excited states ‐ general info for developers

New modules (*) for CIS calculations:
created by Nikita Fedik

/vast/projects/ml4chem/NikitaFedik/GITHUB/PYSEQM_davidson/
└── seqm/
    ├── __pycache__/
    ├── params/
    ├── seqm_functions/
    │   └── excited/
    │       ├── __init__.py
    │       ├── aux_routines.py *
    │       ├── davidson_algorithm.py * 
    │       ├── hamiltonian.py * 
    │       ├── orb_transform.py * 
    │       └── ortho.py * 

davidson_algorithm.py - main code to do Krylov expansion
hamiltonian.py - build all density matrices in semiempirical ansatz
orb_transform.py - transform from atomic to MO basis and vice versa
ortho.py - simple non-vectorized Gram Smidt routine
aux_routines.py - auxiliary routine to get PYSEQM molecule object; should deprecated when excited states are fully integrated

🟢 WORKING EXAMPLE

examples/CIS_Davidson/run_CIS_davidson.py - CLI script to run Davidson for a single molecule (.xyz)
there are few molecules in folder to be checked against nexmd and ORCA

🟡 TODOs:

• see davidson_algorithm.py for in-place to-do list
• in general, batch mode (multiple molecules as single tensor) should be added to all routines
• all loops should be vectorized