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README
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# 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:
- "Generalised nonorthogonal matrix elements for arbitrary excitations"; arXiv:2208.10208
- "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:
./configure [intel/gcc/pgi]
cd build
make install
Following installation, the test suite can be executed from the ./build/ directory by running
ctest -j NPROC