psi::Vector, arg5: int, arg6: psi::Matrix, arg7: int) → None

  docstring

`psi4.core.``DSYR2`(arg0: int, arg1: str, arg2: int, arg3: float, arg4: psi::Vector, arg5: int, arg6: psi::Vector, arg7: int, arg8: psi::Matrix, arg9: int) → None

  docstring

`psi4.core.``DSYR2K`(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: float, arg6: psi::Matrix, arg7: int, arg8: psi::Matrix, arg9: int, arg10: float, arg11: psi::Matrix, arg12: int) → None

  docstring

`psi4.core.``DSYRK`(arg0: int, arg1: str, arg2: str, arg3: int, arg4: int, arg5: float, arg6: psi::Matrix, arg7: int, arg8: float, arg9: psi::Matrix, arg10: int) → None

  docstring

`psi4.core.``DSYSV`(arg0: int, arg1: str, arg2: int, arg3: int, arg4: psi::Matrix, arg5: int, arg6: psi::IntVector, arg7: psi::Matrix, arg8: int, arg9: psi::Vector, arg10: int) → int

  docstring

`psi4.core.``DTBMV`(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: int, arg6: psi::Matrix, arg7: int, arg8: psi::Vector, arg9: int) → None

  docstring

`psi4.core.``DTBSV`(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: int, arg6: psi::Matrix, arg7: int, arg8: psi::Vector, arg9: int) → None

  docstring

`psi4.core.``DTRMM`(arg0: int, arg1: str, arg2: str, arg3: str, arg4: str, arg5: int, arg6: int, arg7: float, arg8: psi::Matrix, arg9: int, arg10: psi::Matrix, arg11: int) → None

  docstring

`psi4.core.``DTRMV`(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int) → None

  docstring

`psi4.core.``DTRSM`(arg0: int, arg1: str, arg2: str, arg3: str, arg4: str, arg5: int, arg6: int, arg7: float, arg8: psi::Matrix, arg9: int, arg10: psi::Matrix, arg11: int) → None

  docstring

`psi4.core.``DTRSV`(arg0: int, arg1: str, arg2: str, arg3: str, arg4: int, arg5: psi::Matrix, arg6: int, arg7: psi::Vector, arg8: int) → None

  docstring

class `psi4.core.``Deriv`

  Bases: `pybind11_builtins.pybind11_object`

  Computes gradients of wavefunctions

  `compute`(self: psi4.core.Deriv) → psi4.core.Matrix

    Compute the gradient

  `set_deriv_density_backtransformed`(self: psi4.core.Deriv, val: bool=False) → None

    Is the deriv_density already backtransformed? Default is False

  `set_ignore_reference`(self: psi4.core.Deriv, val: bool=False) → None

    Ignore reference contributions to the gradient? Default is False

  `set_tpdm_presorted`(self: psi4.core.Deriv, val: bool=False) → None

    Is the TPDM already presorted? Default is False

class `psi4.core.``DiagonalizeOrder`

  Bases: `pybind11_builtins.pybind11_object`

  Defines ordering of eigenvalues after diagonalization

  `Ascending` = DiagonalizeOrder.Ascending
  `Descending` = DiagonalizeOrder.Descending

class `psi4.core.``Dimension`

  Bases: `pybind11_builtins.pybind11_object`

  Initializes and defines Dimension Objects

  `fill`(self: psi4.core.Dimension, val: int) → None

    Fill all elements with given value

  classmethod `from_list`(dims, name='New Dimension')

    Builds a core.Dimension object from a python list or tuple. If a dimension object is passed a copy will be returned.

  `init`(self: psi4.core.Dimension, arg0: int, arg1: str) → None

    Re-initializes the dimension object

  `max`(*args, **kwargs)

    Overloaded function.

    1. max(self: psi4.core.Dimension) -> int

    Gets the maximum value from the dimension object

    2. max(self: psi4.core.Dimension) -> int

    Return the maximum element

  `n`(self: psi4.core.Dimension) → int

    The order of the dimension

  `name`

    The name of the dimension. Used in printing.

  `print_out`(self: psi4.core.Dimension) → None

    Print out the dimension object to the output file

  `sum`(*args, **kwargs)

    Overloaded function.

    1. sum(self: psi4.core.Dimension) -> int

    Gets the sum of the values in the dimension object

    2. sum(self: psi4.core.Dimension) -> int

    Return the sum of constituent dimensions

  `to_tuple`()

    Converts a core.Dimension object to a tuple.

  `zero`(*args, **kwargs)

    Overloaded function.

    1. zero(self: psi4.core.Dimension) -> None

    Zeros all values in the dimension object

    2. zero(self: psi4.core.Dimension) -> None

    Zero all elements

class `psi4.core.``DipoleInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes dipole integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``DiskSOMCSCF`

  Bases: `psi4.core.SOMCSCF`

  docstring

  `Ck`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix
  `H_approx_diag`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `approx_solve`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `compute_AFock`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
  `compute_Hk`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
  `compute_Q`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
  `compute_Qk`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix
  `current_AFock`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `current_IFock`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `current_ci_energy`(self: psi4.core.SOMCSCF) → float
  `current_docc_energy`(self: psi4.core.SOMCSCF) → float
  `current_total_energy`(self: psi4.core.SOMCSCF) → float
  `form_rotation_matrix`(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix
  `gradient`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `gradient_rms`(self: psi4.core.SOMCSCF) → float
  `rhf_energy`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float
  `solve`(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix
  `update`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None
  `zero_redundant`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None

class `psi4.core.``Dispersion`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `a1`(self: psi4.core.Dispersion) → float

    docstring

  `a2`(self: psi4.core.Dispersion) → float

    docstring

  `bibtex`(self: psi4.core.Dispersion) → str

    Get the BibTeX key for the literature reference.

  `build`(type: str, s6: float=0.0, alpha6: float=0.0, sr6: float=0.0) → psi4.core.Dispersion

    Initialize instance capable of computing a dispersion correction of type

  `citation`(self: psi4.core.Dispersion) → str

    docstring

  `compute_energy`(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → float

    docstring

  `compute_gradient`(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → psi4.core.Matrix

    docstring

  `compute_hessian`(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → psi4.core.Matrix

    docstring

  `d`(self: psi4.core.Dispersion) → float

    docstring

  `description`(self: psi4.core.Dispersion) → str

    docstring

  `name`(self: psi4.core.Dispersion) → str

    docstring

  `print_energy`(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

    docstring

  `print_gradient`(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

    docstring

  `print_hessian`(self: psi4.core.Dispersion, arg0: psi4.core.Molecule) → str

    docstring

  `print_out`(self: psi4.core.Dispersion) → None

    docstring

  `s6`(self: psi4.core.Dispersion) → float

    docstring

  `s8`(self: psi4.core.Dispersion) → float

    docstring

  `set_bibtex`(self: psi4.core.Dispersion, arg0: str) → None

    Set the BibTeX key for the literature reference.

  `set_citation`(self: psi4.core.Dispersion, arg0: str) → None

    docstring

  `set_description`(self: psi4.core.Dispersion, arg0: str) → None

    docstring

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

    docstring

  `sr6`(self: psi4.core.Dispersion) → float

    docstring

class `psi4.core.``ERI`

  Bases: `psi4.core.TwoBodyAOInt`

  Computes normal two electron reuplsion integrals

  `compute_shell`(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

    Compute ERIs between 4 shells

class `psi4.core.``ESPPropCalc`

  Bases: `psi4.core.Prop`

  ESPPropCalc gives access to routines calculating the ESP on a grid

  `compute_esp_over_grid_in_memory`(self: psi4.core.ESPPropCalc, arg0: psi::Matrix) → psi::Vector

    Computes ESP on specified grid Nx3 (as SharedMatrix)

class `psi4.core.``ElectricFieldInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes electric field integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``ElectrostaticInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes electrostatic integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``ErfComplementERI`

  Bases: `psi4.core.TwoBodyAOInt`

  Computes ERF complement electron repulsion integrals

  `compute_shell`(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

    Compute ERIs between 4 shells

class `psi4.core.``ErfERI`

  Bases: `psi4.core.TwoBodyAOInt`

  Computes ERF electron repulsion integrals

  `compute_shell`(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

    Compute ERIs between 4 shells

class `psi4.core.``ExternalPotential`

  Bases: `pybind11_builtins.pybind11_object`

  Stores external potential field, computes external potential matrix

  `addBasis`(self: psi4.core.ExternalPotential, basis: psi4.core.BasisSet, coefs: psi4.core.Vector) → None

    Add a basis of S auxiliary functions iwth Df coefficients

  `addCharge`(self: psi4.core.ExternalPotential, Z: float, x: float, y: float, z: float) → None

    Add a charge Z at (x,y,z)

  `clear`(self: psi4.core.ExternalPotential) → None

    Reset the field to zero (eliminates all entries)

  `computePotentialMatrix`(self: psi4.core.ExternalPotential, basis: psi4.core.BasisSet) → psi4.core.Matrix

    Compute the external potential matrix in the given basis set

  `print_out`(self: psi4.core.ExternalPotential) → None

    Print python print helper to the outfile

  `setName`(self: psi4.core.ExternalPotential, arg0: str) → None

    Sets the name

class `psi4.core.``F12`

  Bases: `psi4.core.TwoBodyAOInt`

  Computes F12 electron repulsion integrals

  `compute_shell`(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

    Compute ERIs between 4 shells

class `psi4.core.``F12DoubleCommutator`

  Bases: `psi4.core.TwoBodyAOInt`

  Computes F12 Double Commutator electron repulsion integrals

  `compute_shell`(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

    Compute ERIs between 4 shells

class `psi4.core.``F12G12`

  Bases: `psi4.core.TwoBodyAOInt`

  Computes F12G12 electron repulsion integrals

  `compute_shell`(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

    Compute ERIs between 4 shells

class `psi4.core.``F12Squared`

  Bases: `psi4.core.TwoBodyAOInt`

  Computes F12 Squared electron repulsion integrals

  `compute_shell`(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

    Compute ERIs between 4 shells

class `psi4.core.``FCHKWriter`

  Bases: `pybind11_builtins.pybind11_object`

  Extracts information from a wavefunction object, and writes it to an FCHK file

  `write`(self: psi4.core.FCHKWriter, filename: str) → None

    Write wavefunction information to file

class `psi4.core.``FDDS_Dispersion`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `aux_overlap`(self: psi4.core.FDDS_Dispersion) → psi4.core.Matrix

    Obtains the FDDS aux_overlap.

  `form_unc_amplitude`(self: psi4.core.FDDS_Dispersion, arg0: str, arg1: float) → psi4.core.Matrix

    Forms the uncoupled amplitudes for either monomer.

  `metric`(self: psi4.core.FDDS_Dispersion) → psi4.core.Matrix

    Obtains the FDDS metric.

  `metric_inv`(self: psi4.core.FDDS_Dispersion) → psi4.core.Matrix

    Obtains the FDDS metric_inv.

  `project_densities`(self: psi4.core.FDDS_Dispersion, arg0: List[psi4.core.Matrix]) → List[psi4.core.Matrix]

    Projects a density from the primary AO to auxiliary AO space.

class `psi4.core.``FISAPT`

  Bases: `pybind11_builtins.pybind11_object`

  A Fragment-SAPT Wavefunction

  `coulomb`(self: psi4.core.FISAPT) → None

    Build the J/K potentials for C, D, and E.

  `dHF`(self: psi4.core.FISAPT) → None

    SAPT0 delta HF.

  `disp`(self: psi4.core.FISAPT, arg0: Dict[str, psi4.core.Matrix], arg1: Dict[str, psi4.core.Vector], arg2: bool) → None

    Computes the MP2-based DispE20 and Exch-DispE20 energy.

  `elst`(self: psi4.core.FISAPT) → None

    SAPT0 electrostatics.

  `exch`(self: psi4.core.FISAPT) → None

    SAPT0 exchange.

  `fdisp`(self: psi4.core.FISAPT) → None

    F-SAPT0 dispersion.

  `felst`(self: psi4.core.FISAPT) → None

    F-SAPT0 electrostatics.

  `fexch`(self: psi4.core.FISAPT) → None

    F-SAPT0 exchange.

  `find`(self: psi4.core.FISAPT) → None

    F-SAPT0 induction.

  `flocalize`(self: psi4.core.FISAPT) → None

    F-SAPT0 localize.

  `freeze_core`(self: psi4.core.FISAPT) → None

    Freeze the core orbitals.

  `ind`(self: psi4.core.FISAPT) → None

    SAPT0 induction.

  `kinetic`(self: psi4.core.FISAPT) → None

    Build the kinetic integrals T.

  `localize`(self: psi4.core.FISAPT) → None

    Localize the active occupied orbitals via IBO2.

  `matrices`(self: psi4.core.FISAPT) → Dict[str, psi4.core.Matrix]

    Return the interally computed matrices (not copied).

  `molecule`(self: psi4.core.FISAPT) → psi4.core.Molecule

    Returns the FISAPT’s molecule.

  `nuclear`(self: psi4.core.FISAPT) → None

    Build the nuclear potentials V and interaction energies.

  `overlap`(self: psi4.core.FISAPT) → None

    Build the overlap integrals S.

  `partition`(self: psi4.core.FISAPT) → None

    Partition the nuclei and electrons.

  `print_header`(self: psi4.core.FISAPT) → None

    Print header, bases, sizes, etc.

  `print_trailer`(self: psi4.core.FISAPT) → None

    Print SAPT results.

  `raw_plot`(self: psi4.core.FISAPT, arg0: str) → None

    Plot some analysis files.

  `scalars`(self: psi4.core.FISAPT) → Dict[str, float]

    Return the interally computed scalars (not copied).

  `scf`(self: psi4.core.FISAPT) → None

    Solve the relaxed SCF equations for A0 and B0.

  `unify`(self: psi4.core.FISAPT) → None

    Produce unified matrices for A’, B’, and C’.

  `vectors`(self: psi4.core.FISAPT) → Dict[str, psi4.core.Vector]

    Return the interally computed vectors (not copied).

class `psi4.core.``FittedSlaterCorrelationFactor`

  Bases: `psi4.core.CorrelationFactor`

  docstring

  `exponent`(self: psi4.core.FittedSlaterCorrelationFactor) → float
  `set_params`(self: psi4.core.CorrelationFactor, coeff: psi4.core.Vector, exponent: psi4.core.Vector) → None

    Set coefficient and exponent

class `psi4.core.``FittingMetric`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `form_QR_inverse`(self: psi4.core.FittingMetric, arg0: float) → None

    docstring

  `form_cholesky_inverse`(self: psi4.core.FittingMetric) → None

    docstring

  `form_eig_inverse`(self: psi4.core.FittingMetric, arg0: float) → None

    docstring

  `form_fitting_metric`(self: psi4.core.FittingMetric) → None

    docstring

  `form_full_inverse`(self: psi4.core.FittingMetric) → None

    docstring

  `get_algorithm`(self: psi4.core.FittingMetric) → str

    docstring

  `get_metric`(self: psi4.core.FittingMetric) → psi4.core.Matrix

    docstring

  `get_pivots`(self: psi4.core.FittingMetric) → psi4.core.IntVector

    docstring

  `get_reverse_pivots`(self: psi4.core.FittingMetric) → psi4.core.IntVector

    docstring

  `is_inverted`(self: psi4.core.FittingMetric) → bool

    docstring

  `is_poisson`(self: psi4.core.FittingMetric) → bool

    docstring

class `psi4.core.``FragmentType`

  Bases: `pybind11_builtins.pybind11_object`

  Fragment activation status

  `Absent` = FragmentType.Absent
  `Ghost` = FragmentType.Ghost
  `Real` = FragmentType.Real

class `psi4.core.``Functional`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `alpha`(self: psi4.core.Functional) → float

    docstring

  `build_base`(alias: str) → psi4.core.Functional

    docstring

  `citation`(self: psi4.core.Functional) → str

    docstring

  `compute_functional`(self: psi4.core.Functional, arg0: Dict[str, psi4.core.Vector], arg1: Dict[str, psi4.core.Vector], arg2: int, arg3: int) → None

    docstring

  `description`(self: psi4.core.Functional) → str

    docstring

  `is_gga`(self: psi4.core.Functional) → bool

    docstring

  `is_lrc`(self: psi4.core.Functional) → bool

    docstring

  `is_meta`(self: psi4.core.Functional) → bool

    docstring

  `lsda_cutoff`(self: psi4.core.Functional) → float

    docstring

  `meta_cutoff`(self: psi4.core.Functional) → float

    docstring

  `name`(self: psi4.core.Functional) → str

    docstring

  `omega`(self: psi4.core.Functional) → float

    docstring

  `print_detail`(self: psi4.core.Functional, arg0: int) → None

    docstring

  `print_out`(self: psi4.core.Functional) → None

    docstring

  `set_alpha`(self: psi4.core.Functional, arg0: float) → None

    docstring

  `set_citation`(self: psi4.core.Functional, arg0: str) → None

    docstring

  `set_description`(self: psi4.core.Functional, arg0: str) → None

    docstring

  `set_gga`(self: psi4.core.Functional, arg0: bool) → None

    docstring

  `set_lsda_cutoff`(self: psi4.core.Functional, arg0: float) → None

    docstring

  `set_meta`(self: psi4.core.Functional, arg0: bool) → None

    docstring

  `set_meta_cutoff`(self: psi4.core.Functional, arg0: float) → None

    docstring

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

    docstring

  `set_omega`(self: psi4.core.Functional, arg0: float) → None

    docstring

  `set_parameter`(self: psi4.core.Functional, arg0: str, arg1: float) → None

    docstring

class `psi4.core.``GaussianShell`

  Bases: `pybind11_builtins.pybind11_object`

  Class containing information about basis functions

  `AMCHAR`

    The upper-case character symbol for the angular momentum of the given contraction

  `am`

    The angular momentum of the given contraction

  `amchar`

    The character symbol for the angular momentum of the given contraction

  `coef`(self: psi4.core.GaussianShell, pi: int) → float

    Return coefficient of the pi’th primitive

  `erd_coef`(self: psi4.core.GaussianShell, pi: int) → float

    Return ERD normalized coefficient of pi’th primitive

  `exp`(self: psi4.core.GaussianShell, prim: int) → float

    Returns the exponent of the given primitive

  `function_index`

    Basis function index where this shell starts.

  `is_cartesian`(self: psi4.core.GaussianShell) → bool

    Returns true if the contraction is Cartesian

  `is_pure`(self: psi4.core.GaussianShell) → bool

    Returns true if the contraction is pure, i.e. a spherical harmonic basis function

  `ncartesian`

    Total number of basis functions if this shell was Cartesian

  `ncenter`

    Returns atom number this shell is on

  `nfunction`

    Total number of basis functions

  `nprimitive`

    The number of primitive gaussians

  `original_coef`(self: psi4.core.GaussianShell, pi: int) → float

    Return unnormalized coefficient of the pi’th primitive

class `psi4.core.``GaussianType`

  Bases: `pybind11_builtins.pybind11_object`

  0 if Cartesian, 1 if Pure

  `Cartesian` = GaussianType.Cartesian
  `Pure` = GaussianType.Pure

class `psi4.core.``GeometryUnits`

  Bases: `pybind11_builtins.pybind11_object`

  The units used to define the geometry

  `Angstrom` = GeometryUnits.Angstrom
  `Bohr` = GeometryUnits.Bohr

class `psi4.core.``HF`

  Bases: `psi4.core.Wavefunction`

  docstring

  `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.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

    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`()

`psi4.core.``IDAMAX`(arg0: int, arg1: int, arg2: psi::Vector, arg3: int) → int

  docstring

class `psi4.core.``IO`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `change_file_namespace`(fileno: int, ns1: str, ns2: str) → None

    Change file number from ns1 to ns2

  `close`(self: psi4.core.IO, unit: int, keep: int) → None

    Close unit. If keep == 0, will remove the file, else keep it

  `exists`(self: psi4.core.IO, unit: int) → bool

    Check if the unit exists.

