Revision of step3 and high-throughput implementation of KS ML map approach

[MohammadShakiba]

• Revised step3:
  • Numpy version of computation of SD overlaps and time-overlaps
  • Removing of the data conversion of MATRIX and CMATRIX to or from numpy arrays
  • CP2K reading of the TD-DFT states and their CI coefficient based on lowest_orbital and highest_orbital
• Revision of the KS ML mapping approach
  • High-throughput implementation of the mapping approach
  • Added more flexibility to selection of the steps for ML
  • Added error analysis flag: epsilon parameter (overlap of the ML and reference wavefunctions)
  • ML and reference Hamiltonian MAE
  • Total energy calculations of the ML predicted wavefunctions