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Révision 4

Ajouté par Paul Fleurat-Lessard il y a plus de 7 ans

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.

Small changes:
- Also added two flags: CalcEReac and CalcEProd. If .TRUE. Path will
compute the energy of the reactant
(and/or Product) at the begining of the calculations.
This is useful if you start from non optimized points.
- the HesUpd flag is replaced by Hupdate
- some code cleaning stuff (tab were replaced by spaces, some typos)
- some utilities have been improved for analysis of the HCN example (in ~/examples/Test)


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