Class JaguarOptions

A class for keeping track of specific calculation options.

Attributes

ip (list of int)
    the values of all ip flags, indexed from 1

pseudospectral (bool)
    whether the calculation used the pseudospectral method

solvation (bool)
    whether the calculation used solvation

analytic_gradients (bool)
    True if analytic gradients, False if calculated by finite
    difference. Is only meaningful when gradients are actually being
    calculated (i.e. when 'forces' of JaguarResults object is defined).

analytic_frequencies (bool)
    True if analytic second derivatives are used, False if calculated by
    finite difference. Is only meaningful when frequencies are being
    calculated (i.e. when the JaguarResults normal_mode list attribute
    is non-empty).

esp_fit (int)
    If no electrostatic potential fit is being done, this will be set to
    JaguarOutputs.ESP_NONE. If ESP atom centered fitting is being done,
    it will be set to JaguarOutputs.ESP_ATOMS. If ESP fitting is being
    done with atom centers and bond midpoints, esp_fit will be set to
    JaguarOptions.ESP_ATOMS_AND_BOND_MIDPOINTS.