- 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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Fe
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3 | 19 years ago | Alberto Garcia | Siesta 0.11 -- imported from CVS Import from cvs u |
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H2O
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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MgO
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22 | 19 years ago | Alberto Garcia | Siesta 1.3-release Final changes for 1.3 release. |
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SiH
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3 | 19 years ago | Alberto Garcia | Siesta 0.11 -- imported from CVS Import from cvs u |
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Vps
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1 | 19 years ago | Alberto Garcia | initial import (automatically generated log messa |
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Zmatrix
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86 | 18 years ago | Alberto Garcia | Merge of J. Gale's branch: O(N), D&C, zmatrix, dEt |
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README |
140 | 18 years ago | Alberto Garcia | Removed Out directories from Examples | 853 bytes |
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