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Nom Taille Révision Âge Auteur Commentaire
  doc 9 plus de 12 ans Paul Fleurat-Lessard Documentation has been improved in Mini_help, a...
  examples 11 environ 12 ans Paul Fleurat-Lessard Some bugs corrected.
  src 11 environ 12 ans Paul Fleurat-Lessard Some bugs corrected.
  utils 8 plus de 12 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Mini_help.pdf 24 octet 1 presque 14 ans Paul Fleurat-Lessard Initial Import

Dernières révisions

# Date Auteur Commentaire
11 23/09/2013 11:36 Paul Fleurat-Lessard

Some bugs corrected.
10 25/06/2013 10:52 Paul Fleurat-Lessard

Periodic calculations are now handled for Siesta, Mopac and Gaussian.
Some bugs have also been corrected.
9 19/03/2013 15:46 Paul Fleurat-Lessard

Documentation has been improved in Mini_help, as well as in Path.f90.
A bug corrected in geometry optimization for cartesian coordinates.
8 28/02/2013 13:30 Paul Fleurat-Lessard

Siesta is working, and I have added one example for it.
The main update here is that geometrical changes can now be monitored directly
in Opt'n Path using AnaGeom and GeomFile. See Manual with Path.exe -help
7 27/02/2013 13:39 Paul Fleurat-Lessard

Another intermediate upgrade. AnaPath is being integrated into Opt'n Path directly.
6 25/02/2013 20:30 Paul Fleurat-Lessard

Last part of Siesta input reading is done. Siesta should now workd fully.
5 25/02/2013 18:00 Paul Fleurat-Lessard

This is an intermediate update (kind of v1.47-v1.48) with an experimental support of Siesta.
On top of this, I have cleaned some routines: Read_geom.f90 and ReadInput.f90 are 'interface' routines
that call the right subroutine (ReadGeom_cart, ReadGeom_turbomole, ReadInput_gaussian, ...) depending on the...
4 16/11/2012 16:26 Paul Fleurat-Lessard

Cosmetic changes.
3 16/11/2012 16:23 Paul Fleurat-Lessard

A new analytical PES has been added: LEPS
Some minor corrections in a few files.
2 31/07/2012 16:30 Paul Fleurat-Lessard

No new functionalities. A small bug corrected, and some cleaning of many routines, to suppress the 'unused' variables warnings (at least with gfortran).

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