New functionalities of CP2K methods and input generator

[MohammadShakiba]

• Added new functionality for input generation:
  • Manual XC section for combining multiple functionals
  • SCF guess types + WFN restart file
  • Some other keywords in the CP2K manual
• Added new functions to CP2K methods:
  • Read and write CP2K binary files (wfn files) into and from Python
  • Solving Kohn-Sham generalized eigenvalue equations (results are checked with CP2K outputs and perfectly match)
  • Some auxiliary functions for analyzing CP2K results and outputs

TODO: Adding default parameters for the newly added keywords in the input generator