friendzone.nwx2qcengine.pt2driver

Functions

pt2driver(pt)

Converts a SimDE property type to a QCElemental driver type.

Module Contents

friendzone.nwx2qcengine.pt2driver.pt2driver(pt)

Converts a SimDE property type to a QCElemental driver type.

Within NWChemEx users pick the property to compute by specifying a property type. Within QCElemental this is done by specifying a string. This function maps SimDE property types to their corresponding QCElemental string.

Parameters:

pt (pluginplay.PropertyType) – The property type we are converting.

Raises:

Exception if pt is not a property type which has been registered with this function.