vibespresso class

Class vibespresso

ase.calculators.general.Calculator --+
                                     |
                                    vibespresso

---

Special espresso calculator, which expects the first calculation to be performed for a structure without displacements. All subsequent calculations are then initialized with the Kohn-Sham potential of the first calculation to speed up vibrational calculations.

Instance Methods

__init__(self, outdirprefix='out', **kwargs) In addition to the parameters of a standard espresso calculator, outdirprefix (default: 'out') can be specified, which will be the prefix of the output of the calculations for different displacements </td> </tr> </table> </td>   update(self, atoms) </td> </tr> </table> </td>   runcalc(self, atoms) </td> </tr> </table> </td>   get_potential_energy(self, atoms, force_consistent=False) </td> </tr> </table> </td>   get_forces(self, atoms) </td> </tr> </table> </td>   get_name(self) </td> </tr> </table> </td>   get_version(self) </td> </tr> </table> </td>