Closed ufsowa closed 5 years ago
Did some preliminary stuff. Needs just polishing. See branch task-1 last commits: files potentials.cpp/h https://github.com/ufsowa/mcdif/blob/task-1/potential.cpp
Added ECI container and ORD_FUN container to storage parameters for base functions
Added to master in https://github.com/ufsowa/mcdif/commit/b09eedd3927f8ac200919c22084c37b134ac5ea5
Perform the test for new energy.in format
Change done/tested in https://github.com/ufsowa/mcdif/commit/49f5cbdd542a005f58bc8784f1d6f6de55ae4e61
Create input files for ECI / clusters Read this files into the container Take care of cluster size - atom type - ECI relations, e.g. first column keeps atoms type, second cluster size, and last parameter [type][c_size][eci]