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Speeded up PDOS calculations

Nick R. Papior requested to merge npapior/siesta:159-pdos-speedup into master

Bug fix Please detail what bug this MR fixes, carefully complete the following list:

  • What bug does this MR fix? (link to the issue by writing #159 (closed) here)

A completely re-write of the PDOS implementation. This also fixes a bug for SOC calculations which erroneously only took the upper right part of the spin-box, and not the complete off-diagonal spin-box.

It is now much, much, MUCH faster 😄

This needs careful testing for all cases, serial, parallel, Gamma-point and k-points.

  • Parallel
    • Spin-polarized Gamma
    • Spin-polarized k-point
    • Spin-polarized parallel-over-k
    • Non-collinear Gamma
    • Non-collinear k-point
    • Spin-orbit Gamma
    • Spin-orbit k-point
  • Serial
    • Spin-polarized Gamma
    • Spin-polarized k-point
    • Non-collinear Gamma
    • Non-collinear k-point
    • Spin-orbit Gamma
    • Spin-orbit k-point

@ahkole @nils.wittemeier could you please help with the testing! 😄

Edited by Nick R. Papior

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