Combining Psi4 and Numpy for education and development.
What I cannot create, I do not understand. - Richard Feynman
The overall goal of the Psi4NumPy project is to provide an interactive quantum chemistry framework for reference implementations, rapid prototyping, development, and education. To do this, quantities relevant to quantum chemistry are computed with the Psi4 electronic structure package, and subsequently manipulated using the Numerical Python (NumPy) package. This combination provides an interface that is both simple to use and remains relatively fast to execute.
A series of short scripts demonstrating the implementation of Hartree-Fock Self-Consistent Field, SCF Response, Møller-Plesset Perturbation Theory, Symmetry-Adapted Perturbation Theory, Coupled Cluster Theory, and more are provided for the reference of the quantum chemistry community at large to facilitate both reproducibility and low-level methodological understanding. Additionally, the Tutorials folder above represents an interactive educational environment containing modules discussing the theory and implementation of various quantum and computational chemistry methods. By leveraging the popular Jupyter Notebook application, each tutorial is constructed as hybrid theory and programming in an easy to use interactive environment, removing the gap between theory and implementation.
If you have comments, questions, or would like to contribute to the project please see our contributor guidelines.
# Have Anaconda or Miniconda (https://conda.io/miniconda.html)
>>> conda create -n p4env psi4 -c psi4 # Create a new environment named p4env and install psi4.
>>> bash
>>> source activate p4env
# Get Psi4 source
>>> git clone https://github.com/psi4/psi4.git
>>> git checkout v1.1
>>> cmake -H. -Bobjdir -Doption=value ...
>>> cd objdir && make -j`getconf _NPROCESSORS_ONLN`
# Find `psi4` command at objdir/stage/<TAB>/<TAB>/.../bin/psi4; adjust path if needed
>>> psi4 --psiapi-path
export PATH=/path/to/dir/of/python/interpreter/against/which/psi4/compiled:$PATH
export PYTHONPATH=/path/to/dir/of/psi4/core-dot-so:$PYTHONPATH
>>> bash
>>> export PATH=/path/to/dir/of/python/interpreter/against/which/psi4/compiled:$PATH
>>> export PYTHONPATH=/path/to/dir/of/psi4/core-dot-so:$PYTHONPATH
DF-MP2.py
>>> python psi4numpy/Moller-Plesset/DF-MP2.py
New users can follow the Tutorials or the PsiAPI documentation for an introduction to running Psi4 within the PsiAPI.
A tutorial that covers the basics of NumPy can be found here.
This repository contains
Reference implementations are organized into top-level directories corresponding to the over-arching theory upon which each method is based, i.e., both EOM-CCSD and TD-CCSD are contained in the Coupled-Cluster directory. All interactive tutorials are contained in the top-level directory Tutorials. These tutorials are organized in logical order of progression, which is enumerated in detail here.
This repostitory has recently been updated to be compatible with Psi4 version 1.1. Please see the v0.1-beta tag for a Psi4 v1.0 compliant Psi4NumPy version.
This reposititory is fully compatible with the upcoming Psi4 version 1.2. In fact (for a while), if you use v1.2, there's no need to worry if your Psi4 has all the features to run all the reference implementations and tutorials.
Please consider citing this repository through the Psi4NumPy paper:
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development Daniel G. A. Smith, Lori A. Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, Eric J. Berquist, Marvin H. Lechner, Leonardo A. Cunha, Alexander G. Heide, Jonathan M. Waldrop, Tyler Y. Takeshita, Asem Alenaizan, Daniel Neuhauser, Rollin A. King, Andrew C. Simmonett, Justin M. Turney, Henry F. Schaefer, Francesco A. Evangelista, A. Eugene DePrince III, T. Daniel Crawford, Konrad Patkowski, and C. David Sherrill Journal of Chemical Theory and Computation, 2018, 14 (7), 3504-3511 DOI: 10.1021/acs.jctc.8b00286