Data files for nonadiabatic dynamics studyies of excited states dynamics in cubic and tetragonal CsPbI3

Contains input, setup, and output/data files for:

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)