PyCI: A Python-scriptable library for arbitrary determinant CI.

Autor:	Richer M; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L 3N6, Canada.; Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario L8S 4M1, Canada., Sánchez-Díaz G; Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario L8S 4M1, Canada., Martínez-González M; Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario L8S 4M1, Canada., Chuiko V; Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario L8S 4M1, Canada., Kim TD; Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario L8S 4M1, Canada.; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, Florida 32603, USA., Tehrani A; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L 3N6, Canada., Wang S; Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario L8S 4M1, Canada., Gaikwad PB; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, Florida 32603, USA., de Moura CEV; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, Florida 32603, USA., Masschelein C; Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario L8S 4M1, Canada., Miranda-Quintana RA; Department of Chemistry and Quantum Theory Project, University of Florida, Gainesville, Florida 32603, USA., Gerolin A; Department of Mathematics and Statistics, and Department of Chemistry and Biomolecular Sciences, University of Ottawa, 150 Louis-Pasteur Pvt, Ottawa, Ontario K1N 6N5, Canada.; Nexus for Quantum Technologies, University of Ottawa, Ottawa, Ontario K1N 6N5, Canada., Heidar-Zadeh F; Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L 3N6, Canada., Ayers PW; Department of Chemistry and Chemical Biology, McMaster University, 1280 Main St. West, Hamilton, Ontario L8S 4M1, Canada.
Jazyk:	angličtina
Zdroj:	The Journal of chemical physics [J Chem Phys] 2024 Oct 07; Vol. 161 (13).
DOI:	10.1063/5.0219010
Abstrakt:	PyCI is a free and open-source Python library for setting up and running arbitrary determinant-driven configuration interaction (CI) computations, as well as their generalizations to cases where the coefficients of the determinant are nonlinear functions of optimizable parameters. PyCI also includes functionality for computing the residual correlation energy, along with the ability to compute spin-polarized one- and two-electron (transition) reduced density matrices. PyCI was originally intended to replace the ab initio quantum chemistry functionality in the HORTON library but emerged as a standalone research tool, primarily intended to aid in method development, while maintaining high performance so that it is suitable for practical calculations. To this end, PyCI is written in Python, adopting principles of modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. Computationally intensive steps, notably operations related to generating Slater determinants and computing their expectation values, are delegated to low-level C++ code. This article marks the official release of the PyCI library, showcasing its functionality and scope. (© 2024 Author(s). Published under an exclusive license by AIP Publishing.)
Databáze:	MEDLINE
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