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Name Size Revision Age Author Comment
  doc 9 over 6 years Paul Fleurat-Lessard Documentation has been improved in Mini_help, a...
  examples 8 over 6 years Paul Fleurat-Lessard Siesta is working, and I have added one example...
  src 9 over 6 years Paul Fleurat-Lessard Documentation has been improved in Mini_help, a...
  utils 8 over 6 years Paul Fleurat-Lessard Siesta is working, and I have added one example...
Mini_help.pdf 24 Bytes 1 over 7 years Paul Fleurat-Lessard Initial Import

Latest revisions

# Date Author Comment
9 03/19/2013 03:46 pm 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 02/28/2013 01:30 pm 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 02/27/2013 01:39 pm Paul Fleurat-Lessard

Another intermediate upgrade. AnaPath is being integrated into Opt'n Path directly.
6 02/25/2013 08:30 pm Paul Fleurat-Lessard

Last part of Siesta input reading is done. Siesta should now workd fully.
5 02/25/2013 06:00 pm 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 11/16/2012 04:26 pm Paul Fleurat-Lessard

Cosmetic changes.
3 11/16/2012 04:23 pm Paul Fleurat-Lessard

A new analytical PES has been added: LEPS
Some minor corrections in a few files.
2 07/31/2012 04:30 pm 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).
1 12/04/2011 09:01 pm Paul Fleurat-Lessard

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