This repository contains computational resources for the manuscript Density-functional model for van der Waals interactions: Unifying many-body atomic approaches with nonlocal functionals. It is structured as a Python package mbdvv. The DFT and MBD calculations are managed with Caf.

Requirements

• Python requirements are managed with Poetry and specified in the pyproject.toml and poetry.lock files. This includes the package Pymbd for calculating MBD energies.
• FHI-aims for DFT calculations, commits 5e905e08 (2018-01-06), b8a087dd (2018-03-07), and fbf4c4af5 (2019-02-08).
• The data file all-data.h5 from 10.1021/acs.jctc.7b01172, available at 10.6084/m9.figshare.5117167.

File organization

• mbdvv/: The actual Python package, used in scripts and notebooks.
• data/: Parsed raw data. These can be either generated from raw output files by running scripts/figs.py, or downloaded from 10.6084/m9.figshare.9943301.
• notebooks/: Jupyter and KnitJ notebooks.
• patches/: Patches of FHI-aims used for the calculations. They are to be applied against the commits stated on the first line of the patches.
• results/: Processed numerical results in CSV format.
• scripts/figs.py: Scripts for generating figures for the manuscript.
• vendor/: Python dependencies managed as Git submodules.