Master README.md for the repository

The folders "cubic" and "tetragonal" refer to the crystal symmetry of the CsPbI3 perovskite. In each folder, the following subfolders exist:

1. Geometry optimization

See the folder, opt

2. tddft - static LR-TD-DFT calculations

See the folder, tddft

3. "Step 1" - Molecular dynamics calculations

See the folder, md

4. "Step 2" - Computing overlaps, time-overlaps, and Kohn-Sham orbital energies. Computing LR-TD-DFT calculations

See the folder, step2

5. Computing projected density of states for the Kohn-Sham orbtial basis

See the folder, pdos

6. Computing total density of states for the Single-Particle and Many-Body bases

See the folder, dos

7. Computing and plotting time-averaged nonadiabatic couplings, extracting and plotting states' energies vs. time

See the folder, dynamical_analysis

8. Computing and plotting probability distributions for the nonadiabatic couplings in the Single-Particle and Many-Body bases

See the folder, nac_distributions

9. Computing and plotting the degree of configurational mixing in the LR-TD-DFT electronic states

See the folder, excitation analysis

10. "Step 3" - Transforming from the basis of Kohn-Sham orbitals to the basis of single Slater determinants (Single-Particle) and the Many-body basis

See the folder, step3

11. "Step 4" - Computing, fitting, and plotting the nonadiabatic dynamics

See the folder, namd