PhillCli / libgnme

A C++ library for evaluating non-orthogonal matrix elements in electronic structure

LibGNME

A C++ library for evaluating non-orthogonal matrix elements in electronic structure.

• Hugh G. A. Burton (2022–)

If you incorporate this code in your work, please consider citing the following work:

1. "Generalised nonorthogonal matrix elements for arbitrary excitations"
2. "Generalized nonorthogonal matrix elements: Unifying Wick’s theorem and the Slater–Condon rules"; J. Chem. Phys. 154, 144109 (2021)

Installation

Prerequisites

The libGNME package requires a set of standard libraries:

1. LAPACK, BLAS or Intel MKL
2. OpenMP
3. CMake (version 3.12 or higher)

Compilation

The configure script can be run depending on the choice of compiler:

1. ./configure [intel/gcc/pgi]
2. cd build
3. make install

Following installation, the test suite can be executed from the build/ directory by running ctest.