  `get_default_namespace`() → str

    Get the default namespace (for PREFIX.NAMESPACE.UNIT file numbering)

  `getpid`(self: psi4.core.IO) → str

    Lookup process id

  `open`(self: psi4.core.IO, unit: int, status: int) → None

    Open unit. Status can be PSIO_OPEN_OLD (if existing file is to be opened) or PSIO_OPEN_NEW if new file should be open

  `open_check`(self: psi4.core.IO, unit: int) → int

    Return 1 if unit is open

  `rehash`(self: psi4.core.IO, unit: int) → None

    Sync up the object to the file on disk by closing and opening the file, if necessary

  `set_default_namespace`(ns: str) → None

    Set the current namespace (for PREFIX.NAMESPACE.UNIT file numbering)

  `set_pid`(self: psi4.core.IO, pid: str) → None

    Set process id

  `shared_object`() → psi4.core.IO

    Return the global shared object

  `state`(self: psi4.core.IO) → int

    Return 1 if PSIO library is activated

  `tocclean`(self: psi4.core.IO, unit: int, key: str) → None

    Delete all TOC entries after the given key. If a blank key is given, the entire TOC will be wiped

  `tocentry_exists`(self: psi4.core.IO, arg0: int, arg1: str) → bool

    Checks the TOC to see if a particular keyword exists there or not

  `tocprint`(self: psi4.core.IO, arg0: int) → None

    Print the table of contents for the given unit

  `tocscan`(self: psi4.core.IO, arg0: int, arg1: str) → psi::psio_entry

    Seek string in binary file. This export is only good for catching None, as returned success object not exported.

  `tocwrite`(self: psi4.core.IO, arg0: int) → None

    Write the table of contents for passed file number

class `psi4.core.``IOManager`

  Bases: `pybind11_builtins.pybind11_object`

  PSIOManager is a class designed to be used as a static object to track all PSIO operations in a given PSI4 computation

  `crashclean`(self: psi4.core.IOManager) → None

    Clean from disk-mirrored image after crash. NOT to be called during regular computation.

  `get_default_path`(self: psi4.core.IOManager) → str

    Return the default path

  `get_file_path`(self: psi4.core.IOManager, fileno: int) → str

    Get the path for a specific file number

  `mark_file_for_retention`(self: psi4.core.IOManager, full_path: str, retain: bool) → None

    Mark a file to be retained after a psiclean operation, ie for use in a later computation

  `print_out`(self: psi4.core.IOManager) → None

    Print the current status of PSI4 files

  `psiclean`(self: psi4.core.IOManager) → None

    Execute the psiclean protocol, deleting all recorded files, except those currently marked for retention

  `set_default_path`(self: psi4.core.IOManager, path: str) → None

    Set the default path for files to be stored

  `set_specific_path`(self: psi4.core.IOManager, fileno: int, path: str) → None

    Set the path for specific file numbers

  `set_specific_retention`(self: psi4.core.IOManager, fileno: int, retain: bool) → None

    Set the specific file number to be retained

  `shared_object`() → psi4.core.IOManager

    The one and (should be) only instance of PSIOManager for a PSI4 instance

  `write_scratch_file`(self: psi4.core.IOManager, full_path: str, text: str) → None

    Write a string to a temporary file. The scratch file is opened and closed by this function.

class `psi4.core.``IntVector`

  Bases: `pybind11_builtins.pybind11_object`

  Class handling vectors with integer values

  `dim`(self: psi4.core.IntVector, h: int) → int

    Returns the number of dimensions per irrep h

  `get`(self: psi4.core.IntVector, h: int, m: int) → int

    Returns a single element value located at m in irrep h

  `nirrep`(self: psi4.core.IntVector) → int

    Returns the number of irreps

  `print_out`(self: psi4.core.IntVector) → None

    Prints the vector to the output file

  `set`(self: psi4.core.IntVector, h: int, m: int, val: int) → None

    Sets a single element value located at m in irrep h

class `psi4.core.``IntegralFactory`

  Bases: `pybind11_builtins.pybind11_object`

  Computes integrals

  `ao_angular_momentum`(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes the AO angular momentum integral

  `ao_dipole`(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes the AO dipole integrals

  `ao_kinetic`(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes the AO kinetic integrals

  `ao_multipoles`(self: psi4.core.IntegralFactory, order: int) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes arbitrary-order AO multipole integrals

  `ao_nabla`(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes the AO nabla integral

  `ao_overlap`(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes the AO overlap integrals

  `ao_potential`(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes the AO nuclear attraction integral

  `ao_pseudospectral`(self: psi4.core.IntegralFactory, deriv: int=0) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes the AO pseudospectral grid integrals

  `ao_quadrupole`(self: psi4.core.IntegralFactory) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes AO the quadrupole integral

  `ao_traceless_quadrupole`(self: psi4.core.IntegralFactory) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes the traceless AO quadrupole integral

  `electric_field`(self: psi4.core.IntegralFactory, arg0: int) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes the electric field

  `electrostatic`(self: psi4.core.IntegralFactory) → psi4.core.OneBodyAOInt

    Returns a OneBodyInt that computes the point electrostatic potential

  `erf_complement_eri`(self: psi4.core.IntegralFactory, omega: float, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

    Returns an erf complement ERI integral object (omega integral)

  `erf_eri`(self: psi4.core.IntegralFactory, omega: float, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

    Returns and erf ERI integral object (omega integral)

  `eri`(self: psi4.core.IntegralFactory, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

    Returns an ERI integral object

  `f12`(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

    Returns an F12 integral object

  `f12_double_commutator`(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

    Returns an F12 double commutator integral object

  `f12_squared`(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

    Returns an F12 squared integral object

  `f12g12`(self: psi4.core.IntegralFactory, cf: psi::CorrelationFactor, deriv: int=0, use_shell_pairs: bool=True) → psi4.core.TwoBodyAOInt

    Returns an F12G12 integral object

  `overlap_3c`(self: psi4.core.IntegralFactory) → psi4.core.ThreeCenterOverlapInt

    Returns a OneBodyInt that computes the 3 center overlap integral

  `shells_iterator`(self: psi4.core.IntegralFactory) → psi4.core.AOShellCombinationsIterator

    Returns an ERI iterator object, only coded for standard ERIs

  `so_angular_momentum`(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

    Returns a OneBodyInt that computes the SO angular momentum integral

  `so_dipole`(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

    Returns a OneBodyInt that computes the SO dipole integrals

  `so_kinetic`(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

    Returns a OneBodyInt that computes the SO kinetic integrals

  `so_multipoles`(self: psi4.core.IntegralFactory, order: int) → psi::OneBodySOInt

    Returns a OneBodyInt that computes arbitrary-order SO multipole integrals

  `so_nabla`(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

    Returns a OneBodyInt that computes the SO nabla integral

  `so_overlap`(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

    Returns a OneBodyInt that computes the SO overlap integrals

  `so_potential`(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

    Returns a OneBodyInt that computes the SO nuclear attraction integral

  `so_pseudospectral`(self: psi4.core.IntegralFactory, deriv: int=0) → psi::OneBodySOInt

    Returns a OneBodyInt that computes the SO pseudospectral grid integrals

  `so_quadrupole`(self: psi4.core.IntegralFactory) → psi::OneBodySOInt

    Returns a OneBodyInt that computes SO the quadrupole integral

  `so_traceless_quadrupole`(self: psi4.core.IntegralFactory) → psi::OneBodySOInt

    Returns a OneBodyInt that computes the traceless SO quadrupole integral

class `psi4.core.``IntegralTransform`

  Bases: `pybind11_builtins.pybind11_object`

  IntegralTransform transforms one- and two-electron integrals within general spaces

  `DPD_ID`(*args, **kwargs)

    Overloaded function.

    1. DPD_ID(self: psi4.core.IntegralTransform, c: str) -> int

    docstring

    2. DPD_ID(self: psi4.core.IntegralTransform, str: str) -> int

    docstring

    3. DPD_ID(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, spin: psi4.core.IntegralTransform.SpinType, pack: bool) -> int

    docstring

  class `FrozenOrbitals`

    Bases: `pybind11_builtins.pybind11_object`

    `None` = FrozenOrbitals.None
    `OccAndVir` = FrozenOrbitals.OccAndVir
    `OccOnly` = FrozenOrbitals.OccOnly
    `VirOnly` = FrozenOrbitals.VirOnly
  class `HalfTrans`

    Bases: `pybind11_builtins.pybind11_object`

    `MakeAndKeep` = HalfTrans.MakeAndKeep
    `MakeAndNuke` = HalfTrans.MakeAndNuke
    `ReadAndKeep` = HalfTrans.ReadAndKeep
    `ReadAndNuke` = HalfTrans.ReadAndNuke
  class `MOOrdering`

    Bases: `pybind11_builtins.pybind11_object`

    `PitzerOrder` = MOOrdering.PitzerOrder
    `QTOrder` = MOOrdering.QTOrder
  class `OutputType`

    Bases: `pybind11_builtins.pybind11_object`

    `DPDOnly` = OutputType.DPDOnly
    `IWLAndDPD` = OutputType.IWLAndDPD
    `IWLOnly` = OutputType.IWLOnly
  class `SpinType`

    Bases: `pybind11_builtins.pybind11_object`

    `Alpha` = SpinType.Alpha
    `Beta` = SpinType.Beta
  class `TransformationType`

    Bases: `pybind11_builtins.pybind11_object`

    `Restricted` = TransformationType.Restricted
    `SemiCanonical` = TransformationType.SemiCanonical
    `Unrestricted` = TransformationType.Unrestricted
  `alpha_corr_to_pitzer`(self: psi4.core.IntegralTransform) → int
  `backtransform_density`(self: psi4.core.IntegralTransform) → None
  `backtransform_tpdm_restricted`(self: psi4.core.IntegralTransform) → None
  `backtransform_tpdm_unrestricted`(self: psi4.core.IntegralTransform) → None
  `beta_corr_to_pitzer`(self: psi4.core.IntegralTransform) → int
  `compute_fock_like_matrices`(self: psi4.core.IntegralTransform, Hcore: psi4.core.Matrix, Cmats: List[psi4.core.Matrix]) → List[psi4.core.Matrix]
  `generate_oei`(self: psi4.core.IntegralTransform) → None

    docstring

  `get_dpd_id`(self: psi4.core.IntegralTransform) → int
  `get_frozen_core_energy`(self: psi4.core.IntegralTransform) → float
  `get_keep_dpd_so_ints`(self: psi4.core.IntegralTransform) → bool
  `get_keep_ht_ints`(self: psi4.core.IntegralTransform) → bool
  `get_keep_iwl_so_ints`(self: psi4.core.IntegralTransform) → bool
  `get_memory`(self: psi4.core.IntegralTransform) → int
  `get_print`(self: psi4.core.IntegralTransform) → int
  `get_psio`(self: psi4.core.IntegralTransform) → psi4.core.IO
  `get_tei_already_presorted`(self: psi4.core.IntegralTransform) → bool
  `initialize`(self: psi4.core.IntegralTransform) → None

    Initialize an IntegralTransform

  `nirrep`(self: psi4.core.IntegralTransform) → int
  `presort_so_tei`(self: psi4.core.IntegralTransform) → None

    docstring

  `print_dpd_lookup`(self: psi4.core.IntegralTransform) → None
  `reset_so_int`(self: psi4.core.IntegralTransform) → None
  `set_aa_int_name`(self: psi4.core.IntegralTransform, arg0: str) → None
  `set_ab_int_name`(self: psi4.core.IntegralTransform, arg0: str) → None
  `set_bb_int_name`(self: psi4.core.IntegralTransform, arg0: str) → None
  `set_dpd_id`(self: psi4.core.IntegralTransform, arg0: int) → None
  `set_dpd_int_file`(self: psi4.core.IntegralTransform, arg0: int) → None
  `set_keep_dpd_so_ints`(self: psi4.core.IntegralTransform, arg0: bool) → None
  `set_keep_ht_ints`(self: psi4.core.IntegralTransform, arg0: bool) → None
  `set_keep_iwl_so_ints`(self: psi4.core.IntegralTransform, arg0: bool) → None
  `set_memory`(self: psi4.core.IntegralTransform, arg0: int) → None
  `set_orbitals`(self: psi4.core.IntegralTransform, arg0: psi4.core.Matrix) → None
  `set_print`(self: psi4.core.IntegralTransform, arg0: int) → None
  `set_psio`(self: psi4.core.IntegralTransform, arg0: psi4.core.IO) → None
  `set_so_tei_file`(self: psi4.core.IntegralTransform, arg0: int) → None
  `set_tei_already_presorted`(self: psi4.core.IntegralTransform, arg0: bool) → None
  `set_tpdm_already_presorted`(self: psi4.core.IntegralTransform, arg0: bool) → None
  `set_write_dpd_so_tpdm`(self: psi4.core.IntegralTransform, arg0: bool) → None
  `transform_oei`(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, labels: List[str[4]]) → None

    Transform one-electron integrals

  `transform_tei`(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, s3: psi4.core.MOSpace, s4: psi4.core.MOSpace, half_trans: psi4.core.IntegralTransform.HalfTrans=HalfTrans.MakeAndNuke) → None

    Transform two-electron integrals

  `transform_tei_first_half`(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace) → None

    First half-transform two-electron integrals

  `transform_tei_second_half`(self: psi4.core.IntegralTransform, s1: psi4.core.MOSpace, s2: psi4.core.MOSpace, s3: psi4.core.MOSpace, s4: psi4.core.MOSpace) → None

    Second half-transform two-electron integrals

  `update_orbitals`(self: psi4.core.IntegralTransform) → None

    docstring

class `psi4.core.``IrreducibleRepresentation`

  Bases: `pybind11_builtins.pybind11_object`

  An irreducible representation of the point group

  `character`(self: psi4.core.IrreducibleRepresentation, arg0: int) → float

    Return the character of the i’th symmetry operation for the irrep. 0-indexed.

  `symbol`(self: psi4.core.IrreducibleRepresentation) → str

    Return the symbol for the irrep

class `psi4.core.``JK`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `C_add`(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
  `C_clear`(self: psi4.core.JK) → None
  `C_left_add`(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
  `C_right_add`(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
  `D`(self: psi4.core.JK) → List[psi4.core.Matrix]
  `J`(self: psi4.core.JK) → List[psi4.core.Matrix]
  `K`(self: psi4.core.JK) → List[psi4.core.Matrix]
  `basisset`(self: psi4.core.JK) → psi4.core.BasisSet
  static `build`(orbital_basis, aux=None, jk_type=None, do_wK=None, memory=None)

    Constructs a Psi4 JK object from an input basis.

    Parameters:

    - orbital_basis (`BasisSet`) – Orbital basis to use in the JK object.
    - aux (`BasisSet`, optional) – Optional auxiliary basis set for density-fitted tensors. Defaults to the DF_BASIS_SCF if set, otherwise the correspond JKFIT basis to the passed in orbital_basis.
    - jk_type (str, optional) – Type of JK object to build (DF, Direct, PK, etc). Defaults to the current global SCF_TYPE option.

    Returns: | Uninitialized JK object.
    Return type: | `JK`

    Example

    jk = psi4.core.JK.build(bas) jk.set_memory(int(5e8)) # 4GB of memory jk.initialize()

    …

    jk.C_left_add(matirx) jk.compute() jk.C_clear()

    …

  `build_JK`(*args, **kwargs)

    Overloaded function.

    1. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.JK
    2. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet, arg2: bool, arg3: int) -> psi4.core.JK
  `compute`(self: psi4.core.JK) → None
  `finalize`(self: psi4.core.JK) → None
  `initialize`(self: psi4.core.JK) → None
  `memory_estimate`(self: psi4.core.JK) → int
  `name`(self: psi4.core.JK) → str
  `print_header`(self: psi4.core.JK) → None

    docstring

  `set_cutoff`(self: psi4.core.JK, arg0: float) → None
  `set_do_J`(self: psi4.core.JK, arg0: bool) → None
  `set_do_K`(self: psi4.core.JK, arg0: bool) → None
  `set_do_wK`(self: psi4.core.JK, arg0: bool) → None
  `set_memory`(self: psi4.core.JK, arg0: int) → None
  `set_omega`(self: psi4.core.JK, arg0: float) → None
  `set_omp_nthread`(self: psi4.core.JK, arg0: int) → None
  `set_print`(self: psi4.core.JK, arg0: int) → None
  `wK`(self: psi4.core.JK) → List[psi4.core.Matrix]

class `psi4.core.``KineticInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes kinetic integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``LaplaceDenominator`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `denominator_occ`(self: psi4.core.LaplaceDenominator) → psi4.core.Matrix

    docstring

  `denominator_vir`(self: psi4.core.LaplaceDenominator) → psi4.core.Matrix

    docstring

class `psi4.core.``LibXCFunctional`

  Bases: `psi4.core.Functional`

  docstring

  `alpha`(self: psi4.core.Functional) → float

    docstring

  `build_base`(alias: str) → psi4.core.Functional

    docstring

  `citation`(self: psi4.core.Functional) → str

    docstring

  `compute_functional`(self: psi4.core.Functional, arg0: Dict[str, psi4.core.Vector], arg1: Dict[str, psi4.core.Vector], arg2: int, arg3: int) → None

    docstring

  `description`(self: psi4.core.Functional) → str

    docstring

  `get_mix_data`(self: psi4.core.LibXCFunctional) → List[Tuple[str, int, float]]

    docstring

  `is_gga`(self: psi4.core.Functional) → bool

    docstring

  `is_lrc`(self: psi4.core.Functional) → bool

    docstring

  `is_meta`(self: psi4.core.Functional) → bool

    docstring

  `lsda_cutoff`(self: psi4.core.Functional) → float

    docstring

  `meta_cutoff`(self: psi4.core.Functional) → float

    docstring

  `name`(self: psi4.core.Functional) → str

    docstring

  `omega`(self: psi4.core.Functional) → float

    docstring

  `print_detail`(self: psi4.core.Functional, arg0: int) → None

    docstring

  `print_out`(self: psi4.core.Functional) → None

    docstring

  `query_libxc`(self: psi4.core.LibXCFunctional, arg0: str) → Dict[str, float]

    query libxc regarding functional parameters.

  `set_alpha`(self: psi4.core.Functional, arg0: float) → None

    docstring

  `set_citation`(self: psi4.core.Functional, arg0: str) → None

    docstring

  `set_description`(self: psi4.core.Functional, arg0: str) → None

    docstring

  `set_gga`(self: psi4.core.Functional, arg0: bool) → None

    docstring

  `set_lsda_cutoff`(self: psi4.core.Functional, arg0: float) → None

    docstring

  `set_meta`(self: psi4.core.Functional, arg0: bool) → None

    docstring

  `set_meta_cutoff`(self: psi4.core.Functional, arg0: float) → None

    docstring

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

    docstring

  `set_omega`(self: psi4.core.LibXCFunctional, arg0: float) → None

    docstring

  `set_parameter`(self: psi4.core.Functional, arg0: str, arg1: float) → None

    docstring

  `set_tweak`(self: psi4.core.LibXCFunctional, arg0: List[float]) → None

    docstring

class `psi4.core.``Localizer`

  Bases: `pybind11_builtins.pybind11_object`

  Class containing orbital localization procedures

  `L`

    Localized orbital coefficients

  `U`

    Orbital rotation matrix

  `build`(arg0: str, arg1: psi4.core.BasisSet, arg2: psi4.core.Matrix) → psi4.core.Localizer

    Build the localization scheme

  `converged`

    Did the localization procedure converge?

  `localize`(self: psi4.core.Localizer) → None

    Perform the localization procedure

class `psi4.core.``MOSpace`

  Bases: `pybind11_builtins.pybind11_object`

  Defines orbital spaces in which to transform integrals

  `aIndex`(self: psi4.core.MOSpace) → List[int]

    Get the alpha orbital indexing array

  `aOrbs`(self: psi4.core.MOSpace) → List[int]

    Get the alpha orbitals

  `all`() → psi4.core.MOSpace
  `bIndex`(self: psi4.core.MOSpace) → List[int]

    Get the beta orbital indexing array

  `bOrbs`(self: psi4.core.MOSpace) → List[int]

    Get the beta orbitals

  `dum`() → psi4.core.MOSpace
  `fzc`() → psi4.core.MOSpace
  `fzv`() → psi4.core.MOSpace
  `label`(self: psi4.core.MOSpace) → str

    Get the unique identifier for this space

  `nil`() → psi4.core.MOSpace
  `occ`() → psi4.core.MOSpace
  `vir`() → psi4.core.MOSpace

class `psi4.core.``MOWriter`

  Bases: `pybind11_builtins.pybind11_object`

  Writes the MOs

  `write`(self: psi4.core.MOWriter) → None

    Write the MOs

class `psi4.core.``Matrix`

  Bases: `pybind11_builtins.pybind11_object`

  Class for creating and manipulating matrices

  `absmax`(self: psi4.core.Matrix) → float

    Returns the absolute maximum value

  `accumulate_product`(self: psi4.core.Matrix, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → None

    Multiplies two arguments and adds the result to this matrix

  `add`(*args, **kwargs)

    Overloaded function.

