The details of changes in the 0.1.0-0.2.0 version is as follows:
- Adding the prototypes of the exchange-correlation (XC) functionals
- The implementation of the hard-coded Slater exchange and SVWN3 correlation functionals begins in functional.cc and functional.h source and header files.
- The mcpdft.h file hosts the declaration of some I/O utility functions as well as setters for D1a and D2b matrices.
- The mcpdft_energy() now takes a pointer to the MCPDFT object as an argument.
- Adds the orbital.txt file to the data folder.
- Affected files (10):
- Download the source (version 0.1.0-0.2.0):