Linear algebra

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Common linear algebra operations are often needed for electronic structure problems. In particular, matrix diagonalization can be employed for solving the Kohn-Sham eigenproblem.

The most common routines for performing basic linear algebra operations are those defined by the BLAS, with more complicated ones provided by LAPACK. Parallel versions of a subset of these routines are provided by ScaLAPACK. Many different implementations, specifically tuned for particular systems, are available.