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Emil Briggs edited this page Aug 5, 2019 · 5 revisions

The RMG source includes spglib[1] for working with crystal symmetries and the libxc[2] library of exchange correlation functionals. The zfp[3] library is included and used for data compression/decompression while versions of the LAPACK and ScaLAPACK libraries are included in order to help simplify the build process on certain platforms. A parallel FFT implementation from LAMMPS[4] is also included as well as certain exchange-correlation routines from Quantum Espresso[5].

  1. Susi Lehtola, Conrad Steigemann, Micael J.T. Oliveira, and Miguel A.L. Marques, Recent developments in Libxc - A comprehensive library of functionals for density functional theory, Software X 7, 1 (2018)

  2. “Spglib: a software library for crystal symmetry search”, Atsushi Togo and Isao Tanaka, https://arxiv.org/abs/1808.01590 (written at version 1.10.4)

  3. Lindstrom, Peter. (2014). Fixed-Rate Compressed Floating-Point Arrays. IEEE Transactions on Visualization and Computer Graphics. 20. 10.1109/TVCG.2014.2346458.

  4. S. Plimpton, Fast Parallel Algorithms for Short-Range Molecular Dynamics, J Comp Phys, 117, 1-19 (1995)

  5. P Giannozzi, O Andreussi, T Brumme, O Bunau, M Buongiorno Nardelli, M Calandra, R Car, C Cavazzoni, D Ceresoli, M Cococcioni, N Colonna, I Carnimeo, A Dal Corso, S de Gironcoli, P Delugas, R A DiStasio Jr, A Ferretti, A Floris, G Fratesi, G Fugallo, R Gebauer, U Gerstmann, F Giustino, T Gorni, J Jia, M Kawamura, H-Y Ko, A Kokalj, E Küçükbenli, M Lazzeri, M Marsili, N Marzari, F Mauri, N L Nguyen, H-V Nguyen, A Otero-de-la-Roza, L Paulatto, S Poncé, D Rocca, R Sabatini, B Santra, M Schlipf, A P Seitsonen, A Smogunov, I Timrov, T Thonhauser, P Umari, N Vast, X Wu and S Baroni, J.Phys.:Condens.Matter 29, 465901 (2017)

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