# EmpiricalDispersion

class `psi4.driver.``EmpiricalDispersion`(name_hint=None, level_hint=None, param_tweaks=None, **kwargs)

  Bases: `object`

  Lightweight unification of empirical dispersion calculation modes.

  `dashlevel`

    Name of dispersion correction to be applied. Resolved from name_hint and/or level_hint into a key of dashparam.dashcoeff.

    Type: | {‘d1’, ‘d2’, ‘d3zero’, ‘d3bj’, ‘d3mzero’, ‘d3mbj’, ‘chg’, ‘das2009’, ‘das2010’, ‘nl’}

  `dashparams`

    Complete (number and parameter names vary by dashlevel) set of parameter values defining the flexible parts of dashlevel. Resolved into a complete set (keys of dashcoeff[dashlevel][‘default’]) from name_hint and/or dashcoeff_supplement and/or user param_tweaks.

    Type: | dict

  `fctldash`

    If dashparams for dashlevel corresponds to a defined, named, untweaked “functional-dashlevel” set, then that functional. Otherwise, empty string.

    Type: | str

  `description`

    Tagline for dispersion dashlevel.

    Type: | str

  `dashlevel_citation`

    Literature reference for dispersion dashlevel in general, not necessarily for dashparams.

    Type: | str

  `dashparams_citation`

    Literature reference for dispersion parameters, if dashparams corresponds to a defined, named, untweaked “functional-dashlevel” set with a citation. Otherwise, empty string.

    Type: | str

  `dashcoeff_supplement`

    See description in qcdb.intf_dftd3.dashparam.from_arrays. Used here to “bless” the dispersion definitions attached to the procedures/dft/*_functionals-defined dictionaries as legit, non-custom, and of equal validity to qcdb.intf_dftd3.dashparam.dashcoeff itself for purposes of validating fctldash.

    Type: | dict

  `engine`

    Compute engine for dispersion. One of Psi4’s internal libdisp library, Grimme’s DFTD3 executable, or nl.

    Type: | {‘libdisp’, ‘dftd3’, ‘nl’}

  `disp`

    Only present for engine=libdisp. Psi4 class instance prepared to compute dispersion.

    Type: | psi4.core.Dispersion

  `ordered_params`

    Fixed-order list of relevant parameters for dashlevel. Matches DFT_DISPERSION_PARAMETERS ordering. Used for printing.

    Type: | list

  Parameters: | name_hint (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[dashlevel][functional-without-dashlevel] or dashcoeff_supplement[dashlevel][functional-with-dashlevel] can be overwritten via `param_tweaks. level_hint (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. param_tweaks (list or dict, optional) – Values for the same keys as dashcoeff[dashlevel][‘default’] (and same order if list) used to override any or all values initialized by name_hint. Extra parameters will error. engine (str, optional) – Override which code computes dispersion. See above for allowed values. Really only relevant for -D2, which can be computed by libdisp or dftd3.

  Methods Summary

  `compute_energy`(molecule) | Compute dispersion energy based on engine, dispersion level, and parameters in self.
  `compute_gradient`(molecule) | Compute dispersion gradient based on engine, dispersion level, and parameters in self.
  `compute_hessian`(molecule) | Compute dispersion Hessian based on engine, dispersion level, and parameters in self.
  `print_out`() | Format dispersion parameters of self for output file.

  Methods Documentation

  `compute_energy`(molecule)

    Compute dispersion energy based on engine, dispersion level, and parameters in self.

    Parameters: | molecule (psi4.core.Molecule) – System for which to compute empirical dispersion correction.
    Returns: | Dispersion energy [Eh].
    Return type: | float

    Notes

    DISPERSION CORRECTION ENERGY
      Disp always set. Overridden in SCF finalization, but that only changes for “-3C” methods.
    self.fctldash + DISPERSION CORRECTION ENERGY
      Set if fctldash nonempty.
  `compute_gradient`(molecule)

    Compute dispersion gradient based on engine, dispersion level, and parameters in self.

    Parameters: | molecule (psi4.core.Molecule) – System for which to compute empirical dispersion correction.
    Returns: | (nat, 3) dispersion gradient [Eh/a0].
    Return type: | psi4.core.Matrix

  `compute_hessian`(molecule)

    Compute dispersion Hessian based on engine, dispersion level, and parameters in self. Uses finite difference, as no dispersion engine has analytic second derivatives.

    Parameters: | molecule (psi4.core.Molecule) – System for which to compute empirical dispersion correction.
    Returns: | (3*nat, 3*nat) dispersion Hessian [Eh/a0/a0].
    Return type: | psi4.core.Matrix

  `print_out`()

    Format dispersion parameters of self for output file.

  `compute_energy`(molecule)

    Compute dispersion energy based on engine, dispersion level, and parameters in self.

    Parameters: | molecule (psi4.core.Molecule) – System for which to compute empirical dispersion correction.
    Returns: | Dispersion energy [Eh].
    Return type: | float

    Notes

    DISPERSION CORRECTION ENERGY
      Disp always set. Overridden in SCF finalization, but that only changes for “-3C” methods.
    self.fctldash + DISPERSION CORRECTION ENERGY
      Set if fctldash nonempty.
  `compute_gradient`(molecule)

    Compute dispersion gradient based on engine, dispersion level, and parameters in self.

    Parameters: | molecule (psi4.core.Molecule) – System for which to compute empirical dispersion correction.
    Returns: | (nat, 3) dispersion gradient [Eh/a0].
    Return type: | psi4.core.Matrix

  `compute_hessian`(molecule)

    Compute dispersion Hessian based on engine, dispersion level, and parameters in self. Uses finite difference, as no dispersion engine has analytic second derivatives.

    Parameters: | molecule (psi4.core.Molecule) – System for which to compute empirical dispersion correction.
    Returns: | (3*nat, 3*nat) dispersion Hessian [Eh/a0/a0].
    Return type: | psi4.core.Matrix

  `print_out`()

    Format dispersion parameters of self for output file.