Electron Density Decomposition onto Atom-Centered Basis

This code supports the paper

A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, and C. Corminboeuf,
“Electron density learning of non-covalent systems”
Chem. Sci. 10, 9492 (2019)

It is written to compute the density matrix of a given molecule withihn KS-DFT and project its electron density onto a pre-selected Atom-Centered Basis.

Requirements

• python >= 3.6
• numpy >= 1.16
• pyscf >= 1.6

Usage

1. Decompose the electron density into atomic contributions

python deco.py --mol molecule --basis=basis --auxbasis=auxbasis --func=func

Computes the density matrix of a molecule at KS-DFT level and writes the decomposition coefficients (coeff.npy), the density matrix (dm.npy) and the Overlap/Coulomb integrals (S.npy, J.npy).

Command-line arguments

• molecule: .xyz file with molecular geometry
• basis: AO basis
• auxbasis: density-fitting basis.
• func: KS-DFT functional to perform the computation.

Examples

python deco.py --mol ./Example/water.xyz --basis='cc-pvqz' --auxbasis='cc-pvqz-jkfit' --func='pbe'
python deco.py --mol ./Example/water.xyz --basis='6-31g' --auxbasis='cc-pvdz-jkfit' --func='pbe0'