    1. add(self: psi4.core.Matrix, arg0: psi4.core.Matrix) -> None

    Adds a matrix to this matrix

    2. add(self: psi4.core.Matrix, h: int, m: int, n: int, val: float) -> None

    Increments row m and column n of irrep h’s block matrix by val.

  `add_and_orthogonalize_row`(self: psi4.core.Matrix, v: psi4.core.Vector) → bool

    Expands the row dimension by one, and then orthogonalizes vector v against the current rows before setting the new row to the orthogonalized copy of v

  `apply_denominator`(self: psi4.core.Matrix, Matrix: psi4.core.Matrix) → None

    Apply matrix of denominators to this matrix

  `array_interface`(self: psi4.core.Matrix) → list
  `axpy`(self: psi4.core.Matrix, a: float, X: psi4.core.Matrix) → None

    Add to this matrix another matrix scaled by a

  `back_transform`(*args, **kwargs)

    Overloaded function.

    1. back_transform(self: psi4.core.Matrix, transformer: psi4.core.Matrix) -> None

    Backtransform this with transformer

    2. back_transform(self: psi4.core.Matrix, a: psi4.core.Matrix, transformer: psi4.core.Matrix) -> None

    Backtransform A with transformer

  `chain_dot`(**kwargs)

    Chains dot products together from a series of Psi4 Matrix classes.

    By default there is no transposes, an optional vector of booleans can be passed in.

  `cholesky_factorize`(self: psi4.core.Matrix) → None

    Computes the Cholesky factorization of a real symmetric positive definite matrix

  `clone`(self: psi4.core.Matrix) → psi4.core.Matrix

    Creates exact copy of the matrix and returns it

  `coldim`(self: psi4.core.Matrix) → psi4.core.Dimension

    Returns the columns per irrep array

  `cols`(self: psi4.core.Matrix, h: int=0) → int

    Returns the columns in irrep h

  `copy`(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None

    Returns a copy of the matrix

  `copy_lower_to_upper`(self: psi4.core.Matrix) → None

    Copy the lower triangle to the upper triangle

  `copy_upper_to_lower`(self: psi4.core.Matrix) → None

    Copy the upper triangle to the lower triangle

  `diagonalize`(self: psi4.core.Matrix, eigvectors: psi4.core.Matrix, eigvalues: psi4.core.Vector, order: psi4.core.DiagonalizeOrder=DiagonalizeOrder.Ascending) → None

    Diagonalizes this matrix, space for the eigvectors and eigvalues must be created by caller. Only for symmetric matrices.

  static `doublet`(A, B, transA, transB)
  classmethod `from_array`(arr, name='New Matrix', dim1=None, dim2=None)

    Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).

    Parameters:

    - arr (array or list of arrays) – Numpy array or list of arrays to use as the data for a new core.Matrix
    - name (str) – Name to give the new core.Matrix
    - dim1 (list, tuple, or core.Dimension (optional)) – If a single dense numpy array is given, a dimension can be supplied to apply irreps to this array. Note that this discards all extra information given in the matrix besides the diagonal blocks determined by the passed dimension.
    - dim2 – Same as dim1 only if using a psi4.core.Dimension object.

    Returns: | matrix – Returns the given Psi4 object
    Return type: | `Matrix` or `Vector`

    Notes

    This is a generalized function to convert a NumPy array to a Psi4 object

    Examples

        >>> data = np.random.rand(20)
        >>> vector = array_to_matrix(data)

        >>> irrep_data = [np.random.rand(2, 2), np.empty(shape=(0,3)), np.random.rand(4, 4)]
        >>> matrix = array_to_matrix(irrep_data)
        >>> print matrix.rowspi().to_tuple()
        (2, 0, 4)

  classmethod `from_list`(x)
  classmethod `from_serial`(json_data)

    Converts serialized data to the correct Psi4 data type

  `gemm`(self: psi4.core.Matrix, transa: bool, transb: bool, alpha: float, a: psi4.core.Matrix, b: psi4.core.Matrix, beta: float) → None

    Generalized matrix multiplication argument transa Transpose the left matrix? argument transb Transpose the right matrix? argument alpha Prefactor for the matrix multiplication argument A Left matrix argument B Right matrix argument beta Prefactor for the resulting matrix

  `general_invert`(self: psi4.core.Matrix) → None

    Computes the inverse of any nonsingular matrix using LU factorization

  `get`(*args, **kwargs)

    Overloaded function.

    1. get(self: psi4.core.Matrix, h: int, m: int, n: int) -> float

    Returns a single element of a matrix in subblock h, row m, col n

    2. get(self: psi4.core.Matrix, m: int, n: int) -> float

    Returns a single element of a matrix, row m, col n

  `get_block`(self: psi4.core.Matrix, rows: psi4.core.Slice, cols: psi4.core.Slice) → psi4.core.Matrix

    Get a matrix block

  `hermitivitize`(self: psi4.core.Matrix) → None

    Average off-diagonal element in-place

  `hermitize`(self: psi4.core.Matrix) → None

    Makes a real matrix symmetric by averaging the matrix and its transpose.

  `identity`(self: psi4.core.Matrix) → None

    Sets the matrix to the identity

  `invert`(self: psi4.core.Matrix) → None

    Computes the inverse of a real symmetric positive definite matrix

  `load`(*args, **kwargs)

    Overloaded function.

    1. load(self: psi4.core.Matrix, filename: str) -> None

    Loads a block matrix from an ASCII file (see tests/mints3 for format)

    2. load(self: psi4.core.Matrix, psio: psi4.core.IO, fileno: int, tocentry: str, nso: int) -> bool

    Load a matrix from a PSIO object from fileno with tocentry of size nso

    3. load(self: psi4.core.Matrix, psio: psi4.core.IO, fileno: int, savetype: psi4.core.SaveType=SaveType.LowerTriangle) -> None

    Load a matrix from a PSIO object from fileno and with toc position of the name of the matrix

  `load_mpqc`(self: psi4.core.Matrix, filename: str) → None

    Loads a matrix from an ASCII file in MPQC format

  `name`

    The name of the Matrix. Used in printing.

  `nirrep`(self: psi4.core.Matrix) → int

    Returns the number of irreps

  `np`

    View without only one irrep

  classmethod `np_read`(filename, prefix='')

    Reads the data from a NumPy compress file.

  `np_write`(filename=None, prefix='')

    Writes the irreped matrix to a NumPy zipped file.

    Can return the packed data for saving many matrices into the same file.

  `nph`

    View with irreps.

  `partial_cholesky_factorize`(self: psi4.core.Matrix, delta: float=0.0, throw_if_negative: bool=False) → psi4.core.Matrix

    Computes the fully pivoted partial Cholesky factorization of a real symmetric positive semidefinite matrix, to numerical precision delta

  `power`(self: psi4.core.Matrix, alpha: float, cutoff: float=1e-12) → psi4.core.Dimension

    Takes the matrix to the alpha power with precision cutoff

  `print_atom_vector`(self: psi4.core.Matrix, RMRoutfile: str='outfile') → None

    Print the matrix with atom labels, assuming it is an natom X 3 tensor

  `print_out`(self: psi4.core.Matrix) → None

    Prints the matrix to the output file

  `pseudoinverse`(self: psi4.core.Matrix, condition: float, nremoved: int) → psi4.core.Matrix

    Computes the matrix which is the conditioned pseudoinverse of this matrix

  `remove_symmetry`(self: psi4.core.Matrix, a: psi4.core.Matrix, transformer: psi4.core.Matrix) → None

    Remove symmetry from a matrix A with PetiteList::sotoao()

  `rms`(self: psi4.core.Matrix) → float

    Returns the rms of this matrix

  `rotate_columns`(self: psi4.core.Matrix, h: int, i: int, j: int, theta: float) → None

    Rotates columns i and j in irrep h by angle theta

  `rowdim`(self: psi4.core.Matrix) → psi4.core.Dimension

    Returns the rows per irrep array

  `rows`(self: psi4.core.Matrix, h: int=0) → int

    Returns the rows in irrep h

  `save`(self: psi4.core.Matrix, filename: str, append: bool=True, saveLowerTriangle: bool=True, saveSubBlocks: bool=False) → None

    Saves the matrix in ASCII format to filename, as symmetry blocks or full matrix

  `scale`(self: psi4.core.Matrix, a: float) → None

    Scales the matrix by the floating point value a

  `scale_column`(self: psi4.core.Matrix, h: int, n: int, a: float) → None

    Scales column n of irrep h by a

  `scale_row`(self: psi4.core.Matrix, h: int, m: int, a: float) → None

    Scales row m of irrep h by a

  `schmidt`(self: psi4.core.Matrix) → None

    Calls the libqt schmidt function

  `set`(*args, **kwargs)

    Overloaded function.

    1. set(self: psi4.core.Matrix, val: float) -> None

    Sets every element of a matrix to val

    2. set(self: psi4.core.Matrix, m: int, n: int, val: float) -> None

    Sets a single element of a matrix to val at row m, col n

    3. set(self: psi4.core.Matrix, h: int, m: int, n: int, val: float) -> None

    Sets a single element of a matrix, subblock h, row m, col n, with value val

  `set_block`(self: psi4.core.Matrix, rows: psi4.core.Slice, cols: psi4.core.Slice, block: psi4.core.Matrix) → None

    Set a matrix block

  `shape`

    Shape of the Psi4 data object

  `subtract`(self: psi4.core.Matrix, arg0: psi4.core.Matrix) → None

    Substract a matrix from this matrix

  `sum_of_squares`(self: psi4.core.Matrix) → float

    Returns the sum of the squares of this matrix

  `symmetrize_gradient`(self: psi4.core.Matrix, mol: psi::Molecule) → None

    Symmetrizes a gradient-like matrix (N,3) using information from a given molecule

  `symmetry`(self: psi4.core.Matrix) → int

    Returns the overall symmetry of the matrix

  `to_array`(copy=True, dense=False)

    Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply constructs a view.

    Parameters:

    - matrix (`Matrix` or `Vector`) – Pointers to which Psi4 core class should be used in the construction.
    - copy (bool, optional) – Copy the data if True, return a view otherwise
    - dense (bool, optional) – Converts irreped Psi4 objects to diagonally blocked dense arrays if True. Returns a list of arrays otherwise.

    Returns: | array – Returns either a list of np.array’s or the base array depending on options.
    Return type: | ndarray or list of ndarray

    Notes

    This is a generalized function to convert a Psi4 object to a NumPy array

    Examples

        >>> data = psi4.Matrix(3, 3)
        >>> data.to_array()
        [[ 0.  0.  0.]
         [ 0.  0.  0.]
         [ 0.  0.  0.]]

  `to_serial`()

    Converts an object with a .nph accessor to a serialized dictionary

  `trace`(self: psi4.core.Matrix) → float

    Returns the trace of the matrix

  `transform`(*args, **kwargs)

    Overloaded function.

    1. transform(self: psi4.core.Matrix, transformer: psi4.core.Matrix) -> None

    Transform this matrix with transformer

    2. transform(self: psi4.core.Matrix, a: psi4.core.Matrix, transformer: psi4.core.Matrix) -> None

    Transform A with transformer

  `transpose`(self: psi4.core.Matrix) → psi4.core.Matrix

    Creates a new matrix that is the transpose of this matrix

  `transpose_this`(self: psi4.core.Matrix) → None

    Transpose the matrix in-place

  static `triplet`(A, B, C, transA, transB, transC)
  `vector_dot`(self: psi4.core.Matrix, rhs: psi4.core.Matrix) → float

    Returns the vector dot product of this with rhs

  `zero`(self: psi4.core.Matrix) → None

    Zero all elements of the matrix

  `zero_diagonal`(self: psi4.core.Matrix) → None

    Zero the diagonal of the matrix

  `zero_lower`(self: psi4.core.Matrix) → None

    Zero the lower triangle

  `zero_upper`(self: psi4.core.Matrix) → None

    Zero the upper triangle

class `psi4.core.``MatrixFactory`

  Bases: `pybind11_builtins.pybind11_object`

  Creates Matrix objects

  `create_matrix`(*args, **kwargs)

    Overloaded function.

    1. create_matrix(self: psi4.core.MatrixFactory) -> psi4.core.Matrix

    Returns a new matrix object with default dimensions

    2. create_matrix(self: psi4.core.MatrixFactory, arg0: str) -> psi4.core.Matrix

    Returns a new Matrix object named name with default dimensions

class `psi4.core.``MemDFJK`

  Bases: `psi4.core.JK`

  docstring

  `C_add`(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
  `C_clear`(self: psi4.core.JK) → None
  `C_left_add`(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
  `C_right_add`(self: psi4.core.JK, arg0: psi4.core.Matrix) → None
  `D`(self: psi4.core.JK) → List[psi4.core.Matrix]
  `J`(self: psi4.core.JK) → List[psi4.core.Matrix]
  `K`(self: psi4.core.JK) → List[psi4.core.Matrix]
  `basisset`(self: psi4.core.JK) → psi4.core.BasisSet
  static `build`(orbital_basis, aux=None, jk_type=None, do_wK=None, memory=None)

    Constructs a Psi4 JK object from an input basis.

    Parameters:

    - orbital_basis (`BasisSet`) – Orbital basis to use in the JK object.
    - aux (`BasisSet`, optional) – Optional auxiliary basis set for density-fitted tensors. Defaults to the DF_BASIS_SCF if set, otherwise the correspond JKFIT basis to the passed in orbital_basis.
    - jk_type (str, optional) – Type of JK object to build (DF, Direct, PK, etc). Defaults to the current global SCF_TYPE option.

    Returns: | Uninitialized JK object.
    Return type: | `JK`

    Example

    jk = psi4.core.JK.build(bas) jk.set_memory(int(5e8)) # 4GB of memory jk.initialize()

    …

    jk.C_left_add(matirx) jk.compute() jk.C_clear()

    …

  `build_JK`(*args, **kwargs)

    Overloaded function.

    1. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet) -> psi4.core.JK
    2. build_JK(arg0: psi4.core.BasisSet, arg1: psi4.core.BasisSet, arg2: bool, arg3: int) -> psi4.core.JK
  `compute`(self: psi4.core.JK) → None
  `dfh`(self: psi4.core.MemDFJK) → psi::DFHelper

    Return the DFHelper object.

  `finalize`(self: psi4.core.JK) → None
  `initialize`(self: psi4.core.JK) → None
  `memory_estimate`(self: psi4.core.JK) → int
  `name`(self: psi4.core.JK) → str
  `print_header`(self: psi4.core.JK) → None

    docstring

  `set_cutoff`(self: psi4.core.JK, arg0: float) → None
  `set_do_J`(self: psi4.core.JK, arg0: bool) → None
  `set_do_K`(self: psi4.core.JK, arg0: bool) → None
  `set_do_wK`(self: psi4.core.JK, arg0: bool) → None
  `set_memory`(self: psi4.core.JK, arg0: int) → None
  `set_omega`(self: psi4.core.JK, arg0: float) → None
  `set_omp_nthread`(self: psi4.core.JK, arg0: int) → None
  `set_print`(self: psi4.core.JK, arg0: int) → None
  `wK`(self: psi4.core.JK) → List[psi4.core.Matrix]

class `psi4.core.``MintsHelper`

  Bases: `pybind11_builtins.pybind11_object`

  Computes integrals

  `ao_3coverlap`(*args, **kwargs)

    Overloaded function.

    1. ao_3coverlap(self: psi4.core.MintsHelper) -> psi4.core.Matrix

    3 Center overlap integrals

    2. ao_3coverlap(self: psi4.core.MintsHelper, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet) -> psi4.core.Matrix

    3 Center overalp 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.

    2. ao_ecp(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::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_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

    2. ao_eri(self: psi4.core.MintsHelper, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::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

    2. ao_f12(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::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

    2. ao_f12_scaled(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::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

    2. ao_f12_squared(self: psi4.core.MintsHelper, corr: psi::CorrelationFactor, bs1: psi::BasisSet, bs2: psi::BasisSet, bs3: psi::BasisSet, bs4: psi::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

    2. ao_kinetic(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

    AO mixed basis kinetic integrals

  `ao_nabla`(self: psi4.core.MintsHelper) → List[psi4.core.Matrix]

    Vector AO nabla integrals

  `ao_oei_deriv1`(self: psi4.core.MintsHelper, arg0: str, arg1: int) → List[psi4.core.Matrix]

    Gradient of AO basis OEI integrals: returns (3 * natoms) matrices

  `ao_oei_deriv2`(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: 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

    2. ao_overlap(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::BasisSet) -> psi4.core.Matrix

    AO mixed basis overlap integrals

  `ao_potential`(*args, **kwargs)

    Overloaded function.

    1. ao_potential(self: psi4.core.MintsHelper) -> psi4.core.Matrix

    AO potential integrals

    2. ao_potential(self: psi4.core.MintsHelper, arg0: psi::BasisSet, arg1: psi::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, arg0: int, arg1: 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) → psi::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

  `factory`(self: psi4.core.MintsHelper) → psi4.core.MatrixFactory

    Returns the Matrix factory being used

  `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_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

  `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, arg0: str, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix) → List[psi4.core.Matrix]

    Gradient of MO basis OEI integrals: returns (3 * natoms) matrices

  `mo_oei_deriv2`(self: psi4.core.MintsHelper, arg0: str, arg1: int, arg2: int, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → List[psi4.core.Matrix]

    Hessian of MO basis OEI integrals: returns (3 * natoms)^2 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, arg0: int, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → List[psi4.core.Matrix]

    Gradient of MO basis TEI integrals: returns (3 * natoms) matrices

  `mo_tei_deriv2`(self: psi4.core.MintsHelper, arg0: int, arg1: int, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix, arg5: 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

    2. 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) → psi::PetiteList

    Returns petite list, which transforms AO basis functions to SO’s

  `petite_list1`(self: psi4.core.MintsHelper, include_pure_transform: bool) → psi::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_print`(self: psi4.core.MintsHelper, arg0: int) → None

    Sets the print level

  `set_rel_basisset`(self: psi4.core.MintsHelper, rel_basis: psi::BasisSet) → None

    Sets the relativistic basis set

  `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) → 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) → 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) → psi::SOBasisSet

    Returns the SO basis set being used

class `psi4.core.``MoldenWriter`

  Bases: `pybind11_builtins.pybind11_object`

  Writes wavefunction information in molden format

  `write`(self: psi4.core.MoldenWriter, filename: str, Ca: psi4.core.Matrix, Cb: psi4.core.Matrix, Ea: psi4.core.Vector, Eb: psi4.core.Vector, OccA: psi4.core.Vector, OccB: psi4.core.Vector, dovirtual: bool) → None

    Writes wavefunction information in molden format

class `psi4.core.``MolecularGrid`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `blocks`(self: psi4.core.MolecularGrid) → List[psi4.core.BlockOPoints]

    Returns a list of blocks.

  `collocation_size`(self: psi4.core.MolecularGrid) → int

    Returns the total collocation size of all blocks.

  `max_functions`(self: psi4.core.MolecularGrid) → int

    Returns the maximum number of functions in a block.

  `max_points`(self: psi4.core.MolecularGrid) → int

    Returns the maximum number of points in a block.

  `npoints`(self: psi4.core.MolecularGrid) → int

    Returns the number of grid points.

  `orientation`(self: psi4.core.MolecularGrid) → psi4.core.Matrix

    Returns the orientation of the grid.

  `print`(self: psi4.core.MolecularGrid, arg0: str, arg1: int) → None

    Prints grid information.

class `psi4.core.``Molecule`

  Bases: `pybind11_builtins.pybind11_object`

  Class to store the elements, coordinates, fragmentation pattern, basis sets, charge, multiplicity, etc. of a molecule.

  `B787`(ref_mol, do_plot=False, verbose=1, atoms_map=False, run_resorting=False, mols_align=False, run_to_completion=False, uno_cutoff=0.001, run_mirror=False)

    Finds shift, rotation, and atom reordering of concern_mol that best aligns with ref_mol.

    Wraps `qcdb.align.B787()` for `qcdb.Molecule` or `psi4.core.Molecule`. Employs the Kabsch, Hungarian, and Uno algorithms to exhaustively locate the best alignment for non-oriented, non-ordered structures.

