calculator

Full name: ase2sprkkr.sprkkr.calculator

Module class hierarchy

Description

Module calculator

This module contains different classes used to define a new calculator for specific spectroscopies understood by MsSpec.

For more informations about SPR-KKR, follow this link <http://olymp.cup.uni-muenchen.de/index.php?option=com_content& view=article&id=8%3Asprkkr&catid=4%3Asoftware&Itemid=7&lang=en>

Classes

FilenameTemplator(calculator)	Class that replaces the placeholders in filenames with propper values, see the replacements property of the class.
SPRKKR([restart, label, atoms, directory, ...])	ASE calculator for SPR-KKR.