openff.recharge.esp.qcresults.compute_esp

openff.recharge.esp.qcresults.compute_esp(qc_molecule: qcelemental.models.Molecule, density: ndarray, esp_settings: ESPSettings, grid: Quantity, compute_field: bool = True) → Tuple[Quantity, Optional[Quantity]][source]

Computes the ESP and electric field for a particular molecule on a specified grid and using the specified settings.

Parameters

  • qc_molecule – The molecule to compute the ESP / electric field of.

  • density – The electron density of the molecule.

  • esp_settings – The settings to use when computing the ESP / electric field.

  • grid – The grid to evaluate the ESP and electric field on.

  • compute_field – Whether to compute the electric field in addition to the ESP.

Returns

  • A tuple of the evaluated ESP with shape=(n_grid_points, 1) and the electric

  • field with shape=(n_grid_points, 3)