    Parameters:

    - concern_mol (qcdb.Molecule or psi4.core.Molecule) – Molecule of concern, to be shifted, rotated, and reordered into best coincidence with ref_mol.
    - ref_mol (qcdb.Molecule or psi4.core.Molecule) – Molecule to match.
    - atoms_map (bool, optional) – Whether atom1 of ref_mol corresponds to atom1 of concern_mol, etc. If true, specifying True can save much time.
    - mols_align (bool, optional) – Whether ref_mol and concern_mol have identical geometries by eye (barring orientation or atom mapping) and expected final RMSD = 0. If True, procedure is truncated when RMSD condition met, saving time.
    - do_plot (bool, optional) – Pops up a mpl plot showing before, after, and ref geometries.
    - run_to_completion (bool, optional) – Run reorderings to completion (past RMSD = 0) even if unnecessary because mols_align=True. Used to test worst-case timings.
    - run_resorting (bool, optional) – Run the resorting machinery even if unnecessary because atoms_map=True.
    - uno_cutoff (float, optional) – TODO
    - run_mirror (bool, optional) – Run alternate geometries potentially allowing best match to ref_mol from mirror image of concern_mol. Only run if system confirmed to be nonsuperimposable upon mirror reflection.

    Returns:

    First item is RMSD [A] between ref_mol and the optimally aligned geometry computed. Second item is a AlignmentMill namedtuple with fields (shift, rotation, atommap, mirror) that prescribe the transformation from concern_mol and the optimally aligned geometry. Third item is a crude charge-, multiplicity-, fragment-less Molecule at optimally aligned (and atom-ordered) geometry. Return type determined by concern_mol type.

    Return type: | float, tuple, qcdb.Molecule or psi4.core.Molecule

  `BFS`(seed_atoms=None, bond_threshold=1.2, return_arrays=False, return_molecules=False, return_molecule=False)

    Detect fragments among real atoms through a breadth-first search (BFS) algorithm.

    Parameters:

    - self (qcdb.Molecule or psi4.core.Molecule) –
    - seed_atoms (list, optional) – List of lists of atoms (0-indexed) belonging to independent fragments. Useful to prompt algorithm or to define intramolecular fragments through border atoms. Example: [[1, 0], [2]]
    - bond_threshold (float, optional) – Factor beyond average of covalent radii to determine bond cutoff.
    - return_arrays (bool, optional) – If True, also return fragments as list of arrays.
    - return_molecules (bool, optional) – If True, also return fragments as list of Molecules.
    - return_molecule (bool, optional) – If True, also return one big Molecule with fragmentation encoded.

    Returns:

    - bfs_map (list of lists) – Array of atom indices (0-indexed) of detected fragments.
    - bfs_arrays (tuple of lists of ndarray, optional) – geom, mass, elem info per-fragment. Only provided if return_arrays is True.
    - bfs_molecules (list of qcdb.Molecule or psi4.core.Molecule, optional) – List of molecules, each built from one fragment. Center and orientation of fragments is fixed so orientation info from self is not lost. Loses chgmult and ghost/dummy info from self and contains default chgmult. Only provided if return_molecules is True. Returned are of same type as self.
    - bfs_molecule (qcdb.Molecule or psi4.core.Molecule, optional) – Single molecule with same number of real atoms as self with atoms reordered into adjacent fragments and fragment markers inserted. Loses ghost/dummy info from self; keeps total charge but not total mult. Only provided if return_molecule is True. Returned is of same type as self.

    Notes

    Relies upon van der Waals radii and so faulty for close (especially
      hydrogen-bonded) fragments. See seed_atoms.

    Any existing fragmentation info/chgmult encoded in self is lost.

    Original code from Michael S. Marshall, linear-scaling algorithm from Trent M. Parker, revamped by Lori A. Burns

  `Z`(self: psi4.core.Molecule, arg0: int) → float

    Nuclear charge of atom arg0 (0-indexed without dummies)

  `activate_all_fragments`(self: psi4.core.Molecule) → None

    Sets all fragments in the molecule to be active

  `add_atom`(self: psi4.core.Molecule, Z: float, x: float, y: float, z: float, symbol: str, mass: float, charge: float, label: str, A: int) → None

    Adds to self Molecule an atom with atomic number Z, Cartesian coordinates in Bohr (x, y, z), atomic symbol, mass, and charge, extended atomic label, and mass number A

  `atom_at_position`(*args, **kwargs)

    Overloaded function.

    1. atom_at_position(self: psi4.core.Molecule, coord: float, tol: float) -> int

    Tests to see if an atom is at the position coord with a given tolerance tol

    2. atom_at_position(self: psi4.core.Molecule, coord: List[float[3]], tol: float) -> int

    Tests to see if an atom is at the position coord with a given tolerance tol

  `basis_on_atom`(self: psi4.core.Molecule, arg0: int) → str

    Gets the label of the orbital basis set on a given atom arg0

  `center_of_mass`(self: psi4.core.Molecule) → psi4.core.Vector3

    Computes center of mass of molecule (does not translate molecule)

  `charge`(self: psi4.core.Molecule, atom: int) → float

    Gets charge of atom (0-indexed without dummies)

  `clone`(self: psi4.core.Molecule) → psi4.core.Molecule

    Returns a new Molecule identical to arg1

  `com_fixed`(self: psi4.core.Molecule) → bool

    Gets whether or not center of mass is fixed

  `comment`(self: psi4.core.Molecule) → str

    Gets molecule comment

  `connectivity`(self: psi4.core.Molecule) → List[Tuple[int, int, float]]

    Gets molecule connectivity

  `create_psi4_string_from_molecule`(self: psi4.core.Molecule) → str

    Gets a string re-expressing in input format the current state of the molecule.Contains Cartesian geometry info, fragmentation, charges and multiplicities, and any frame restriction.

  `deactivate_all_fragments`(self: psi4.core.Molecule) → None

    Sets all fragments in the molecule to be inactive

  `distance_matrix`(self: psi4.core.Molecule) → psi4.core.Matrix

    Returns Matrix of interatom distances

  `extract_subsets`(*args, **kwargs)

    Overloaded function.

    1. extract_subsets(self: psi4.core.Molecule, arg0: List[int], arg1: List[int]) -> psi4.core.Molecule

    Returns copy of self with arg0 fragments Real and arg1 fragments Ghost

    2. extract_subsets(self: psi4.core.Molecule, arg0: List[int], arg1: int) -> psi4.core.Molecule

    Returns copy of self with arg0 fragments Real and arg1 fragment Ghost

    3. extract_subsets(self: psi4.core.Molecule, arg0: int, arg1: List[int]) -> psi4.core.Molecule

    Returns copy of self with arg0 fragment Real and arg1 fragments Ghost

    4. extract_subsets(self: psi4.core.Molecule, arg0: int, arg1: int) -> psi4.core.Molecule

    Returns copy of self with arg0 fragment Real and arg1 fragment Ghost

    5. extract_subsets(self: psi4.core.Molecule, arg0: List[int]) -> psi4.core.Molecule

    Returns copy of self with arg0 fragments Real

    6. extract_subsets(self: psi4.core.Molecule, arg0: int) -> psi4.core.Molecule

    Returns copy of self with arg0 fragment Real

  `fZ`(self: psi4.core.Molecule, arg0: int) → float

    Nuclear charge of atom arg1 (0-indexed including dummies)

  `fcharge`(self: psi4.core.Molecule, atom: int) → float

    Gets charge of atom (0-indexed including dummies)

  `find_highest_point_group`(self: psi4.core.Molecule, tolerance: float=1e-08) → psi4.core.PointGroup

    Finds highest possible computational molecular point group

  `find_point_group`(self: psi4.core.Molecule, tolerance: float=1e-08) → psi4.core.PointGroup

    Finds computational molecular point group, user can override this with the symmetry keyword

  `fix_com`(self: psi4.core.Molecule, arg0: bool) → None

    Sets whether to fix the Cartesian position, or to translate to the C.O.M.

  `fix_orientation`(self: psi4.core.Molecule, arg0: bool) → None

    Fix the orientation at its current frame

  `flabel`(self: psi4.core.Molecule, atom: int) → str

    Gets the original label of the atom arg0 as given in the input file (C2, H4)(0-indexed including dummies)

  `fmass`(self: psi4.core.Molecule, atom: int) → float

    Gets mass of atom (0-indexed including dummies)

  `form_symmetry_information`(self: psi4.core.Molecule, arg0: float) → None

    Uses the point group object obtain by calling point_group()

  `format_molecule_for_mol`()

    Returns a string of Molecule formatted for mol2.

    Written by Trent M. Parker 9 Jun 2014

  classmethod `from_arrays`(geom=None, elea=None, elez=None, elem=None, mass=None, real=None, elbl=None, name=None, units='Angstrom', input_units_to_au=None, fix_com=None, fix_orientation=None, fix_symmetry=None, fragment_separators=None, fragment_charges=None, fragment_multiplicities=None, molecular_charge=None, molecular_multiplicity=None, comment=None, provenance=None, connectivity=None, missing_enabled_return='error', tooclose=0.1, zero_ghost_fragments=False, nonphysical=False, mtol=0.001, verbose=1, return_dict=False)

    Construct Molecule from unvalidated arrays and variables.

    Light wrapper around `from_arrays()` that is a full-featured constructor to dictionary representa- tion of Molecule. This follows one step further to return Molecule instance.

    :param See `from_arrays()`.:

    Returns: |
    Return type: | `psi4.core.Molecule`

  `from_dict`(arg0: dict) → psi4.core.Molecule

    Returns a new Molecule constructed from python dictionary. In progress: name and capabilities should not be relied upon

  classmethod `from_schema`(molschema, return_dict=False, verbose=1)

    Construct Molecule from non-Psi4 schema.

    Light wrapper around `from_arrays()`.

    Parameters:

    - molschema (dict) – Dictionary form of Molecule following known schema.
    - return_dict (bool, optional) – Additionally return Molecule dictionary intermediate.
    - verbose (int, optional) – Amount of printing.

    Returns:

    - mol (`psi4.core.Molecule`)
    - molrec (dict, optional) – Dictionary representation of instance. Only provided if return_dict is True.

  classmethod `from_string`(molstr, dtype=None, name=None, fix_com=None, fix_orientation=None, fix_symmetry=None, return_dict=False, enable_qm=True, enable_efp=True, missing_enabled_return_qm='none', missing_enabled_return_efp='none', verbose=1)
  `fsymbol`(self: psi4.core.Molecule, atom: int) → str

    Gets the cleaned up label of atom (C2 => C, H4 = H) (0-indexed including dummies)

  `ftrue_atomic_number`(self: psi4.core.Molecule, atom: int) → int

    Gets atomic number of atom from element (0-indexed including dummies)

  `full_geometry`(self: psi4.core.Molecule) → psi4.core.Matrix

    Gets the geometry [Bohr] as a (Natom X 3) matrix of coordinates (including dummies)

  `full_pg_n`(self: psi4.core.Molecule) → int

    Gets n in Cnv, etc.; If there is no n (e.g. Td) it’s the highest-order rotation axis

  `fx`(self: psi4.core.Molecule, arg0: int) → float

    x position of atom arg0 (0-indexed including dummies in Bohr)

  `fy`(self: psi4.core.Molecule, arg0: int) → float

    y position of atom arg0 (0-indexed including dummies in Bohr)

  `fz`(self: psi4.core.Molecule, arg0: int) → float

    z position of atom arg0 (0-indexed including dummies in Bohr)

  `geometry`(self: psi4.core.Molecule) → psi4.core.Matrix

    Gets the geometry [Bohr] as a (Natom X 3) matrix of coordinates (excluding dummies)

  `get_fragment_charges`(self: psi4.core.Molecule) → List[int]

    Gets the charge of each fragment

  `get_fragment_multiplicities`(self: psi4.core.Molecule) → List[int]

    Gets the multiplicity of each fragment

  `get_fragment_types`(self: psi4.core.Molecule) → List[str]

    Returns a list describing how to handle each fragment {Real, Ghost, Absent}

  `get_fragments`(self: psi4.core.Molecule) → List[Tuple[int, int]]

    Returns list of pairs of atom ranges defining each fragment from parent molecule(fragments[frag_ind] = <Afirst,Alast+1>)

  `get_full_point_group`(self: psi4.core.Molecule) → str

    Gets point group name such as C3v or S8

  `get_full_point_group_with_n`(self: psi4.core.Molecule) → str

    Gets point group name such as Cnv or Sn

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

    Returns the value of variable arg0 in the structural variables list

  `inertia_tensor`(self: psi4.core.Molecule) → psi4.core.Matrix

    Returns intertial tensor

  `input_units_to_au`(self: psi4.core.Molecule) → float

    Returns unit conversion to [a0] for geometry

  `irrep_labels`(self: psi4.core.Molecule) → List[str]

    Returns Irreducible Representation symmetry labels

  `is_variable`(self: psi4.core.Molecule, arg0: str) → bool

    Checks if variable arg0 is in the structural variables list

  `label`(self: psi4.core.Molecule, atom: int) → str

    Gets the original label of the atom as given in the input file (C2, H4)(0-indexed without dummies)

  `mass`(self: psi4.core.Molecule, atom: int) → float

    Returns mass of atom (0-indexed)

  `mass_number`(self: psi4.core.Molecule, arg0: int) → int

    Mass number (A) of atom if known, else -1

  `molecular_charge`(self: psi4.core.Molecule) → int

    Gets the molecular charge

  `move_to_com`(self: psi4.core.Molecule) → None

    Moves molecule to center of mass

  `multiplicity`(self: psi4.core.Molecule) → int

    Gets the multiplicity (defined as 2Ms + 1)

  `nallatom`(self: psi4.core.Molecule) → int

    Number of real and dummy atoms

  `name`(self: psi4.core.Molecule) → str

    Gets molecule name

  `natom`(self: psi4.core.Molecule) → int

    Number of real atoms

  `nfragments`(self: psi4.core.Molecule) → int

    Gets the number of fragments in the molecule

  `nuclear_dipole`(*args, **kwargs)

    Overloaded function.

    1. nuclear_dipole(self: psi4.core.Molecule, arg0: psi4.core.Vector3) -> psi4.core.Vector3

    Gets the nuclear contribution to the dipole, with respect to a specified origin atg0

    2. nuclear_dipole(self: psi4.core.Molecule) -> psi4.core.Vector3

    Gets the nuclear contribution to the dipole, with respect to the origin

  `nuclear_repulsion_energy`(self: psi4.core.Molecule, dipole_field: List[float[3]]=[0.0, 0.0, 0.0]) → float

    Computes nuclear repulsion energy

  `nuclear_repulsion_energy_deriv1`(self: psi4.core.Molecule, dipole_field: List[float[3]]=[0.0, 0.0, 0.0]) → psi4.core.Matrix

    Returns first derivative of nuclear repulsion energy as a matrix (natom, 3)

  `nuclear_repulsion_energy_deriv2`(self: psi4.core.Molecule) → psi4.core.Matrix

    Returns second derivative of nuclear repulsion energy as a matrix (natom X 3, natom X 3)

  `orientation_fixed`(self: psi4.core.Molecule) → bool

    Get whether or not orientation is fixed

  `point_group`(self: psi4.core.Molecule) → psi4.core.PointGroup

    Returns the current point group object

  `print_bond_angles`(self: psi4.core.Molecule) → None

    Print the bond angle geometrical parameters

  `print_cluster`(self: psi4.core.Molecule) → None

    Prints the molecule in Cartesians in input units adding fragment separators

  `print_distances`(self: psi4.core.Molecule) → None

    Print the interatomic distance geometrical parameters

  `print_in_input_format`(self: psi4.core.Molecule) → None

    Prints the molecule as Cartesian or ZMatrix entries, just as inputted.

  `print_out`(self: psi4.core.Molecule) → None

    Prints the molecule in Cartesians in input units to output file

  `print_out_in_angstrom`(self: psi4.core.Molecule) → None

    Prints the molecule in Cartesians in Angstroms to output file

  `print_out_in_bohr`(self: psi4.core.Molecule) → None

    Prints the molecule in Cartesians in Bohr to output file

  `print_out_of_planes`(self: psi4.core.Molecule) → None

    Print the out-of-plane angle geometrical parameters to output file

  `print_rotational_constants`(self: psi4.core.Molecule) → None

    Print the rotational constants to output file

  `provenance`(self: psi4.core.Molecule) → Dict[str, str]

    Gets molecule provenance

  `reinterpret_coordentry`(self: psi4.core.Molecule, arg0: bool) → None

    Do reinterpret coordinate entries during update_geometry().

  `reset_point_group`(self: psi4.core.Molecule, arg0: str) → None

    Overrides symmetry from outside the molecule string

  `rotational_constants`(self: psi4.core.Molecule) → psi4.core.Vector

    Returns the rotational constants [cm^-1] of the molecule

  `rotational_symmetry_number`(self: psi4.core.Molecule) → int

    Returns number of unique orientations of the rigid molecule that only interchange identical atoms

  `rotor_type`(self: psi4.core.Molecule) → str

    Returns rotor type, e.g. ‘RT_ATOM’ or ‘RT_SYMMETRIC_TOP’

  `run_dftd3`(func=None, dashlvl=None, dashparam=None, dertype=None, verbose=1)

    Compute dispersion correction via Grimme’s DFTD3 program.

    Parameters:

    - func (str, optional) – Name of functional (func only, func & disp, or disp only) for which to compute dispersion (e.g., blyp, BLYP-D2, blyp-d3bj, blyp-d3(bj), hf+d). Any or all parameters initialized from dashcoeff[dashlvl][func] can be overwritten via dashparam.
    - dashlvl (str, optional) – Name of dispersion correction to be applied (e.g., d, D2, d3(bj), das2010). Must be key in dashcoeff or “alias” or “formal” to one.
    - dashparam (dict, optional) – Values for the same keys as dashcoeff[dashlvl][‘default’] used to override any or all values initialized by func. Extra parameters will error.
    - dertype (int or str, optional) – Maximum derivative level at which to run DFTD3. For large molecules, energy-only calculations can be significantly more efficient. Influences return values, see below.
    - verbose (int, optional) – Amount of printing.

    Returns:

    - energy (float) – When dertype=0, energy [Eh].
    - gradient (ndarray) – When dertype=1, (nat, 3) gradient [Eh/a0].
    - (energy, gradient) (tuple of float and ndarray) – When dertype=None, both energy [Eh] and (nat, 3) gradient [Eh/a0].

  `run_gcp`(func=None, dertype=None, verbose=False)

    Function to call Grimme’s GCP program https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/gcp/gcp to compute an a posteriori geometrical BSSE correction to self for several HF, generic DFT, and specific HF-3c and PBEh-3c method/basis combinations, func. Returns energy if dertype is 0, gradient if dertype is 1, else tuple of energy and gradient if dertype unspecified. The gcp executable must be independently compiled and found in `PATH` or `PSIPATH`. self may be either a qcdb.Molecule (sensibly) or a psi4.Molecule (works b/c psi4.Molecule has been extended by this method py-side and only public interface fns used) or a string that can be instantiated into a qcdb.Molecule.

  `save_string_xyz`(self: psi4.core.Molecule) → str

    Saves the string of an XYZ file to arg2

  `save_string_xyz_file`(self: psi4.core.Molecule) → str

    Saves an XYZ file to arg2

  `save_xyz_file`(self: psi4.core.Molecule, arg0: str, arg1: bool) → None

    Saves an XYZ file to arg0

  `schoenflies_symbol`(self: psi4.core.Molecule) → str

    Returns the Schoenflies symbol

  `scramble`(do_shift=True, do_rotate=True, do_resort=True, deflection=1.0, do_mirror=False, do_plot=False, run_to_completion=False, run_resorting=False, verbose=1)

    Tester for B787 by shifting, rotating, and atom shuffling ref_mol and checking that the aligner returns the opposite transformation.

    Parameters:

    - ref_mol (qcdb.Molecule or psi4.core.Molecule) – Molecule to perturb.
    - do_shift (bool or array-like, optional) – Whether to generate a random atom shift on interval [-3, 3) in each dimension (True) or leave at current origin. To shift by a specified vector, supply a 3-element list.
    - do_rotate (bool or array-like, optional) – Whether to generate a random 3D rotation according to algorithm of Arvo. To rotate by a specified matrix, supply a 9-element list of lists.
    - do_resort (bool or array-like, optional) – Whether to shuffle atoms (True) or leave 1st atom 1st, etc. (False). To specify shuffle, supply a nat-element list of indices.
    - deflection (float, optional) – If do_rotate, how random a rotation: 0.0 is no change, 0.1 is small perturbation, 1.0 is completely random.
    - do_mirror (bool, optional) – Whether to construct the mirror image structure by inverting y-axis.
    - do_plot (bool, optional) – Pops up a mpl plot showing before, after, and ref geometries.
    - run_to_completion (bool, optional) – By construction, scrambled systems are fully alignable (final RMSD=0). Even so, True turns off the mechanism to stop when RMSD reaches zero and instead proceed to worst possible time.
    - run_resorting (bool, optional) – Even if atoms not shuffled, test the resorting machinery.
    - verbose (int, optional) – Print level.

