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bug: fixed spin-box calculation of PDOS in SOC

Nick R. Papior requested to merge npapior/siesta:159-bug-4.1 into rel-4.1

The full spin-box contribution was not taken into account for the PDOS of SOC calculations. Now we take both up-down and down-up contributions. It is only for non-collinear that these are symmetric.

Closes bug discussed in #159 (closed) for the 4.1 branch.

Needs checking for:

  • Parallel
    • Spin-orbit Gamma point
    • Spin-orbit k-point
  • Serial
    • Spin-orbit Gamma-point
    • Spin-orbit k-point
Edited by Nick R. Papior

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