This repository contains the data and scripts to reproduce the plots of the paper Precise Quantum Chemistry calculations with few Slater Determinants
In more detail, it contains the following:
./Scripts and Makefile to parse the data and generate the plots./output/output files from the optimization, including energies and the coefficients of the final optimized determinants./input/input geometries./reference/output files for the reference energies computed with other methods (PySCF, Psi4, Block2)
Before generating the plots it is necessary to download the following papers, from which we extract the numerical data to which we compare to from some of the tables
6110_1_online.pdffrom https://doi.org/10.1063/1.1783212ct3c01190_si_001.pdffrom https://doi.org/10.1021/acs.jctc.3c01190 (we need the supporting information only)
and place them in the root folder of this repository.
Make sure the following python packages are installed:
numpy matplotlib h5py
Furthermore we need Camelot to extract the tables from the pdf, see their docs for installation instructions.
To generate the plots simply execute the makefile:
makethis extracts the reference energies from the simulations and tables in the papers mentioned above and generates the plots which are placed in ./plots/