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Committer:
Alberto Garcia
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Date:
2007-11-22 21:31:50 UTC
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mfrom:
(unknown (missing))
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Revision ID:
Arch-1:siesta@uam.es--2006%siesta-devel--reference--2.5--patch-1
Merged COOP/COHP functionality
Merged the COOP/COHP/PDOS code from the 2.1 branch complex.
��-- Functionality changes:
* The wavefunction file is now in WFSX format (well-packed, single-precision, and thus
significantly smaller). The Util/wfsx2wfs program can be used to re-generate the old format.
* The xijo array (for relative positions between interacting orbitals) is always produced.
-- New features:
Option COOP.Write triggers the creation of a wavefunction file (for the SCF-k-point set)
and an HSX file (enhanced HS format) that can later be processed by Util/COOP/mprop
for the off-line generation of COOP/COHP/(P)DOS.
(replayed patch-1 of outlier branch ref-2.4)