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- Committer: Alberto Garcia
- Date: 2007-11-22 21:31:50 UTC
- mfrom: (unknown (missing))
- 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)
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)
- files added:
- Src/m_hsx.F
- Tests/fe_cohp
- Tests/fen
- Tests/h2o_coop
- Tests/h_chain
- Tests/h_chain2
- Tests/n_chain
- Tests/si64_coop
- Tests/si_coop
- Util/COOP
- Util/COOP/Tests
- Util/COOP/Tests/fe
- Util/COOP/Tests/fen
- Util/COOP/Tests/h2o
- Util/COOP/Tests/h_chain
- Util/COOP/Tests/h_chain2
- Util/COOP/Tests/n_chain
- Util/COOP/Tests/si64
- files modified:
- Docs/CHANGES
added
removed
Tests/fen/fen.fdf