    Returns: |
    Return type: | None

  `set_active_fragment`(self: psi4.core.Molecule, arg0: int) → None

    Sets the specified fragment arg0 to be Real

  `set_active_fragments`(self: psi4.core.Molecule, arg0: List[int]) → None

    Sets the specified list arg0 of fragments to be Real

  `set_basis_all_atoms`(self: psi4.core.Molecule, arg0: str, arg1: str) → None

    Sets basis set arg0 to all atoms

  `set_basis_by_label`(self: psi4.core.Molecule, arg0: str, arg1: str, arg2: str) → None

    Sets basis set arg1 to all atoms with label (e.g., H4) arg0

  `set_basis_by_symbol`(self: psi4.core.Molecule, arg0: str, arg1: str, arg2: str) → None

    Sets basis set arg1 to all atoms with symbol (e.g., H) arg0

  `set_comment`(self: psi4.core.Molecule, arg0: str) → None

    Sets molecule comment

  `set_connectivity`(self: psi4.core.Molecule, arg0: List[Tuple[int, int, float]]) → None

    Sets molecule connectivity

  `set_full_geometry`(self: psi4.core.Molecule, arg0: psi4.core.Matrix) → None

    Sets the geometry, given a (Natom X 3) matrix arg0 of coordinates (in Bohr) (including dummies

  `set_geometry`(self: psi4.core.Molecule, arg0: psi4.core.Matrix) → None

    Sets the geometry, given a (Natom X 3) matrix arg0 of coordinates [a0] (excluding dummies)

  `set_ghost_fragment`(self: psi4.core.Molecule, arg0: int) → None

    Sets the specified fragment arg0 to be Ghost

  `set_ghost_fragments`(self: psi4.core.Molecule, arg0: List[int]) → None

    Sets the specified list arg0 of fragments to be Ghost

  `set_input_units_to_au`(self: psi4.core.Molecule, arg0: float) → None

    Sets unit conversion to [a0] for geometry

  `set_mass`(self: psi4.core.Molecule, atom: int, mass: float) → None

    Sets mass of atom (0-indexed) to mass (good for isotopic substitutions)

  `set_molecular_charge`(self: psi4.core.Molecule, arg0: int) → None

    Change the overall molecular charge. Setting in initial molecule string or constructor preferred.

  `set_multiplicity`(self: psi4.core.Molecule, arg0: int) → None

    Change the multiplicity (defined as 2S + 1). Setting in initial molecule string or constructor preferred.

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

    Sets molecule name

  `set_nuclear_charge`(self: psi4.core.Molecule, arg0: int, arg1: float) → None

    Set the nuclear charge of the given atom arg0 to the value arg1 (primarily for ECP).

  `set_point_group`(self: psi4.core.Molecule, arg0: psi4.core.PointGroup) → None

    Sets the molecular point group to the point group object arg0

  `set_provenance`(self: psi4.core.Molecule, arg0: Dict[str, str]) → None

    Sets molecule provenance

  `set_units`(self: psi4.core.Molecule, arg0: psi4.core.GeometryUnits) → None

    Sets units (Angstrom or Bohr) used to define the geometry. Imposes Psi4 physical constants conversion for input_units_to_au.

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

    Sets the value arg1 to the variable arg0 in the list of structure variables, then calls update_geometry()

  `symbol`(self: psi4.core.Molecule, atom: int) → str

    Gets the cleaned up label of atom (C2 => C, H4 = H) (0-indexed without dummies)

  `symmetrize`(self: psi4.core.Molecule, arg0: float) → None

    Finds the highest point Abelian point group within the specified tolerance, and forces the geometry to have that symmetry.

  `symmetry_from_input`(self: psi4.core.Molecule) → str

    Returns the symmetry specified in the input

  `to_arrays`(dummy=False, ghost_as_dummy=False)

    Exports coordinate info into NumPy arrays.

    Parameters:

    - dummy (bool, optional) – Whether or not to include dummy atoms in returned arrays.
    - ghost_as_dummy (bool, optional) – Whether or not to treat ghost atoms as dummies.

    Returns:

    - geom, mass, elem, elez, uniq (ndarray, ndarray, ndarray, ndarray, ndarray) – (nat, 3) geometry [a0]. (nat,) mass [u]. (nat,) element symbol. (nat,) atomic number. (nat,) hash of element symbol and mass. Note that coordinate, orientation, and element information is preserved but fragmentation, chgmult, and dummy/ghost is lost.
    - Usage
    - —–
    - geom, mass, elem, elez, uniq = molinstance.to_arrays()

  `to_dict`(force_c1=False, force_units=False, np_out=True)

    Serializes instance into Molecule dictionary.

  `to_schema`(dtype, units='Bohr')

    Serializes instance into dictionary according to schema dtype.

  `to_string`(dtype, units='Angstrom', atom_format=None, ghost_format=None, width=17, prec=12)

    Format a string representation of QM molecule.

  `translate`(self: psi4.core.Molecule, arg0: psi4.core.Vector3) → None

    Translates molecule by arg0

  `true_atomic_number`(self: psi4.core.Molecule, atom: int) → int

    Gets atomic number of atom from element (0-indexed without dummies)

  `units`(self: psi4.core.Molecule) → str

    Returns units used to define the geometry, i.e. ‘Angstrom’ or ‘Bohr’

  `update_geometry`(self: psi4.core.Molecule) → None

    Reevaluates the geometry with current variable values, orientation directives, etc. by clearing the atoms list and rebuilding it. Idempotent. Use liberally.Must be called after initial Molecule definition by string.

  `x`(self: psi4.core.Molecule, arg0: int) → float

    x position [Bohr] of atom arg0 (0-indexed without dummies)

  `xyz`(self: psi4.core.Molecule, i: int) → psi4.core.Vector3

    Return the Vector3 for atom i (0-indexed without dummies)

  `y`(self: psi4.core.Molecule, arg0: int) → float

    y position [Bohr] of atom arg0 (0-indexed without dummies)

  `z`(self: psi4.core.Molecule, arg0: int) → float

    z position [Bohr] of atom arg0 (0-indexed without dummies)

class `psi4.core.``MultipoleInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes arbitrary-order multipole integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``MultipoleSymmetry`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `create_matrices`(self: psi4.core.MultipoleSymmetry, arg0: str) → List[psi4.core.Matrix]

    docstring

class `psi4.core.``NBOWriter`

  Bases: `pybind11_builtins.pybind11_object`

  The Natural Bond Orbital Writer

  `write`(self: psi4.core.NBOWriter, filename: str) → None

    Write the natural bond orbitals to a file

class `psi4.core.``NablaInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes nabla integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``OEProp`

  Bases: `psi4.core.TaskListComputer`

  docstring

  `Exvals`(self: psi4.core.OEProp) → List[float]

    The x component of the field (in a.u.) at each grid point

  `Eyvals`(self: psi4.core.OEProp) → List[float]

    The y component of the field (in a.u.) at each grid point

  `Ezvals`(self: psi4.core.OEProp) → List[float]

    The z component of the field (in a.u.) at each grid point

  `Vvals`(self: psi4.core.OEProp) → List[float]

    The electrostatic potential (in a.u.) at each grid point

  `add`(self: psi4.core.OEProp, arg0: str) → None

    docstring

  `clear`(self: psi4.core.OEProp) → None

    docstring

  `compute`(self: psi4.core.OEProp) → None

    docstring

  `set_Da_ao`(self: psi4.core.OEProp, Da: psi::Matrix, symmetry: int=0) → None

    docstring

  `set_Da_mo`(self: psi4.core.OEProp, arg0: psi::Matrix) → None

    docstring

  `set_Da_so`(self: psi4.core.OEProp, arg0: psi::Matrix) → None

    docstring

  `set_Db_ao`(self: psi4.core.OEProp, Db: psi::Matrix, symmetry: int=0) → None

    docstring

  `set_Db_mo`(self: psi4.core.OEProp, arg0: psi::Matrix) → None

    docstring

  `set_Db_so`(self: psi4.core.OEProp, arg0: psi::Matrix) → None

    docstring

  `set_title`(self: psi4.core.TaskListComputer, arg0: str) → None

    docstring

  `valid_methods` = ['DIPOLE', 'QUADRUPOLE', 'MULLIKEN_CHARGES', 'LOWDIN_CHARGES', 'WIBERG_LOWDIN_INDICES', 'MAYER_INDICES', 'MAYER_INDICES', 'MO_EXTENTS', 'GRID_FIELD', 'GRID_ESP', 'ESP_AT_NUCLEI', 'NO_OCCUPATIONS']

class `psi4.core.``OneBodyAOInt`

  Bases: `pybind11_builtins.pybind11_object`

  Basis class for all one-electron integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``Options`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `add_array`(self: psi4.core.Options, arg0: str) → None

    add array option

  `add_bool`(self: psi4.core.Options, arg0: str, arg1: bool) → None

    add bool option

  `add_int`(self: psi4.core.Options, arg0: str, arg1: int) → None

    add int option

  `add_str`(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

    add string option

  `add_str_i`(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

    add string option

  `get_bool`(self: psi4.core.Options, arg0: str) → bool

    get boolean option

  `get_current_module`(self: psi4.core.Options) → str

    gets current module

  `get_double`(self: psi4.core.Options, arg0: str) → float

    get double option

  `get_int`(self: psi4.core.Options, arg0: str) → int

    get integer option

  `get_int_vector`(self: psi4.core.Options, arg0: str) → List[int]

    get int vector option

  `get_str`(*args, **kwargs)

    Overloaded function.

    1. get_str(self: psi4.core.Options, arg0: str) -> str

    get string option

    2. get_str(self: psi4.core.Options, arg0: str) -> str

    get string option

  `print_global_options`(self: psi4.core.Options) → None

    print the global, cross-module options

  `print_module_options`(self: psi4.core.Options) → None

    print global and local options prepared for current module

  `read_globals`(self: psi4.core.Options) → bool

    expert

  `set_array`(self: psi4.core.Options, arg0: str, arg1: str) → None

    set array option

  `set_bool`(self: psi4.core.Options, arg0: str, arg1: str, arg2: bool) → None

    set bool option

  `set_current_module`(self: psi4.core.Options, arg0: str) → None

    sets arg0 (all CAPS) as current module

  `set_double`(self: psi4.core.Options, arg0: str, arg1: str, arg2: float) → None

    set double option

  `set_int`(self: psi4.core.Options, arg0: str, arg1: str, arg2: int) → None

    set int option

  `set_read_globals`(self: psi4.core.Options, arg0: bool) → None

    expert

  `set_str`(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

    set string option

  `set_str_i`(self: psi4.core.Options, arg0: str, arg1: str, arg2: str) → None

    set string option

  `validate_options`(self: psi4.core.Options) → None

    validate options for arg0 module

class `psi4.core.``OrbitalSpace`

  Bases: `pybind11_builtins.pybind11_object`

  Contains information about the orbitals

  `C`(self: psi4.core.OrbitalSpace) → psi4.core.Matrix

    MO coefficient matrix, AO->MO or SO->MO transformation matrix

  `basisset`(self: psi4.core.OrbitalSpace) → psi::BasisSet

    The AO basis set used to create C

  `build_cabs_space`(orb_space: psi4.core.OrbitalSpace, ri_space: psi4.core.OrbitalSpace, linear_tol: float) → psi4.core.OrbitalSpace

    Given two spaces, it projects out one space from the other and returns the new spaces The first argument (orb_space) is the space to project out. The returned space will be orthogonal to this The second argument (ri_space) is the space that is being projected on. The returned space = this space - orb_space The third argument is the tolerance for linear dependencies

  `build_ri_space`(molecule: psi::Molecule, obs_key: str, aux_key: str, lindep_tol: float) → psi4.core.OrbitalSpace

    Given two basis sets, it merges the basis sets and then constructs an orthogonalized space with the same span. Linearly dependent orbitals are thrown out. The first argument, molecule, is the molecule to construct the basis for The second argument, obs_key, is the option keyword for orbital basis set ‘BASIS’ The third argument, aux_key, is the option keyword for auxiliery basis set ‘DF_BASIS_MP2’ The fourth argument, lindep_tol, is the tolerance for linear dependencies

  `dim`(self: psi4.core.OrbitalSpace) → psi4.core.Dimension

    MO dimensions

  `evals`(self: psi4.core.OrbitalSpace) → psi4.core.Vector

    Corresponding eigenvalues of the C matrix

  `id`(self: psi4.core.OrbitalSpace) → str

    Unique identifier

  `integral`(self: psi4.core.OrbitalSpace) → psi4.core.IntegralFactory

    The integral factory used to create C

  `name`(self: psi4.core.OrbitalSpace) → str

    Name of the orbital space

  `nirrep`(self: psi4.core.OrbitalSpace) → int

    Returns number of irreps

  `print_out`(self: psi4.core.OrbitalSpace) → None

    Print information about the orbital space to the output file

class `psi4.core.``OverlapInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes overlap integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``PMLocalizer`

  Bases: `psi4.core.Localizer`

  Performs Pipek-Mezey orbital localization

  `L`

    Localized orbital coefficients

  `U`

    Orbital rotation matrix

  `build`(arg0: str, arg1: psi4.core.BasisSet, arg2: psi4.core.Matrix) → psi4.core.Localizer

    Build the localization scheme

  `converged`

    Did the localization procedure converge?

  `localize`(self: psi4.core.Localizer) → None

    Perform the localization procedure

class `psi4.core.``PetiteList`

  Bases: `pybind11_builtins.pybind11_object`

  Handles symmetry transformations

  `aotoso`(self: psi4.core.PetiteList) → psi4.core.Matrix

    Return the AO->SO coefficient matrix

  `print`(self: psi4.core.PetiteList, arg0: str) → None

    Print to outfile

  `sotoao`(self: psi4.core.PetiteList) → psi4.core.Matrix

    Return the SO->AO coefficient matrix

class `psi4.core.``PointFunctions`

  Bases: `psi4.core.BasisFunctions`

  docstring

  `ansatz`(self: psi4.core.PointFunctions) → int

    docstring

  `basis_values`(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

    docstring

  `compute_functions`(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

    docstring

  `compute_points`(self: psi4.core.PointFunctions, block: psi::BlockOPoints, force_compute: bool=True) → None

    docstring

  `deriv`(self: psi4.core.BasisFunctions) → int

    docstring

  `max_functions`(self: psi4.core.BasisFunctions) → int

    docstring

  `max_points`(self: psi4.core.BasisFunctions) → int

    docstring

  `orbital_values`(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Matrix]

    docstring

  `point_values`(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Vector]

    docstring

  `print_out`(self: psi4.core.PointFunctions, out_fname: str='outfile', print: int=2) → None

    docstring

  `set_ansatz`(self: psi4.core.PointFunctions, arg0: int) → None

    docstring

  `set_deriv`(self: psi4.core.BasisFunctions, arg0: int) → None

    docstring

  `set_pointers`(*args, **kwargs)

    Overloaded function.

    1. set_pointers(self: psi4.core.PointFunctions, arg0: psi4.core.Matrix) -> None

    docstring

    2. set_pointers(self: psi4.core.PointFunctions, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) -> None

    docstring

class `psi4.core.``PointGroup`

  Bases: `pybind11_builtins.pybind11_object`

  Contains information about the point group

  `bits`(self: psi4.core.PointGroup) → int

    Return the bit representation of the point group

  `char_table`(self: psi4.core.PointGroup) → psi::CharacterTable

    Return the CharacterTable of the point group

  `order`(self: psi4.core.PointGroup) → int

    Return the order of the point group

  `symbol`(self: psi4.core.PointGroup) → str

    Returns Schoenflies symbol for point group

class `psi4.core.``PotentialInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes potential integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``PrimitiveType`

  Bases: `pybind11_builtins.pybind11_object`

  May be Normalized or Unnormalized

  `Normalized` = PrimitiveType.Normalized
  `Unnormalized` = PrimitiveType.Unnormalized

class `psi4.core.``Prop`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

class `psi4.core.``PseudospectralInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes pseudospectral integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``PsiReturnType`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `Balk` = PsiReturnType.Balk
  `EndLoop` = PsiReturnType.EndLoop
  `Failure` = PsiReturnType.Failure
  `Success` = PsiReturnType.Success

class `psi4.core.``QuadrupoleInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes quadrupole integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``RHF`

  Bases: `psi4.core.HF`

  docstring

  `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`()

class `psi4.core.``RKSFunctions`

  Bases: `psi4.core.PointFunctions`

  docstring

  `ansatz`(self: psi4.core.PointFunctions) → int

    docstring

  `basis_values`(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

    docstring

  `compute_functions`(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

    docstring

  `compute_points`(self: psi4.core.PointFunctions, block: psi::BlockOPoints, force_compute: bool=True) → None

    docstring

  `deriv`(self: psi4.core.BasisFunctions) → int

    docstring

  `max_functions`(self: psi4.core.BasisFunctions) → int

    docstring

  `max_points`(self: psi4.core.BasisFunctions) → int

    docstring

  `orbital_values`(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Matrix]

    docstring

  `point_values`(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Vector]

    docstring

  `print_out`(self: psi4.core.PointFunctions, out_fname: str='outfile', print: int=2) → None

    docstring

  `set_ansatz`(self: psi4.core.PointFunctions, arg0: int) → None

    docstring

  `set_deriv`(self: psi4.core.BasisFunctions, arg0: int) → None

    docstring

  `set_pointers`(*args, **kwargs)

    Overloaded function.

    1. set_pointers(self: psi4.core.PointFunctions, arg0: psi4.core.Matrix) -> None

    docstring

    2. set_pointers(self: psi4.core.PointFunctions, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) -> None

    docstring

class `psi4.core.``ROHF`

  Bases: `psi4.core.HF`

  docstring

  `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.ROHF, basis: psi4.core.BasisSet) → psi4.core.ROHF

    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`()
  `moFa`(self: psi4.core.ROHF) → psi4.core.Matrix

    docstring

  `moFb`(self: psi4.core.ROHF) → psi4.core.Matrix

    docstring

  `moFeff`(self: psi4.core.ROHF) → psi4.core.Matrix

    docstring

  `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`()

class `psi4.core.``SADGuess`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `Ca`(self: psi4.core.SADGuess) → psi4.core.Matrix
  `Cb`(self: psi4.core.SADGuess) → psi4.core.Matrix
  `Da`(self: psi4.core.SADGuess) → psi4.core.Matrix
  `Db`(self: psi4.core.SADGuess) → psi4.core.Matrix
  `build_SAD`(arg0: psi4.core.BasisSet, arg1: List[psi4.core.BasisSet]) → psi4.core.SADGuess
  `compute_guess`(self: psi4.core.SADGuess) → None
  `set_atomic_fit_bases`(self: psi4.core.SADGuess, arg0: List[psi4.core.BasisSet]) → None
  `set_debug`(self: psi4.core.SADGuess, arg0: int) → None
  `set_print`(self: psi4.core.SADGuess, arg0: int) → None

class `psi4.core.``SOBasisSet`

  Bases: `pybind11_builtins.pybind11_object`

  An SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.

  `petite_list`(self: psi4.core.SOBasisSet) → psi4.core.PetiteList

    Return the PetiteList object used in creating this SO basis

class `psi4.core.``SOMCSCF`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `Ck`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) → psi4.core.Matrix
  `H_approx_diag`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `approx_solve`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `compute_AFock`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
  `compute_Hk`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
  `compute_Q`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → psi4.core.Matrix
  `compute_Qk`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix) → psi4.core.Matrix
  `current_AFock`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `current_IFock`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `current_ci_energy`(self: psi4.core.SOMCSCF) → float
  `current_docc_energy`(self: psi4.core.SOMCSCF) → float
  `current_total_energy`(self: psi4.core.SOMCSCF) → float
  `form_rotation_matrix`(self: psi4.core.SOMCSCF, x: psi4.core.Matrix, order: int=2) → psi4.core.Matrix
  `gradient`(self: psi4.core.SOMCSCF) → psi4.core.Matrix
  `gradient_rms`(self: psi4.core.SOMCSCF) → float
  `rhf_energy`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → float
  `solve`(self: psi4.core.SOMCSCF, arg0: int, arg1: float, arg2: bool) → psi4.core.Matrix
  `update`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix, arg2: psi4.core.Matrix, arg3: psi4.core.Matrix, arg4: psi4.core.Matrix) → None
  `zero_redundant`(self: psi4.core.SOMCSCF, arg0: psi4.core.Matrix) → None

class `psi4.core.``SalcComponent`

  Bases: `pybind11_builtins.pybind11_object`

  Component of a Cartesian displacement SALC in the basis of atomic displacements.

