- 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)
| Filename | Latest Rev | Last Changed | Committer | Comment | Size | ||
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Docs
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Examples
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Pseudo
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Src
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Tests
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124 | 18 years ago | Alberto Garcia | Re-organization of Tutorials and Tests Updated |
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Tutorials
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16 | 19 years ago | Alberto Garcia | Siesta-1.2.15 (changes for School, non-coll gga, s |
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Util
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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README |
195 | 17 years ago | Alberto Garcia | New treatment of fractional atoms in VCA. Bug fix | 617 bytes |
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SIESTA_LICENCE |
157 | 18 years ago | Alberto Garcia | Update top-file README and SIESTA_LICENCE | 7.9 KB |
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version.info |
231 | 16 years ago | Alberto Garcia | Merged COOP/COHP functionality Merged the COOP/COH | 59 bytes |
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