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nlcglib/md-extrapolation changes #995

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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 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

- 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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