  `atom`

    The index of the atom being displaced. 0-indexed.

  `coef`

    The coefficient of the displacement

  `xyz`

    The direction of the displacement, given by x as 0, y as 1, z as 2.

class `psi4.core.``SaveType`

  Bases: `pybind11_builtins.pybind11_object`

  The layout of the matrix for saving

  `Full` = SaveType.Full
  `LowerTriangle` = SaveType.LowerTriangle
  `SubBlocks` = SaveType.SubBlocks

class `psi4.core.``ShellInfo`

  Bases: `pybind11_builtins.pybind11_object`

class `psi4.core.``Slice`

  Bases: `pybind11_builtins.pybind11_object`

  Slicing for Matrix and Vector objects

  `begin`(self: psi4.core.Slice) → psi4.core.Dimension

    Get the first element of this slice

  `end`(self: psi4.core.Slice) → psi4.core.Dimension

    Get the past-the-end element of this slice

class `psi4.core.``SuperFunctional`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `XC_build`(arg0: str, arg1: bool) → psi4.core.SuperFunctional

    Builds a SuperFunctional from a XC string.

  `add_c_functional`(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

    Add a correlation Functional.

  `add_x_functional`(self: psi4.core.SuperFunctional, arg0: psi::Functional) → None

    Add a exchange Functional.

  `allocate`(self: psi4.core.SuperFunctional) → None

    Allocates the vectors, should be called after ansatz or npoint changes.

  `ansatz`(self: psi4.core.SuperFunctional) → int

    SuperFunctional rung.

  `blank`() → psi4.core.SuperFunctional

    Initialize a blank SuperFunctional.

  `c_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of MP2 correlation.

  `c_functional`(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

    Returns the desired C Functional.

  `c_functionals`(self: psi4.core.SuperFunctional) → List[psi::Functional]

    Returns all C Functionals.

  `c_omega`(self: psi4.core.SuperFunctional) → float

    Range-seperated correlation parameter.

  `c_os_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of SS MP2 correlation.

  `c_ss_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of OS MP2 correlation.

  `citation`(self: psi4.core.SuperFunctional) → str

    SuperFunctional citation.

  `compute_functional`(self: psi4.core.SuperFunctional, arg0: Dict[str, psi4.core.Vector], arg1: int) → Dict[str, psi4.core.Vector]

    Computes the SuperFunctional.

  `deriv`(self: psi4.core.SuperFunctional) → int

    Maximum derivative to compute.

  `description`(self: psi4.core.SuperFunctional) → str

    The description of the SuperFunctional

  `grac_alpha`(self: psi4.core.SuperFunctional) → float

    GRAC Alpha.

  `grac_beta`(self: psi4.core.SuperFunctional) → float

    GRAC Beta.

  `grac_shift`(self: psi4.core.SuperFunctional) → float

    Shift of the bulk potenital.

  `is_c_hybrid`(self: psi4.core.SuperFunctional) → bool

    Requires MP2 correlation?

  `is_c_lrc`(self: psi4.core.SuperFunctional) → bool

    Contains range-seperated correlation?

  `is_c_scs_hybrid`(self: psi4.core.SuperFunctional) → bool

    Requires SCS-MP2 correlation?

  `is_gga`(self: psi4.core.SuperFunctional) → bool

    Is this a GGA?

  `is_libxc_func`(self: psi4.core.SuperFunctional) → bool

    A full SuperFunctional definition from LibXC.

  `is_meta`(self: psi4.core.SuperFunctional) → bool

    Is this a MGGA?

  `is_x_hybrid`(self: psi4.core.SuperFunctional) → bool

    Requires exact exchange?

  `is_x_lrc`(self: psi4.core.SuperFunctional) → bool

    Contains range-seperated exchange?

  `max_points`(self: psi4.core.SuperFunctional) → int

    Maximum number of grid points per block.

  `name`(self: psi4.core.SuperFunctional) → str

    The name of the SuperFunctional.

  `needs_grac`(self: psi4.core.SuperFunctional) → bool

    Does this functional need GRAC.

  `needs_vv10`(self: psi4.core.SuperFunctional) → bool

    Does this functional need VV10 dispersion.

  `needs_xc`(self: psi4.core.SuperFunctional) → bool

    Does this functional need XC quantities.

  `print_detail`(self: psi4.core.SuperFunctional, arg0: int) → None

    Prints all SuperFunctional information.

  `print_out`(self: psi4.core.SuperFunctional) → None

    Prints out functional details.

  `set_c_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of MP2 correlation.

  `set_c_omega`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the range-seperation correlation parameter.

  `set_c_os_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of OS MP2 correlation.

  `set_c_ss_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of SS MP2 correlation.

  `set_citation`(self: psi4.core.SuperFunctional, arg0: str) → None

    Sets the SuperFunctional citation.

  `set_deriv`(self: psi4.core.SuperFunctional, arg0: int) → None

    Sets the derivative level.

  `set_description`(self: psi4.core.SuperFunctional, arg0: str) → None

    Sets the SuperFunctional description.

  `set_do_vv10`(self: psi4.core.SuperFunctional, arg0: bool) → None

    Sets whether to do VV10 correction.

  `set_grac_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the GRAC alpha parameter.

  `set_grac_beta`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the GRAC beta parameter.

  `set_grac_shift`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the GRAC bulk shift value.

  `set_lock`(self: psi4.core.SuperFunctional, arg0: bool) → None

    Locks the functional to prevent changes.

  `set_max_points`(self: psi4.core.SuperFunctional, arg0: int) → None

    Sets the maximum number of points.

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

    Sets the SuperFunctional name.

  `set_vv10_b`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the VV10 b parameter.

  `set_vv10_c`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the VV10 c parameter.

  `set_x_alpha`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the amount of exact global HF exchange.

  `set_x_beta`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets how much more long-range exchange than short-range exchange.

  `set_x_omega`(self: psi4.core.SuperFunctional, arg0: float) → None

    Sets the range-seperation exchange parameter.

  `test_functional`(self: psi4.core.SuperFunctional, arg0: psi4.core.Vector, arg1: psi4.core.Vector, arg2: psi4.core.Vector, arg3: psi4.core.Vector, arg4: psi4.core.Vector, arg5: psi4.core.Vector, arg6: psi4.core.Vector) → None

    Quick testing capabilities.

  `value`(self: psi4.core.SuperFunctional, arg0: str) → psi4.core.Vector

    Returns a given internal value.

  `values`(self: psi4.core.SuperFunctional) → Dict[str, psi4.core.Vector]

    Return all internal values.

  `vv10_b`(self: psi4.core.SuperFunctional) → float

    The VV10 b parameter.

  `vv10_c`(self: psi4.core.SuperFunctional) → float

    The VV10 c parameter.

  `x_alpha`(self: psi4.core.SuperFunctional) → float

    Amount of exact HF exchange.

  `x_beta`(self: psi4.core.SuperFunctional) → float

    Amount of exact HF exchange.

  `x_functional`(self: psi4.core.SuperFunctional, arg0: str) → psi::Functional

    Returns the desired X Functional.

  `x_functionals`(self: psi4.core.SuperFunctional) → List[psi::Functional]

    Returns all X Functionals.

  `x_omega`(self: psi4.core.SuperFunctional) → float

    Range-seperated exchange parameter.

class `psi4.core.``SymmetryOperation`

  Bases: `pybind11_builtins.pybind11_object`

  Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.

  `E`(self: psi4.core.SymmetryOperation) → None

    Set equal to E

  `c2_x`(self: psi4.core.SymmetryOperation) → None

    Set equal to C2 about the x axis

  `c2_y`(self: psi4.core.SymmetryOperation) → None

    Set equal to C2 about the y axis

  `c2_z`(self: psi4.core.SymmetryOperation) → None

    Set equal to C2 about the z axis

  `i`(self: psi4.core.SymmetryOperation) → None

    Set equal to an inversion

  `matrix`(self: psi4.core.SymmetryOperation) → List[List[float[3]][3]]

    Return the matrix for the operation on Cartesians

  `operate`(self: psi4.core.SymmetryOperation, arg0: psi4.core.SymmetryOperation) → psi4.core.SymmetryOperation

    Performs the operation arg2 * arg1

  `rotate_n`(self: psi4.core.SymmetryOperation, arg0: int) → None

    Set equal to a clockwise rotation by 2pi/n

  `rotate_theta`(self: psi4.core.SymmetryOperation, arg0: float) → None

    Set equal to a clockwise rotation by theta

  `sigma_xy`(self: psi4.core.SymmetryOperation) → None

    Set equal to reflection in xy plane

  `sigma_xz`(self: psi4.core.SymmetryOperation) → None

    Set equal to reflection in xz plane

  `sigma_yz`(self: psi4.core.SymmetryOperation) → None

    Set equal to reflection in yz plane

  `trace`(self: psi4.core.SymmetryOperation) → float

    Returns trace of transformation matrix

  `transform`(self: psi4.core.SymmetryOperation, arg0: psi4.core.SymmetryOperation) → psi4.core.SymmetryOperation

    Performs the transform arg2 * arg1 * arg2~

  `transpose`(self: psi4.core.SymmetryOperation) → None

    Performs transposition of matrix operation

  `unit`(self: psi4.core.SymmetryOperation) → None

    Set equal to a unit matrix

  `zero`(self: psi4.core.SymmetryOperation) → None

    Zero out the symmetry operation

class `psi4.core.``TaskListComputer`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `set_title`(self: psi4.core.TaskListComputer, arg0: str) → None

    docstring

class `psi4.core.``ThreeCenterOverlapInt`

  Bases: `pybind11_builtins.pybind11_object`

  Three center overlap integrals

  `compute_shell`(self: psi4.core.ThreeCenterOverlapInt, arg0: int, arg1: int, arg2: int) → None

    Compute the integrals of the form (a|b|c)

class `psi4.core.``TracelessQuadrupoleInt`

  Bases: `psi4.core.OneBodyAOInt`

  Computes traceless quadrupole integrals

  `basis`

    The basis set on center one

  `basis1`

    The basis set on center one

  `basis2`

    The basis set on center two

  `compute_shell`(self: psi4.core.OneBodyAOInt, arg0: int, arg1: int) → None

    Compute integrals between basis functions in the given shell pair

  `origin`

    The origin about which the one body ints are being computed.

class `psi4.core.``TwoBodyAOInt`

  Bases: `pybind11_builtins.pybind11_object`

  Two body integral base class

  `compute_shell`(self: psi4.core.TwoBodyAOInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

    Compute ERIs between 4 shells

class `psi4.core.``TwoElectronInt`

  Bases: `psi4.core.TwoBodyAOInt`

  Computes two-electron repulsion integrals

  `compute_shell`(self: psi4.core.TwoElectronInt, arg0: int, arg1: int, arg2: int, arg3: int) → int

    Compute ERIs between 4 shells

class `psi4.core.``UHF`

  Bases: `psi4.core.HF`

  docstring

  `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.UHF, basis: psi4.core.BasisSet) → psi4.core.UHF

    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`()

class `psi4.core.``UKSFunctions`

  Bases: `psi4.core.PointFunctions`

  docstring

  `ansatz`(self: psi4.core.PointFunctions) → int

    docstring

  `basis_values`(self: psi4.core.BasisFunctions) → Dict[str, psi4.core.Matrix]

    docstring

  `compute_functions`(self: psi4.core.BasisFunctions, arg0: psi::BlockOPoints) → None

    docstring

  `compute_points`(self: psi4.core.PointFunctions, block: psi::BlockOPoints, force_compute: bool=True) → None

    docstring

  `deriv`(self: psi4.core.BasisFunctions) → int

    docstring

  `max_functions`(self: psi4.core.BasisFunctions) → int

    docstring

  `max_points`(self: psi4.core.BasisFunctions) → int

    docstring

  `orbital_values`(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Matrix]

    docstring

  `point_values`(self: psi4.core.PointFunctions) → Dict[str, psi4.core.Vector]

    docstring

  `print_out`(self: psi4.core.PointFunctions, out_fname: str='outfile', print: int=2) → None

    docstring

  `set_ansatz`(self: psi4.core.PointFunctions, arg0: int) → None

    docstring

  `set_deriv`(self: psi4.core.BasisFunctions, arg0: int) → None

    docstring

  `set_pointers`(*args, **kwargs)

    Overloaded function.

    1. set_pointers(self: psi4.core.PointFunctions, arg0: psi4.core.Matrix) -> None

    docstring

    2. set_pointers(self: psi4.core.PointFunctions, arg0: psi4.core.Matrix, arg1: psi4.core.Matrix) -> None

    docstring

class `psi4.core.``VBase`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `Dao`(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None

    Returns internal AO density.

  `basis`(self: psi4.core.VBase) → psi4.core.BasisSet

    Returns the internal basis set.

  `build`(arg0: psi4.core.BasisSet, arg1: psi4.core.SuperFunctional, arg2: str) → psi4.core.VBase
  `build_collocation_cache`(self: psi4.core.VBase, arg0: int) → None

    Constructs a collocation cache to prevent recomputation.

  `clear_collocation_cache`(self: psi4.core.VBase) → None

    Clears the collocation cache.

  `compute_V`(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None

    doctsring

  `compute_Vx`(self: psi4.core.VBase, arg0: List[psi4.core.Matrix], arg1: List[psi4.core.Matrix]) → None

    doctsring

  `compute_gradient`(self: psi4.core.VBase) → psi4.core.Matrix

    Compute the DFT nuclear gradient contribution.

  `compute_hessain`(self: psi4.core.VBase) → psi4.core.Matrix

    Compute the DFT nuclear Hessian contribution.

  `finalize`(*args, **kwargs)

    Overloaded function.

    1. finalize(self: psi4.core.VBase) -> None

    doctsring

    2. finalize(self: psi4.core.VBase) -> None

    Finalizes the V object.

  `functional`(self: psi4.core.VBase) → psi4.core.SuperFunctional

    Returns the interal superfunctional.

  `get_block`(self: psi4.core.VBase, arg0: int) → psi::BlockOPoints

    Returns the requested BlockOPoints.

  `get_np_xyzw`()

    Returns the x, y, z, and weights of a grid as a tuple of NumPy array objects.

  `grid`(self: psi4.core.VBase) → psi::DFTGrid

    Returns the grid object.

  `initialize`(*args, **kwargs)

    Overloaded function.

    1. initialize(self: psi4.core.VBase) -> None

    doctsring

    2. initialize(self: psi4.core.VBase) -> None

    Initializes the V object.

  `nblocks`(self: psi4.core.VBase) → int

    Total number of blocks.

  `print_header`(self: psi4.core.VBase) → None

    Prints the objects header.

  `properties`(self: psi4.core.VBase) → List[psi::PointFunctions]

    Returns the properties computer.

  `quadrature_values`(self: psi4.core.VBase) → Dict[str, float]

    Returns the quadrature values.

  `set_D`(self: psi4.core.VBase, arg0: List[psi4.core.Matrix]) → None

    Sets the internal density.

  `set_debug`(self: psi4.core.VBase, arg0: int) → None

    Sets the debug level of the object.

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

    Sets the print level of the object.

class `psi4.core.``Vector`

  Bases: `pybind11_builtins.pybind11_object`

  Class for creating and manipulating vectors

  `array_interface`(self: psi4.core.Vector) → list
  `dim`(self: psi4.core.Vector, h: int=0) → int

    Returns the dimensions of the vector per irrep h

  `dimpi`(self: psi4.core.Vector) → psi4.core.Dimension

    Returns the Dimension object

  classmethod `from_array`(arr, name='New Matrix', dim1=None, dim2=None)

    Converts a numpy array or list of numpy arrays into a Psi4 Matrix (irreped if list).

    Parameters:

    - arr (array or list of arrays) – Numpy array or list of arrays to use as the data for a new core.Matrix
    - name (str) – Name to give the new core.Matrix
    - dim1 (list, tuple, or core.Dimension (optional)) – If a single dense numpy array is given, a dimension can be supplied to apply irreps to this array. Note that this discards all extra information given in the matrix besides the diagonal blocks determined by the passed dimension.
    - dim2 – Same as dim1 only if using a psi4.core.Dimension object.

    Returns: | matrix – Returns the given Psi4 object
    Return type: | `Matrix` or `Vector`

    Notes

    This is a generalized function to convert a NumPy array to a Psi4 object

    Examples

        >>> data = np.random.rand(20)
        >>> vector = array_to_matrix(data)

        >>> irrep_data = [np.random.rand(2, 2), np.empty(shape=(0,3)), np.random.rand(4, 4)]
        >>> matrix = array_to_matrix(irrep_data)
        >>> print matrix.rowspi().to_tuple()
        (2, 0, 4)

  classmethod `from_list`(x)
  classmethod `from_serial`(json_data)

    Converts serialized data to the correct Psi4 data type

  `get`(*args, **kwargs)

    Overloaded function.

    1. get(self: psi4.core.Vector, m: int) -> float

    Returns a single element value located at m

    2. get(self: psi4.core.Vector, h: int, m: int) -> float

    Returns a single element value located at m in irrep h

  `get_block`(self: psi4.core.Vector, slice: psi4.core.Slice) → psi4.core.Vector

    Get a vector block

  `name`

    The name of the Vector. Used in printing.

  `nirrep`(self: psi4.core.Vector) → int

    Returns the number of irreps

  `np`

    View without only one irrep

  classmethod `np_read`(filename, prefix='')

    Reads the data from a NumPy compress file.

  `np_write`(filename=None, prefix='')

    Writes the irreped matrix to a NumPy zipped file.

    Can return the packed data for saving many matrices into the same file.

  `nph`

    View with irreps.

  `print_out`(self: psi4.core.Vector) → None

    Prints the vector to the output file

  `scale`(self: psi4.core.Vector, sc: float) → None

    Scales the elements of a vector by sc

  `set`(*args, **kwargs)

    Overloaded function.

    1. set(self: psi4.core.Vector, m: int, val: float) -> None

    Sets a single element value located at m

    2. set(self: psi4.core.Vector, h: int, m: int, val: float) -> None

    Sets a single element value located at m in irrep h

  `set_block`(self: psi4.core.Vector, slice: psi4.core.Slice, block: psi4.core.Vector) → None

    Set a vector block

  `shape`

    Shape of the Psi4 data object

  `to_array`(copy=True, dense=False)

    Converts a Psi4 Matrix or Vector to a numpy array. Either copies the data or simply constructs a view.

    Parameters:

    - matrix (`Matrix` or `Vector`) – Pointers to which Psi4 core class should be used in the construction.
    - copy (bool, optional) – Copy the data if True, return a view otherwise
    - dense (bool, optional) – Converts irreped Psi4 objects to diagonally blocked dense arrays if True. Returns a list of arrays otherwise.

    Returns: | array – Returns either a list of np.array’s or the base array depending on options.
    Return type: | ndarray or list of ndarray

    Notes

    This is a generalized function to convert a Psi4 object to a NumPy array

    Examples

        >>> data = psi4.Matrix(3, 3)
        >>> data.to_array()
        [[ 0.  0.  0.]
         [ 0.  0.  0.]
         [ 0.  0.  0.]]

  `to_serial`()

    Converts an object with a .nph accessor to a serialized dictionary

class `psi4.core.``Vector3`

  Bases: `pybind11_builtins.pybind11_object`

  Class for vectors of length three, often Cartesian coordinate vectors, and their common operations

  `cross`(self: psi4.core.Vector3, arg0: psi4.core.Vector3) → psi4.core.Vector3

    Returns cross product of arg1 and arg2

  `distance`(self: psi4.core.Vector3, arg0: psi4.core.Vector3) → float

    Returns distance between two points represented by arg1 and arg2

  `dot`(self: psi4.core.Vector3, arg0: psi4.core.Vector3) → float

    Returns dot product of arg1 and arg2

  `norm`(self: psi4.core.Vector3) → float

    Returns Euclidean norm of arg1

  `normalize`(self: psi4.core.Vector3) → None

    Returns vector of unit length and arg1 direction

class `psi4.core.``VectorMatrix`

  Bases: `pybind11_builtins.pybind11_object`

  `append`(self: List[psi::Matrix], x: psi::Matrix) → None

    Add an item to the end of the list

  `count`(self: List[psi::Matrix], x: psi::Matrix) → int

    Return the number of times `x` appears in the list

  `extend`(self: List[psi::Matrix], L: List[psi::Matrix]) → None

    Extend the list by appending all the items in the given list

  `insert`(self: List[psi::Matrix], i: int, x: psi::Matrix) → None

    Insert an item at a given position.

