As mentioned in a previous post, NTPoly has been included into the ELSI solver suite. Today, I am announcing the release of a paper describing this integration:
V. W.-z. Yu, C. Campos, W. Dawson, A. García, V. Havu, B. Hourahine, W. P. Huhn, M. Jacquelin, W. Jia, M. Keçeli, R. Laasner, Y. Li, L. Lin, J. Lu, J. Moussa, J. E. Roman, Á. Vázquez-Mayagoitia, C. Yang, and V. Blum, ELSI – An Open Infrastructure for Electronic Structure Solvers, Computer Physics Communications, in press (2020).
While significant emphasis has been put on making NTPoly easy to integrate into your code, there is real added value in using it through ELSI. First, when using ELSI you automatically will gain access to other solvers, making it easy to switch solver approaches based on what you want to achieve. Second, ELSI provides all kinds of helper routines for electronic structure calculations
Thanks to ELSI project, you can now use NTPoly from two popular electronic structure programs: DFTB+ and Siesta. I hope you will try it out and send back your feedback.