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Committer:
Nick Papior
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Date:
2018-01-31 12:27:45 UTC
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Revision ID:
nickpapior@gmail.com-20180131122745-tf3xmip36hnuw6op
Removed forced TRS for non-colinear spin
Since 4.1 implements no time-reversal symmetry we deemed it
necessary to remove TRS. This is also based on comments on the AbINIT code.
The generation of the DM does not use the TRS requirement of the wavefunctions.
I.e. there are no complex-conjugation averages (diag2k).
Also the k-point generation now defaults to *not* use TRS. for non-colinear spin.
Also there were some low-hanging fruits for memory optimizations regarding the
diag2k routine. I have cut the memory requirement almost in halve.