SIRIUS 7.5.0
Electronic structure library and applications
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We have to deal with big arrays (matching coefficients, eigen vectors, wave functions, etc.) which may not fit into the memory of a single node. For some operations we need a "panel" distribution of data, where each MPI rank gets a local panel of block-cyclic distributed matrix. This way of storing data is necessary for the distributed PBLAS and ScaLAPACK operations.