Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

• DOI: 10.26434/chemrxiv.7749485.v1
• Publication Date: 2019-02-21T16:33:26Z
• Authors: Yann Garniron; Thomas Applencourt; Kevin Gasperich; Anouar Benali; Anthony Ferte; Julien Paquier; Barthelemy Pradines; Roland Assaraf; Peter Reinhardt; Julien Toulouse; Pierrette Barbaresco; Nicolas Renon; Gregoire David; Jean-Paul Malrieu; Mickael Veril; Michel Caffarel; Pierre-Francois Loos; Emmanuel Giner; Anthony Scemama
• Keywords: Coupled cluster; Programmer

Quantum Package is an open-source programming environment for quantum chemistry specially designed wave function methods. Its main goal the development of determinant-driven selected configuration interaction (sCI) methods and multi-reference second-order perturbation theory (PT2). The framework allows programmer to include any arbitrary set determinants in reference space, hence providing greater method- ological freedoms. sCI method implemented based on CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements variational energy with PT2 correction. Additional external plugins have been recently added perform calculations multireference coupled cluster range-separated density-functional theory. All programs are developed IRPF90 code generator, simplifies collaborative work new features. strives allow easy implementation experimentation methods, while making parallel computation as simple efficient possible modern supercomputer architectures. Currently, enables, routinely, realize runs roughly 2 000 CPU cores, tenths millions space. Moreover, we able push up 12 288 cores order test its efficiency. In present manuscript, also introduce some key developments: i) renormalized perturbative correction extrapolation full CI limit, ii) stochastic version selection performed simultaneously calculation at no extra cost.