Adding MuST calulator to ASE
MuST is an open source Multiple Scattering Theory based ab initio electronic structure calculation method with Green's function approach. This calculator in ASE interfaces with the MST module of MuST package which is capable of performing Korringa-Kohn-Rostoker (KKR), Coherent Potential Approximation (KKR-CPA) and the linear scaling Locally Self-consistent Multiple Scattering (LSMS) methods. My additions are:
- must.py calculator module script under ase/calculators
- io functions script under ase/io/must
- must.rst documentation file under ase/doc. Also mentioned this calculator in doc/calculators/calculators.rst
- Test script under ase/test/must
- 'must' entry to 'calculators' and 'special' variables in ase/calculators/calculator.py
Energy is the only implemented property in this calculator for now as forces aren't calculated by the MuST as of now. Looking forward to some feedback!
Edited by Amish Chovatiya