ELSI - ELectronic Structure Infrastructure (v2.9.1)

About

ELSI is a unified software interface designed for electronic structure codes to connect with various high-performance eigensolvers and density matrix solvers. For more information, visit the ELSI interchange website.

Installation

The standard installation of ELSI requires:

• CMake (3.0 or newer)
• Fortran compiler (Fortran 2003)
• C compiler (C99)
• C++ compiler (C++11, optional)
• MPI (MPI-3)
• BLAS, LAPACK, ScaLAPACK
• CUDA (optional)

Installation with recent versions of Cray, GNU, IBM, Intel, and NVIDIA (formerly PGI) compilers has been tested. For a complete description of the installation process, please refer to ./INSTALL.md.

More

A User's Guide is available at ./doc/elsi_manual.pdf. For comments, feedback, and suggestions, please contact the ELSI team.

Copyright (c) 2015-2022, the ELSI team. All rights reserved.