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Nom Taille Révision Âge Auteur Commentaire
  doc 4 plus de 14 ans Paul Fleurat-Lessard Big change: - New methods for Hessian updates ...
  examples 5 plus de 14 ans Paul Fleurat-Lessard Small updates for xyz2scan and xyz2path utilities.
  src 4 plus de 14 ans Paul Fleurat-Lessard Big change: - New methods for Hessian updates ...
  utils 6 plus de 14 ans Paul Fleurat-Lessard Using F90 version of xyz2scan and xyz2path.
Mini_help.pdf 24 octet 1 plus de 14 ans Emmanuel Quemener Original import

Dernières révisions

# Date Auteur Commentaire
6 29/06/2011 21:18 Paul Fleurat-Lessard

Using F90 version of xyz2scan and xyz2path.
5 29/06/2011 21:15 Paul Fleurat-Lessard

Small updates for xyz2scan and xyz2path utilities.
4 29/06/2011 16:36 Paul Fleurat-Lessard

Big change:
- New methods for Hessian updates have been added. The following methods are now availables:
For inverse Hessian: BFGS, DFP, MS.
For Hessian: BFGS, DFP, MS, Bofill
- Some output files have been added to the examples directories. For the moment, only for the Prog='test' option....
3 05/04/2011 13:33 Paul Fleurat-Lessard

Small bug fix for Xyz2Path and Xyz2Scan (Nat was not assigned properly.)
2 14/03/2011 20:54 Paul Fleurat-Lessard

PFL 2011/03/14
- Added a bit more printing that should be used soon in AnaPath
- Corrected a bug when Prog='VASP' and input='XYZ': the Frozen labels were not read properly.
1 25/02/2011 16:12 Emmanuel Quemener

Original import

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