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