EVCont

This package bundles different scripts and tools for the application of the eigenvector continuation from few variational ab initio states, as discussed in our upcoming manuscript: Y. Rath and G. H. Booth. Interpolating many-body wave functions for accelerated molecular dynamics on near-exact electronic surfaces [1]

Installation

The project comes with a pyproject.toml. The utility functions from the evcont folder can be installed from the main folder with

pip install -e .

This also ensures that the core dependencies (numpy, scipy, pyscf) are installed.

Additional optional dependencies are not installed automatically and need to be installed manually if required.

Optional dependencies include:

• block2: required for the continuation from MPS
• pygnme: required for the continuation from CAS states
• dscribe: Required for GAP predictions

Code

This repository is merely a collection of utility functions and scripts for the eigenvector continuation (in particular, interfacing different codes). The evcont folder contains common helper functions and bundles the main utilities (which can be installed). The scripts folder contains scripts generate the data from our manuscript [1]. These should also serve as a good first point of entry into the general functionality of the codebase.

The following scripts are included:

• scripts/PES_H_chain/H6_PES/H6_continuation.py: Prediction of the PES for a 6-atom H chain from different training points as depicted in Fig. (1) of [1]
• scripts/PES_H_chain/H10_PES/H10_continuation_3D_replacements.py: Script to generate the data from Fig. (2) of [1], generating the EVCont, HF and GAP predictions of PES and force field for distorted 10-atom Hydrogen chains based on symmetrically stretched training configurations.
• scripts/MD/H2O: Scripts to perform the MD simulation of the water molecule (results shown in Figs. (3), (7), and (8) of [1])
• scripts/MD/H30: Scripts to perform the MD simulation of the 1D hydrogen chain with 30 atoms in a minimal basis (results shown in Figs. (4) and (9) of [1])
• scripts/MD/H2O-H3O+: Scripts to perform the MD simulation of the Zundel cation complex in a 6-31G basis (results shown in Figs. (6) and (12) of [1])
• scripts/MD/Zundel_thermodynamics: Scripts to perform multi-trajectory MD simulations of the Zundel cation complex in a 6-31G basis for the extraction of room temperature thermodynamics (results shown in Figs. (5), (10), and (12) of [1])

Contact

Questions? Feel free to contact me via yannic.rath@npl.co.uk.

Manuscript

[1] Y. Rath and G. H. Booth. Interpolating many-body wave functions for accelerated molecular dynamics on the near-exact electronic surface.