Révision 4
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)
Fichiers
- ajouté
- modifié
- copié
- renommé
- supprimé
- doc
- examples
- Mopac
- Test
- Cart
- Dep_tgt.awk
- Dep_tscan_m
- Dep_tscan_movie
- Dep_tscan_p
- HCN_PES_2D.dat
- HCN_cart.path (diff)
- HCN_irc.dat
- Path2dat.awk
- README (diff)
- Test
- run_Path (diff)
- Dep_tgt.awk
- Dep_tscan_m
- Dep_tscan_movie
- Dep_tscan_p
- HCN_PES_2D.dat
- HCN_irc.dat
- Path2dat.awk
- Zmat
- Dep_tgt.awk
- Dep_tscan_m
- Dep_tscan_movie
- Dep_tscan_p
- HCN_PES_2D.dat
- HCN_irc.dat
- Path2dat.awk
- Test
- Cart
- src
- CalcTangent.f90 (diff)
- Calc_baker.f90 (diff)
- Calc_baker_allGeomF.f90 (diff)
- Calc_zmat_constr_frag.f90 (diff)
- Calc_zmat_frag.f90 (diff)
- ConvertBakerInternal_cart.f90 (diff)
- Egrad.f90 (diff)
- EgradPath.f90 (diff)
- Egrad_baker.f90 (diff)
- Energy_GEDIIS.f90 (diff)
- Extrapol_baker.f90 (diff)
- Extrapol_cart.f90 (diff)
- Extrapol_int.f90 (diff)
- Ginvse.f90 (diff)
- Hinvup_BFGS.f90 (diff)
- Hinvup_DFP.f90
- Hupdate_MS.f90 (diff)
- Hupdate_all.f90 (diff)
- Makefile (diff)
- Opt_Geom.f90 (diff)
- Path.f90 (diff)
- PathCreate.f90 (diff)
- Path_module.f90 (diff)
- Read_geom.f90 (diff)
- Space_GEDIIS.f90 (diff)
- Space_GEDIIS_all.f90 (diff)
- Space_all.f90 (diff)
- Step_DIIS.f90 (diff)
- Step_DIIS_all.f90 (diff)
- Step_GDIIS_Simple_Err.f90 (diff)
- Step_GEDIIS.f90 (diff)
- Step_GEDIIS_All.f90 (diff)
- VectorPer.f90 (diff)
- egrad_chamfre.f90 (diff)
- egrad_gaussian.f90 (diff)
- freemv.f90 (diff)
- m_mrgrnk.f90 (diff)
- utils
- AnaPath (diff)
- AnaPathrel (diff)
- Xyz2Path.param (diff)