  `pop`(*args, **kwargs)

    Overloaded function.

    1. pop(self: List[psi::Matrix]) -> psi::Matrix

    Remove and return the last item

    2. pop(self: List[psi::Matrix], i: int) -> psi::Matrix

    Remove and return the item at index `i`

  `remove`(self: List[psi::Matrix], x: psi::Matrix) → None

    Remove the first item from the list whose value is x. It is an error if there is no such item.

class `psi4.core.``Wavefunction`

  Bases: `pybind11_builtins.pybind11_object`

  docstring

  `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.

  `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.

  `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.

  `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.Wavefunction, basis: psi4.core.BasisSet) → psi4.core.Wavefunction

    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.

  `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.

  `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

  `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.

  `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.

  `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_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.

  `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.

  `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.

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

    Returns the reference wavefunction.

  `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.

  `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.

  `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_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_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_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.

  `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

  `variable`(key)
  `variables`()

`psi4.core.``adc`(arg0: psi::Wavefunction) → psi::Wavefunction

  Runs the ADC propagator code, for excited states.

`psi4.core.``array_variable`(arg0: str) → psi::Matrix

  Returns copy of the requested (case-insensitive) Matrix QC variable.

`psi4.core.``array_variables`() → Dict[str, psi::Matrix]

  Returns dictionary of all Matrix QC variables.

`psi4.core.``be_quiet`() → None

  Redirects output to /dev/null. To switch back to regular output mode, use reopen_outfile()

`psi4.core.``benchmark_blas1`(arg0: int, arg1: float) → None

  docstring

`psi4.core.``benchmark_blas2`(arg0: int, arg1: float) → None

  docstring

`psi4.core.``benchmark_blas3`(arg0: int, arg1: float, arg2: int) → None

  docstring

`psi4.core.``benchmark_disk`(arg0: int, arg1: float) → None

  docstring

`psi4.core.``benchmark_integrals`(arg0: int, arg1: float) → None

  docstring

`psi4.core.``benchmark_math`(arg0: float) → None

  docstring

`psi4.core.``ccdensity`(arg0: psi::Wavefunction) → float

  Runs the code to compute coupled cluster density matrices.

`psi4.core.``ccenergy`(arg0: psi::Wavefunction) → psi::Wavefunction

  Runs the coupled cluster energy code.

`psi4.core.``cceom`(arg0: psi::Wavefunction) → float

  Runs the equation of motion coupled cluster code, for excited states.

`psi4.core.``cchbar`(arg0: psi::Wavefunction) → None

  Runs the code to generate the similarity transformed Hamiltonian.

`psi4.core.``cclambda`(arg0: psi::Wavefunction) → psi::Wavefunction

  Runs the coupled cluster lambda equations code.

`psi4.core.``ccresponse`(arg0: psi::Wavefunction) → float

  Runs the coupled cluster response theory code.

`psi4.core.``cctransort`(arg0: psi::Wavefunction) → None

  Runs CCTRANSORT, which transforms and reorders integrals for use in the coupled cluster codes.

`psi4.core.``cctriples`(arg0: psi::Wavefunction) → float

  Runs the coupled cluster (T) energy code.

`psi4.core.``clean`() → None

  Function to remove scratch files. Call between independent jobs.

`psi4.core.``clean_options`() → None

  Function to reset options to clean state.

`psi4.core.``clean_variables`() → None

  Empties all PSI scalar and array variables that have been set internally.

`psi4.core.``close_outfile`() → None

  Closes the output file.

`psi4.core.``dcft`(arg0: psi::Wavefunction) → psi::Wavefunction

  Runs the density cumulant functional theory code.

`psi4.core.``del_array_variable`(arg0: str) → None

  Removes the requested (case-insensitive) Matrix QC variable.

`psi4.core.``del_scalar_variable`(arg0: str) → None

  Removes the requested (case-insensitive) double QC variable.

`psi4.core.``detci`(arg0: psi::Wavefunction) → psi::Wavefunction

  Runs the determinant-based configuration interaction code.

`psi4.core.``dfmp2`(arg0: psi::Wavefunction) → psi::Wavefunction

  Runs the DF-MP2 code.

`psi4.core.``dfocc`(arg0: psi::Wavefunction) → psi::Wavefunction

  Runs the density-fitted orbital optimized CC codes.

`psi4.core.``dmrg`(arg0: psi::Wavefunction) → float

  Runs the DMRG code.

`psi4.core.``doublet`(A: psi4.core.Matrix, B: psi4.core.Matrix, transA: bool=False, transB: bool=False) → psi4.core.Matrix

  Returns the multiplication of two matrices A and B, with options to transpose each beforehand

`psi4.core.``fcidump_tei_helper`(nirrep: int, restricted: bool, DPD_info: Dict[str, int], ints_tolerance: float, fname: str='INTDUMP') → None

  Write integrals to file in FCIDUMP format

`psi4.core.``finalize`() → None

`psi4.core.``flush_outfile`() → None

  Flushes the output file.

`psi4.core.``fnocc`(arg0: psi::Wavefunction) → psi::Wavefunction

  Runs the fno-ccsd(t)/qcisd(t)/mp4/cepa energy code

`psi4.core.``get_active_molecule`() → psi::Molecule

  Returns the currently active molecule object.

`psi4.core.``get_atomic_point_charges`() → psi::Vector

  Returns the most recently computed atomic point charges, as a double * object.

`psi4.core.``get_datadir`() → str

  Sets the path to shared text resources, PSIDATADIR

`psi4.core.``get_global_option`(arg0: str) → object

  Given a string of a keyword name arg1, returns the value associated with the keyword from the global options. Returns error if keyword is not recognized.

`psi4.core.``get_global_option_list`() → List[str]

  Returns a list of all global options.

`psi4.core.``get_legacy_gradient`() → psi::Matrix

  Returns the global gradient as a (nat, 3) `Matrix` object. FOR INTERNAL OPTKING USE ONLY.

`psi4.core.``get_legacy_molecule`() → psi::Molecule

  Returns the currently active molecule object.

`psi4.core.``get_local_option`(arg0: str, arg1: str) → object

  Given a string of a keyword name arg2 and a particular module arg1, returns the value associated with the keyword in the module options scope. Returns error if keyword is not recognized for the module.

`psi4.core.``get_memory`() → int

  Returns the amount of memory available to Psi (in bytes).

`psi4.core.``get_num_threads`() → int

  Returns the number of threads to use in SMP parallel computations.

`psi4.core.``get_option`(arg0: str, arg1: str) → object

  Given a string of a keyword name arg2 and a particular module arg1, returns the local value associated with the keyword if it’s been set, else the global value if it’s been set, else the local core.default value. Returns error if keyword is not recognized globally or if keyword is not recognized for the module.

`psi4.core.``get_options`() → psi::Options

  Get options

`psi4.core.``get_output_file`() → str

`psi4.core.``get_writer_file_prefix`(arg0: str) → str

  Returns the prefix to use for writing files for external programs.

`psi4.core.``git_version`() → str

  Returns the git version of this copy of Psi.

`psi4.core.``has_array_variable`(arg0: str) → bool

  Is the Matrix QC variable (case-insensitive) set?

`psi4.core.``has_global_option_changed`(arg0: str) → bool

  Returns boolean for whether the keyword arg1 has been touched in the global scope, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched in the global scope by the user.

`psi4.core.``has_local_option_changed`(arg0: str, arg1: str) → bool

  Returns boolean for whether the keyword arg2 has been touched in the scope of the specified module arg1, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched in the module scope by the user.

`psi4.core.``has_option_changed`(arg0: str, arg1: str) → bool

  Returns boolean for whether the option arg2 has been touched either locally to the specified module arg1 or globally, by either user or code. Notwithstanding, code is written such that in practice, this returns whether the option has been touched by the user.

`psi4.core.``has_scalar_variable`(arg0: str) → bool

  Is the double QC variable (case-insensitive) set?

`psi4.core.``initialize`() → bool

`psi4.core.``legacy_wavefunction`() → psi::Wavefunction

  Returns the current legacy_wavefunction object from the most recent computation.

`psi4.core.``mcscf`(arg0: psi::Wavefunction) → psi::Wavefunction

  Runs the MCSCF code, (N.B. restricted to certain active spaces).

`psi4.core.``mrcc_generate_input`(arg0: psi::Wavefunction, arg1: dict) → psi4.core.PsiReturnType

  Generates an input for Kallay’s MRCC code.

`psi4.core.``mrcc_load_densities`(arg0: psi::Wavefunction, arg1: dict) → psi4.core.PsiReturnType

  Reads in the density matrices from Kallay’s MRCC code.

`psi4.core.``occ`(arg0: psi::Wavefunction) → psi::Wavefunction

  Runs the orbital optimized CC codes.

`psi4.core.``opt_clean`() → None

  Cleans up the optimizer’s scratch files.

`psi4.core.``option_exists_in_module`(arg0: str, arg1: str) → bool

  Given a string of a keyword name arg1 and a particular module arg0, returns whether arg1 is a valid option for arg0.

`psi4.core.``optking`() → int

  Runs the geometry optimization / frequency analysis code.

`psi4.core.``outfile_name`() → str

  Returns the name of the output file.

`psi4.core.``plugin`(arg0: str, arg1: psi::Wavefunction) → psi::Wavefunction

  Call the plugin of name arg0. Returns the plugin code result.

`psi4.core.``plugin_close`(arg0: str) → None

  Close the plugin of name arg0.

`psi4.core.``plugin_close_all`() → None

  Close all open plugins.

`psi4.core.``plugin_load`(arg0: str) → int

  Load the plugin of name arg0. Returns 0 if not loaded, 1 if loaded, 2 if already loaded

`psi4.core.``prepare_options_for_module`(arg0: str) → None

  Sets the options module up to return options pertaining to the named argument (e.g. SCF).

`psi4.core.``print_global_options`() → None

  Prints the currently set global (all modules) options to the output file.

`psi4.core.``print_options`() → None

  Prints the currently set options (to the output file) for the current module.

`psi4.core.``print_out`(arg0: str) → None

  Prints a string (using sprintf-like notation) to the output file.

`psi4.core.``print_variables`() → None

  Prints all PSI variables that have been set internally.

`psi4.core.``psi_top_srcdir`() → str

  Returns the location of the source code.

`psi4.core.``psimrcc`(arg0: psi::Wavefunction) → float

  Runs the multireference coupled cluster code.

`psi4.core.``reopen_outfile`() → None

  Reopens the output file.

`psi4.core.``revoke_global_option_changed`(arg0: str) → None

  Given a string of a keyword name arg1, sets the has_changed attribute in the global options scope to false. Used in python driver when a function sets the value of an option. Before the function exits, this command is called on the option so that has_changed reflects whether the user (not the program) has touched the option.

`psi4.core.``revoke_local_option_changed`(arg0: str, arg1: str) → None

  Given a string of a keyword name arg2 and a particular module arg1, sets the has_changed attribute in the module options scope to false. Used in python driver when a function sets the value of an option. Before the function exits, this command is called on the option so that has_changed reflects whether the user (not the program) has touched the option.

`psi4.core.``run_gdma`(arg0: psi::Wavefunction, arg1: str) → float

  Runs the GDMA code.

`psi4.core.``sapt`(arg0: psi::Wavefunction, arg1: psi::Wavefunction, arg2: psi::Wavefunction) → float

  Runs the symmetry adapted perturbation theory code.

`psi4.core.``scalar_variable`(arg0: str) → float

  Returns the requested (case-insensitive) double QC variable.

`psi4.core.``scalar_variables`() → Dict[str, float]

  Returns dictionary of all double QC variables.

`psi4.core.``scatter`(arg0: psi::Molecule, arg1: float, arg2: list, arg3: list, arg4: list) → None

  New Scatter function.

`psi4.core.``scfgrad`(arg0: psi::Wavefunction) → psi::Matrix

  Run scfgrad, which is a specialized DF-SCF gradient program.

`psi4.core.``scfhess`(arg0: psi::Wavefunction) → psi::Matrix

  Run scfhess, which is a specialized DF-SCF hessian program.

`psi4.core.``set_active_molecule`(arg0: psi::Molecule) → None

  Activates a previously defined (in the input) molecule, by name.

`psi4.core.``set_array_variable`(arg0: str, arg1: psi::Matrix) → None

  Sets the requested (case-insensitive) Matrix QC variable.

`psi4.core.``set_datadir`(arg0: str) → None

  Returns the amount of memory available to Psi (in bytes).

`psi4.core.``set_global_option`(*args, **kwargs)

  Overloaded function.

  1. set_global_option(arg0: str, arg1: list) -> bool

  Sets value arg2 to array keyword arg1 for all modules.

  2. set_global_option(arg0: str, arg1: int) -> bool

  Sets value arg2 to integer keyword arg1 for all modules.

  3. set_global_option(arg0: str, arg1: float) -> bool

  Sets value arg2 to double keyword arg1 for all modules.

  4. set_global_option(arg0: str, arg1: str) -> bool

  Sets value arg2 to string keyword arg1 for all modules.

`psi4.core.``set_legacy_gradient`(arg0: psi::Matrix) → None

  Assigns the global gradient to the values in the (nat, 3) Matrix argument. FOR INTERNAL OPTKING USE ONLY.

`psi4.core.``set_legacy_molecule`(arg0: psi::Molecule) → None

  Activates a previously defined (in the input) molecule, by name.

`psi4.core.``set_legacy_wavefunction`(arg0: psi::Wavefunction) → None

  Returns the current legacy_wavefunction object from the most recent computation.

`psi4.core.``set_local_option`(*args, **kwargs)

  Overloaded function.

  1. set_local_option(arg0: str, arg1: str, arg2: list) -> bool

  Sets value arg3 to array keyword arg2 scoped only to a specific module arg1.

  2. set_local_option(arg0: str, arg1: str, arg2: int) -> bool

  Sets value arg3 to integer keyword arg2 scoped only to a specific module arg1.

  3. set_local_option(arg0: str, arg1: str, arg2: float) -> bool

  Sets value arg3 to double keyword arg2 scoped only to a specific module arg1.

  4. set_local_option(arg0: str, arg1: str, arg2: str) -> bool

  Sets value arg3 to string keyword arg2 scoped only to a specific module arg1.

`psi4.core.``set_local_option_python`(arg0: str, arg1: object) → None

  Sets an option to a Python object, but scoped only to a single module.

`psi4.core.``set_memory_bytes`(memory: int, quiet: bool=False) → None

  Sets the memory available to Psi (in bytes).

`psi4.core.``set_num_threads`(nthread: int, quiet: bool=False) → None

  Sets the number of threads to use in SMP parallel computations.

`psi4.core.``set_output_file`(*args, **kwargs)

  Overloaded function.

  1. set_output_file(arg0: str) -> None
  2. set_output_file(arg0: str, arg1: bool) -> None

`psi4.core.``set_parent_symmetry`(arg0: str) → None

  Sets the symmetry of the ‘parent’ (undisplaced) geometry, by Schoenflies symbol, at the beginning of a finite difference computation.

`psi4.core.``set_psi_file_prefix`(arg0: str) → None

`psi4.core.``set_scalar_variable`(arg0: str, arg1: float) → None

  Sets the requested (case-insensitive) double QC variable.

`psi4.core.``timer_off`(arg0: str) → None

  Stop timer of label argument

`psi4.core.``timer_on`(arg0: str) → None

  Start timer with argument as label

`psi4.core.``triplet`(A: psi4.core.Matrix, B: psi4.core.Matrix, C: psi4.core.Matrix, transA: bool=False, transB: bool=False, transC: bool=False) → psi4.core.Matrix

  Returns the multiplication of three matrics A, B, and C, with options to transpose each beforehand

`psi4.core.``tstart`() → None

  docstring

`psi4.core.``tstop`() → None

  docstring

`psi4.core.``version`() → str

  Returns the version ID of this copy of Psi.

