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

mkdir build && cd build
cmake ..
make -j2

Running the example

cd build/example
cp overlap ../../example
cd ../../example
./overlap

Changing the example

In build

make

In the example folder

cp ../build/example/overlap .
./overlap