wfc extrapolation / MD #1003
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wfc extrapolation / MD #1003
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- simulation context: return spla as shared_ptr - md extraplation / nlcglib operators: use shared_ptr - Use shared_ptr for spla_context, beta-projectors. Avoid passing simulation context. - use shared_ptr for beta-projectors, q operator - shared_ptr to store Beta_projectors - add zeros_like for mdarray - unitary similarity transform for diagonal matrix, dia matrix helper - workaround to call lapack ev solver without matrix instead of dmatrix - add SIRIUS_SKIP_WFC_EXTRAPOLATION env variable - add svd to linalg.hpp - missing include - fix a typo in dgmm accblas wrapper - enable distributed wfc in nlcglib - add wfc extrapolation to fortran api - add dgmm (matrix-matrix product with diagonal matrix) - kset add `auto ctx() const`
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Changes in SIRIUS library/core:
SIRIUS_COREDUMP, if setcall_siriusdoes not run intry-exceptblockauto ctx() const