A reusable C++ library for configuration interaction calculations
Speaker: Philip Nelson
Affiliation: University of Helsinki
Type: Contributed talk
Abstract
We present the development of a reusable, open-source C++ library for determinant-based configuration interaction (CI) calculations. The library is designed with computational efficiency and extensibility in mind, requiring only user-supplied one- and two-electron integrals for the evaluation of the CI σ-vectors. The library supports multicomponent calculations involving multiple particle types as well as bosonic systems. The code is templated to support multiple floating-point precisions and provides Python and Fortran interfaces, enabling straightforward integration into existing codebases.