Reject distributed matrices in DiagoLapack#7696
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DiagoLapackis a local LAPACK eigensolver and requires replicated Hamiltonian and overlap matrices. However, some MPI execution paths could pass a distributed local matrix block to it through eitherdiag()ordiag_pool().For example, with 8 MPI processes, each process may own a
52 × 26block of a global104 × 104matrix.DiagoLapackpreviously passed the global dimension,N = 104, to LAPACK while providing only the local block. LAPACK then accessed memory beyond the allocated buffers, causing heap corruption such as:This PR:
diag()anddiag_pool()that the Hamiltonian and overlap matrices are replicatednlocal × nlocalmatrices before calling LAPACK;RWORKandIWORKarrays before the LAPACK workspace query;xSYGVX/xHEGVXINFOvalue according to the LAPACK specification.For distributed matrices, users are instructed to select ScaLAPACK or ELPA instead. Single-process LAPACK calculations remain work as before.