multiespresso class

Class multiespresso

Special calculator running multiple espresso calculators in parallel. Useful for e.g. nudged elastic band calculations.

Instance Methods

__init__(self, ncalc=1, outdirprefix='out', mtxt='multilog.txt', **kwargs) In addition to the parameters of a standard espresso calculator, the number ncalc (default 1) of espresso calculators to be spawned should be specified. </td> </tr> </table> </td>   wait_for_total_energies(self) </td> </tr> </table> </td>   set_images(self, images) </td> </tr> </table> </td>   set_neb(self, neb) </td> </tr> </table> </td>   nebforce(self) </td> </tr> </table> </td>   get_world(self) </td> </tr> </table> </td> Method Details __init__(self, ncalc=1, outdirprefix='out', mtxt='multilog.txt', **kwargs) (Constructor)   In addition to the parameters of a standard espresso calculator, the number ncalc (default 1) of espresso calculators to be spawned should be specified. outdirprefix (default 'out') and mtxt (default 'multilog.txt') are optional.