### Functions

`DASUM`(arg0, arg1, arg2, arg3) | docstring
`DAXPY`(arg0, arg1, arg2, arg3, arg4, arg5, arg6) | docstring
`DCOPY`(arg0, arg1, arg2, arg3, arg4, arg5) | docstring
`DDOT`(arg0, arg1, arg2, arg3, arg4, arg5) | docstring
`DGBMV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DGEEV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DGEMM`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DGEMV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DGER`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DGETRF`(arg0, arg1, arg2, arg3, arg4, arg5) | docstring
`DGETRI`(arg0, arg1, arg2, arg3, arg4, arg5, arg6) | docstring
`DGETRS`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DNRM2`(arg0, arg1, arg2, arg3) | docstring
`DPOTRF`(arg0, arg1, arg2, arg3, arg4) | docstring
`DPOTRI`(arg0, arg1, arg2, arg3, arg4) | docstring
`DPOTRS`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DROT`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DSBMV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DSCAL`(arg0, arg1, arg2, arg3, arg4) | docstring
`DSWAP`(arg0, arg1, arg2, arg3, arg4, arg5) | docstring
`DSYEV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DSYMM`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DSYMV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DSYR`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DSYR2`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DSYR2K`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DSYRK`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DSYSV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DTBMV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DTBSV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DTRMM`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DTRMV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DTRSM`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`DTRSV`(arg0, arg1, arg2, arg3, arg4, arg5, …) | docstring
`IDAMAX`(arg0, arg1, arg2, arg3) | docstring
`adc`(arg0) | Runs the ADC propagator code, for excited states.
`array_variable`(arg0) | Returns copy of the requested (case-insensitive) Matrix QC variable.
`array_variables`() | Returns dictionary of all Matrix QC variables.
`be_quiet`() | Redirects output to /dev/null.
`benchmark_blas1`(arg0, arg1) | docstring
`benchmark_blas2`(arg0, arg1) | docstring
`benchmark_blas3`(arg0, arg1, arg2) | docstring
`benchmark_disk`(arg0, arg1) | docstring
`benchmark_integrals`(arg0, arg1) | docstring
`benchmark_math`(arg0) | docstring
`ccdensity`(arg0) | Runs the code to compute coupled cluster density matrices.
`ccenergy`(arg0) | Runs the coupled cluster energy code.
`cceom`(arg0) | Runs the equation of motion coupled cluster code, for excited states.
`cchbar`(arg0) | Runs the code to generate the similarity transformed Hamiltonian.
`cclambda`(arg0) | Runs the coupled cluster lambda equations code.
`ccresponse`(arg0) | Runs the coupled cluster response theory code.
`cctransort`(arg0) | Runs CCTRANSORT, which transforms and reorders integrals for use in the coupled cluster codes.
`cctriples`(arg0) | Runs the coupled cluster (T) energy code.
`clean`() | Function to remove scratch files.
`clean_options`() | Function to reset options to clean state.
`clean_variables`() | Empties all PSI scalar and array variables that have been set internally.
`close_outfile`() | Closes the output file.
`dcft`(arg0) | Runs the density cumulant functional theory code.
`del_array_variable`(arg0) | Removes the requested (case-insensitive) Matrix QC variable.
`del_scalar_variable`(arg0) | Removes the requested (case-insensitive) double QC variable.
`del_variable`(key) |
`detci`(arg0) | Runs the determinant-based configuration interaction code.
`dfmp2`(arg0) | Runs the DF-MP2 code.
`dfocc`(arg0) | Runs the density-fitted orbital optimized CC codes.
`dmrg`(arg0) | Runs the DMRG code.
`doublet`(A, B, transA, transB) | Returns the multiplication of two matrices A and B, with options to transpose each beforehand
`fcidump_tei_helper`(nirrep, restricted, …) | Write integrals to file in FCIDUMP format
`finalize`() |
`flush_outfile`() | Flushes the output file.
`fnocc`(arg0) | Runs the fno-ccsd(t)/qcisd(t)/mp4/cepa energy code
`get_active_molecule`() | Returns the currently active molecule object.
`get_array_variable`(key) |
`get_array_variables`() |
`get_atomic_point_charges`() | Returns the most recently computed atomic point charges, as a double * object.
`get_datadir`() | Sets the path to shared text resources, PSIDATADIR
`get_global_option`(arg0) | Given a string of a keyword name arg1, returns the value associated with the keyword from the global options.
`get_global_option_list`() | Returns a list of all global options.
`get_gradient`() |
`get_legacy_gradient`() | Returns the global gradient as a (nat, 3) `Matrix` object.
`get_legacy_molecule`() | Returns the currently active molecule object.
`get_local_option`(arg0, arg1) | Given a string of a keyword name arg2 and a particular module arg1, returns the value associated with the keyword in the module options scope.
`get_memory`() | Returns the amount of memory available to Psi (in bytes).
`get_num_threads`() | Returns the number of threads to use in SMP parallel computations.
`get_option`(arg0, arg1) | Given a string of a keyword name arg2 and a particular module arg1, returns the local value associated with the keyword if it’s been set, else the global value if it’s been set, else the local core.default value.
`get_options`() | Get options
`get_output_file`() |
`get_variable`(key) |
`get_variables`() |
`get_writer_file_prefix`(arg0) | Returns the prefix to use for writing files for external programs.
`git_version`() | Returns the git version of this copy of Psi.
`has_array_variable`(arg0) | Is the Matrix QC variable (case-insensitive) set?
`has_global_option_changed`(arg0) | Returns boolean for whether the keyword arg1 has been touched in the global scope, by either user or code.
`has_local_option_changed`(arg0, arg1) | Returns boolean for whether the keyword arg2 has been touched in the scope of the specified module arg1, by either user or code.
`has_option_changed`(arg0, arg1) | Returns boolean for whether the option arg2 has been touched either locally to the specified module arg1 or globally, by either user or code.
`has_scalar_variable`(arg0) | Is the double QC variable (case-insensitive) set?
`has_variable`(key) |
`initialize`() |
`legacy_wavefunction`() | Returns the current legacy_wavefunction object from the most recent computation.
`mcscf`(arg0) | Runs the MCSCF code, (N.B.
`mrcc_generate_input`(arg0, arg1) | Generates an input for Kallay’s MRCC code.
`mrcc_load_densities`(arg0, arg1) | Reads in the density matrices from Kallay’s MRCC code.
`occ`(arg0) | Runs the orbital optimized CC codes.
`opt_clean`() | Cleans up the optimizer’s scratch files.
`option_exists_in_module`(arg0, arg1) | Given a string of a keyword name arg1 and a particular module arg0, returns whether arg1 is a valid option for arg0.
`optking`() | Runs the geometry optimization / frequency analysis code.
`outfile_name`() | Returns the name of the output file.
`plugin`(arg0, arg1) | Call the plugin of name arg0.
`plugin_close`(arg0) | Close the plugin of name arg0.
`plugin_close_all`() | Close all open plugins.
`plugin_load`(arg0) | Load the plugin of name arg0.
`prepare_options_for_module`(arg0) | Sets the options module up to return options pertaining to the named argument (e.g.
`print_global_options`() | Prints the currently set global (all modules) options to the output file.
`print_options`() | Prints the currently set options (to the output file) for the current module.
`print_out`(arg0) | Prints a string (using sprintf-like notation) to the output file.
`print_variables`() | Prints all PSI variables that have been set internally.
`psi_top_srcdir`() | Returns the location of the source code.
`psimrcc`(arg0) | Runs the multireference coupled cluster code.
`reopen_outfile`() | Reopens the output file.
`revoke_global_option_changed`(arg0) | Given a string of a keyword name arg1, sets the has_changed attribute in the global options scope to false.
`revoke_local_option_changed`(arg0, arg1) | Given a string of a keyword name arg2 and a particular module arg1, sets the has_changed attribute in the module options scope to false.
`run_gdma`(arg0, arg1) | Runs the GDMA code.
`sapt`(arg0, arg1, arg2) | Runs the symmetry adapted perturbation theory code.
`scalar_variable`(arg0) | Returns the requested (case-insensitive) double QC variable.
`scalar_variables`() | Returns dictionary of all double QC variables.
`scatter`(arg0, arg1, arg2, arg3, arg4) | New Scatter function.
`scfgrad`(arg0) | Run scfgrad, which is a specialized DF-SCF gradient program.
`scfhess`(arg0) | Run scfhess, which is a specialized DF-SCF hessian program.
`set_active_molecule`(arg0) | Activates a previously defined (in the input) molecule, by name.
`set_array_variable`(arg0, arg1) | Sets the requested (case-insensitive) Matrix QC variable.
`set_datadir`(arg0) | Returns the amount of memory available to Psi (in bytes).
`set_global_option`(*args, **kwargs) | Overloaded function.
`set_global_option_python`(key, EXTERN) | This is a fairly hacky way to get around EXTERN issues.
`set_gradient`(val) |
`set_legacy_gradient`(arg0) | Assigns the global gradient to the values in the (nat, 3) Matrix argument.
`set_legacy_molecule`(arg0) | Activates a previously defined (in the input) molecule, by name.
`set_legacy_wavefunction`(arg0) | Returns the current legacy_wavefunction object from the most recent computation.
`set_local_option`(*args, **kwargs) | Overloaded function.
`set_local_option_python`(arg0, arg1) | Sets an option to a Python object, but scoped only to a single module.
`set_memory_bytes`(memory, quiet) | Sets the memory available to Psi (in bytes).
`set_num_threads`(nthread, quiet) | Sets the number of threads to use in SMP parallel computations.
`set_output_file`(*args, **kwargs) | Overloaded function.
`set_parent_symmetry`(arg0) | Sets the symmetry of the ‘parent’ (undisplaced) geometry, by Schoenflies symbol, at the beginning of a finite difference computation.
`set_psi_file_prefix`(arg0) |
`set_scalar_variable`(arg0, arg1) | Sets the requested (case-insensitive) double QC variable.
`set_variable`(key, val) |
`timer_off`(arg0) | Stop timer of label argument
`timer_on`(arg0) | Start timer with argument as label
`triplet`(A, B, C, transA, transB, transC) | Returns the multiplication of three matrics A, B, and C, with options to transpose each beforehand
`tstart`() | docstring
`tstop`() | docstring
`variable`(key) |
`variables`() |
`version`() | Returns the version ID of this copy of Psi.

### Classes

`AOShellCombinationsIterator` |
`AngularMomentumInt` | Computes angular momentum integrals
`BSVec` |
`BasisExtents` | docstring
`BasisFunctions` | docstring
`BasisSet` | Contains basis set information
`BlockOPoints` | docstring
`BoysLocalizer` | Performs Boys orbital localization
`CCWavefunction` | docstring
`CIVector` | docstring
`CIWavefunction` | docstring
`CUHF` | docstring
`CdSalc` | Cartesian displacement SALC
`CdSalcList` | Class for generating symmetry adapted linear combinations of Cartesian displacements
`CharacterTable` | Contains the character table of the point group
`CorrelationFactor` | docstring
`CorrelationTable` | Provides a correlation table between two point groups
`CubeProperties` | docstring
`DFEP2Wavefunction` | A density-fitted second-order Electron Propagator Wavefunction.
`DFHelper` | docstring
`DFSOMCSCF` | docstring
`DFTGrid` | docstring
`DFTensor` | docstring
`DIISManager` | docstring
`Deriv` | Computes gradients of wavefunctions
`DiagonalizeOrder` | Defines ordering of eigenvalues after diagonalization
`Dimension` | Initializes and defines Dimension Objects
`DipoleInt` | Computes dipole integrals
`DiskSOMCSCF` | docstring
`Dispersion` | docstring
`ERI` | Computes normal two electron reuplsion integrals
`ESPPropCalc` | ESPPropCalc gives access to routines calculating the ESP on a grid
`ElectricFieldInt` | Computes electric field integrals
`ElectrostaticInt` | Computes electrostatic integrals
`ErfComplementERI` | Computes ERF complement electron repulsion integrals
`ErfERI` | Computes ERF electron repulsion integrals
`ExternalPotential` | Stores external potential field, computes external potential matrix
`F12` | Computes F12 electron repulsion integrals
`F12DoubleCommutator` | Computes F12 Double Commutator electron repulsion integrals
`F12G12` | Computes F12G12 electron repulsion integrals
`F12Squared` | Computes F12 Squared electron repulsion integrals
`FCHKWriter` | Extracts information from a wavefunction object, and writes it to an FCHK file
`FDDS_Dispersion` | docstring
`FISAPT` | A Fragment-SAPT Wavefunction
`FittedSlaterCorrelationFactor` | docstring
`FittingMetric` | docstring
`FragmentType` | Fragment activation status
`Functional` | docstring
`GaussianShell` | Class containing information about basis functions
`GaussianType` | 0 if Cartesian, 1 if Pure
`GeometryUnits` | The units used to define the geometry
`HF` | docstring
`IO` | docstring
`IOManager` | PSIOManager is a class designed to be used as a static object to track all PSIO operations in a given PSI4 computation
`IntVector` | Class handling vectors with integer values
`IntegralFactory` | Computes integrals
`IntegralTransform` | IntegralTransform transforms one- and two-electron integrals within general spaces
`IrreducibleRepresentation` | An irreducible representation of the point group
`JK` | docstring
`KineticInt` | Computes kinetic integrals
`LaplaceDenominator` | docstring
`LibXCFunctional` | docstring
`Localizer` | Class containing orbital localization procedures
`MOSpace` | Defines orbital spaces in which to transform integrals
`MOWriter` | Writes the MOs
`Matrix` | Class for creating and manipulating matrices
`MatrixFactory` | Creates Matrix objects
`MemDFJK` | docstring
`MintsHelper` | Computes integrals
`MoldenWriter` | Writes wavefunction information in molden format
`MolecularGrid` | docstring
`Molecule` | Class to store the elements, coordinates, fragmentation pattern, basis sets, charge, multiplicity, etc.
`MultipoleInt` | Computes arbitrary-order multipole integrals
`MultipoleSymmetry` | docstring
`NBOWriter` | The Natural Bond Orbital Writer
`NablaInt` | Computes nabla integrals
`OEProp` | docstring
`OneBodyAOInt` | Basis class for all one-electron integrals
`Options` | docstring
`OrbitalSpace` | Contains information about the orbitals
`OverlapInt` | Computes overlap integrals
`PMLocalizer` | Performs Pipek-Mezey orbital localization
`PetiteList` | Handles symmetry transformations
`PointFunctions` | docstring
`PointGroup` | Contains information about the point group
`PotentialInt` | Computes potential integrals
`PrimitiveType` | May be Normalized or Unnormalized
`Prop` | docstring
`PseudospectralInt` | Computes pseudospectral integrals
`PsiReturnType` | docstring
`QuadrupoleInt` | Computes quadrupole integrals
`RHF` | docstring
`RKSFunctions` | docstring
`ROHF` | docstring
`SADGuess` | docstring
`SOBasisSet` | An SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.
`SOMCSCF` | docstring
`SalcComponent` | Component of a Cartesian displacement SALC in the basis of atomic displacements.
`SaveType` | The layout of the matrix for saving
`ShellInfo` |
`Slice` | Slicing for Matrix and Vector objects
`SuperFunctional` | docstring
`SymmetryOperation` | Class to provide a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.
`TaskListComputer` | docstring
`ThreeCenterOverlapInt` | Three center overlap integrals
`TracelessQuadrupoleInt` | Computes traceless quadrupole integrals
`TwoBodyAOInt` | Two body integral base class
`TwoElectronInt` | Computes two-electron repulsion integrals
`UHF` | docstring
`UKSFunctions` | docstring
`VBase` | docstring
`Vector` | Class for creating and manipulating vectors
`Vector3` | Class for vectors of length three, often Cartesian coordinate vectors, and their common operations
`VectorMatrix` |
`Wavefunction` | docstring

### Class Inheritance Diagram

## psi4.driver Package

`psi4.driver.``molecule_from_arrays`

  classmethod(function) -> method

  Convert a function to be a class method.

  A class method receives the class as implicit first argument, just like an instance method receives the instance. To declare a class method, use this idiom:

  > class C:

  >   @classmethod def f(cls, arg1, arg2, …):

  >   > …

  It can be called either on the class (e.g. C.f()) or on an instance (e.g. C().f()). The instance is ignored except for its class. If a class method is called for a derived class, the derived class object is passed as the implied first argument.

  Class methods are different than C++ or Java static methods. If you want those, see the staticmethod builtin.

`psi4.driver.``molecule_from_schema`

  classmethod(function) -> method

  Convert a function to be a class method.

  A class method receives the class as implicit first argument, just like an instance method receives the instance. To declare a class method, use this idiom:

  > class C:

  >   @classmethod def f(cls, arg1, arg2, …):

  >   > …

  It can be called either on the class (e.g. C.f()) or on an instance (e.g. C().f()). The instance is ignored except for its class. If a class method is called for a derived class, the derived class object is passed as the implied first argument.

  Class methods are different than C++ or Java static methods. If you want those, see the staticmethod builtin.

`psi4.driver.``molecule_from_string`

  classmethod(function) -> method

  Convert a function to be a class method.

  A class method receives the class as implicit first argument, just like an instance method receives the instance. To declare a class method, use this idiom:

  > class C:

  >   @classmethod def f(cls, arg1, arg2, …):

  >   > …

  It can be called either on the class (e.g. C.f()) or on an instance (e.g. C().f()). The instance is ignored except for its class. If a class method is called for a derived class, the derived class object is passed as the implied first argument.

  Class methods are different than C++ or Java static methods. If you want those, see the staticmethod builtin.

### Functions

`activate`(mol) | Function to set molecule object mol as the current active molecule.
`ancestor`(dir[, n]) | Get the nth ancestor of a directory.
`banner`(text[, type, width, strNotOutfile]) | Function to print text to output file in a banner of minimum width width and minimum three-line height for type = 1 or one-line height for type = 2.
`basis_helper`(block[, name, key, set_option]) | For PsiAPI mode, forms a basis specification function from block and associates it with keyword key under handle name.
`cbs`(func, label, **kwargs) | Function to define a multistage energy method from combinations of basis set extrapolations and delta corrections and condense the components into a minimum number of calculations.
`check_iwl_file_from_scf_type`(scf_type, wfn) | Ensures that a IWL file has been written based on input SCF type.
`compare_arrays`(expected, computed, digits, label) | Function to compare two numpy arrays.
`compare_csx`() | Function to validate energies in CSX files against PSIvariables.
`compare_cubes`(expected, computed, label) | Function to compare two cube files.
`compare_fcidumps`(expected, computed, label) | Function to compare two FCIDUMP files.
`compare_integers`(expected, computed, label) | Function to compare two integers.
`compare_matrices`(expected, computed, digits, …) | Function to compare two matrices.
`compare_strings`(expected, computed, label) | Function to compare two strings.
`compare_values`(expected, computed, digits, label) | Function to compare two values.
`compare_vectors`(expected, computed, digits, …) | Function to compare two vectors.
`compare_wavefunctions`(expected, computed[, …]) | Function to compare two wavefunctions.
`copy_file_from_scratch`(filename, prefix, …) | Function to move file out of scratch with correct naming convention.
`copy_file_to_scratch`(filename, prefix, …) | Function to move file into scratch with correct naming convention.
`create_plugin`(name, template) | Generate plugin in directory with sanitized name based upon template.
`csx2endict`() | Grabs the CSX file as a dictionary, encodes translation of PSI variables to XML blocks, gathers all available energies from CSX file into returned dictionary.
`cubeprop`(wfn, **kwargs) | Evaluate properties on a grid and generate cube files.
`dynamic_variable_bind`(cls) | Function to dynamically add extra members to the core.Molecule class.
`energies_from_fcidump`(intdump) |
`energy`(name, **kwargs) | Function to compute the single-point electronic energy.
`fchk`(wfn, filename) | Function to write wavefunction information in wfn to filename in Gaussian FCHK format.
`fcidump`(wfn[, fname, oe_ints]) | Save integrals to file in FCIDUMP format as defined in Comp.
`fcidump_from_file`(fname) | Function to read in a FCIDUMP file.
`find_approximate_string_matches`(seq1, …) | Find list of approximate (within max_distance) matches to string seq1 among options.
`freq`(name, **kwargs) | Function to compute harmonic vibrational frequencies.
`frequencies`(name, **kwargs) | Function to compute harmonic vibrational frequencies.
`frequency`(name, **kwargs) | Function to compute harmonic vibrational frequencies.
`gdma`(wfn[, datafile]) | Function to use wavefunction information in wfn and, if specified, additional commands in filename to run GDMA analysis.
`geometry`(geom[, name]) | Function to create a molecule object of name name from the geometry in string geom.
`getFromDict`(dataDict, mapList) |
`get_memory`() | Function to return the total memory allocation.
`gradient`(name, **kwargs) | Function complementary to :py:func:~driver.optimize().
`hessian`(name, **kwargs) | Function complementary to `frequency()`.
`join_path`(prefix, *args) |
`levenshtein`(seq1, seq2) | Compute the Levenshtein distance between two strings.
`molden`(wfn[, filename, density_a, …]) | Function to write wavefunction information in wfn to filename in molden format.
`molecule_from_arrays` | classmethod(function) -> method
`molecule_from_schema` | classmethod(function) -> method
`molecule_from_string` | classmethod(function) -> method
`molecule_get_attr`(self, name) | Function to redefine __getattr__ method of molecule class.
`molecule_set_attr`(self, name, value) | Function to redefine __setattr__ method of molecule class.
`oeprop`(wfn, *args, **kwargs) | Evaluate one-electron properties.
`opt`(name, **kwargs) | Function to perform a geometry optimization.
`optimize`(name, **kwargs) | Function to perform a geometry optimization.
`pcm_helper`(block) | Passes multiline string block to PCMSolver parser.
`print_stderr`(stuff) | Function to print stuff to standard error stream.
`print_stdout`(stuff) | Function to print stuff to standard output stream.
`process_input`(raw_input[, print_level]) | Function to preprocess raw input, the text of the input file, then parse it, validate it for format, and convert it into legitimate Python.
`prop`(*args, **kwargs) | Function to compute various properties.
`properties`(*args, **kwargs) | Function to compute various properties.
`sanitize_name`(name) | Function to return name in coded form, stripped of characters that confuse filenames, characters into lowercase, `+` into `p`, `*` into `s`, and `(`, `)`, `-`, & `,` into `_`.
`scf_helper`(name[, post_scf]) | Function serving as helper to SCF, choosing whether to cast up or just run SCF with a standard guess.
`scf_wavefunction_factory`(name, ref_wfn, …) | Builds the correct (R/U/RO/CU HF/KS) wavefunction from the provided information, sets relevant auxiliary basis sets on it, and prepares any empirical dispersion.
`set_memory`(inputval[, execute]) | Function to reset the total memory allocation.
`set_module_options`(module, options_dict) | Sets Psi4 module options from a module specification and input dictionary.
`set_options`(options_dict[, verbose]) | Sets Psi4 options from an input dictionary.
`success`(label) | Function to print a ‘label…PASSED’ line to screen.
`temp_circular_import_blocker`() |
`vibanal_wfn`(wfn[, hess, irrep, molecule, …]) | Function to perform analysis of a hessian or hessian block, specifically…
`write_eigenvalues`(eigs, mo_idx) | Prepare multi-line string with one-particle eigenvalues to be written to the FCIDUMP file.
`xml2dict`([filename]) | Read XML filename into nested OrderedDict-s.

### Classes

`CSXError`(msg) | Error called when CSX generation fails.
`ConvergenceError`(eqn_description, iteration) | Error called for problems with converging and iterative method.
`Dftd3Error`(msg) |
`EmpiricalDispersion`([name_hint, level_hint, …]) | Lightweight unification of empirical dispersion calculation modes.
`ManagedMethodError`(circs) |
`OptimizationConvergenceError`(…) | Error called for problems with geometry optimizer.
`ParsingError`(msg) | Error called for problems parsing a text file.
`PastureRequiredError`(option) | Error called when the specified value of option requires some module(s) from Psi4Pasture, but could not be imported.
`PsiException` | Error class for Psi.
`PsiImportError`(msg) | Error called for problems import python dependencies.
`QMMM`() |
`SCFConvergenceError`(eqn_description, …) | Error called for problems with SCF iterations.
`Table`([rows, row_label_width, …]) | Class defining a flexible Table object for storing data.
`TestComparisonError`(msg) | Error called when a test case fails due to a failed compare_values() call.
`ValidationError`(msg) | Error called for problems with the input file.
`datetime`(year, month, day[, hour[, minute[, …) | The year, month and day arguments are required.

### Class Inheritance Diagram