kranka_ucm

Codes written at UC Merced by and for the Isborn research group. Most are compatible with python3.x

• scripts/: these mostly interface with the Gaussian program. There are some standalone codes for running TDCI calculations as well.
• ML/: these codes are written using tensorflow and pytorch libraries (to simulate deep, feed-forward static neural networks for time-series analysis). Inspired and modified by @hbhat4000
• examples/: this directory contains example computations run using the scripts and codes stored in the above folder(s). examples/TDCI refers to an example of a TDCI on the LiH molecule using the STO-3G basis set. This starts with using the configuration interaction scripts, calc_tdm_cis_latest.ipynb and calc_tdm_casscf_latest.ipynb, to extract data from CIS and CASSCF calculation .log files (produced by Gaussian DV), respectively, and storing the data in tdm_tdci.txt and CI density matrices in a series of .npz files, and then running the time-dependent configuration interaction script, TDCI_1pulse_latest_compact.ipynb, which reads tdm_tdci.txt and using the CI density matrix .npz files to calculate electron dynamics.