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David Williams-Young edited this page Jun 3, 2023 · 4 revisions

Welcome to the Many-body Adaptive Configuration Interaction Suite (MACIS) wiki! This wiki serves as a living document track the development and features and of the MACIS library. Programmer and user references may be found in the following:

  1. Using the C++ Library Interface
  2. Using the Standlone Driver

What is the MACIS Library?

MACIS is a modern, modular C++ library for high-performance quantum many-body methods based on configuration interaction (CI). MACIS currently provides a reuseable and extentible interface for the development of full CI (FCI), complete active-space (CAS) and selected-CI (sCI) methods for quantum chemistry. Efforts have primarily been focused on the development of distributed memory variants of the adaptive sampling CI (ASCI) method on CPU architectures, and work is underway to extend the functionality set to other methods commonly encountered in quantum chemistry and to accelerator architectures targeting exascale platforms.

MACIS is a work in progress. Its development has been funded by the Computational Chemical Sciences (CCS) program of the U.S. Department of Energy Office of Science, Office of Basic Energy Science (BES). It was originally developed under the Scalable Predictive Methods for Excitations and Correlated Phenomena (SPEC) Center.

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