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Nom Taille Révision Âge Auteur Commentaire
Add2indzmat.f90 3,27 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
AlignPartial.f90 6,48 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
AnaPath.f90 7,33 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
AnalyzeGeom.f90 3,95 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Annul.f90 1,71 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
COPYING 33,71 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
CalcBMat_int.f90 4,06 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
CalcBMat_mixed.f90 4,19 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
CalcCnct.f90 5,16 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
CalcDist_cart.f90 13,61 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
CalcHess.f90 5,79 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
CalcRmsd.f90 8,54 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
CalcTangent.f90 7,28 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Calc_Xprim.f90 8,04 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Calc_baker.f90 42,05 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Calc_baker_allGeomF.f90 8,61 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Calc_mixed_frag.f90 36,11 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Calc_zmat.f90 33,22 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Calc_zmat_constr_frag.f90 68,26 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Calc_zmat_frag.f90 39,81 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
CheckPeriodicBound.f90 7,55 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Check_step.f90 6,18 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
CleanString.f90 2,57 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ConvGrad_Cart2Int.f90 5,59 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ConvXyzMixed.f90 4,78 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ConvXyzZmat.f90 4,76 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ConvertBakerInternal_cart.f90 25,25 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ConvertNumAt.f90 2,18 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ConvertZmat_cart.f90 4,57 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ConvertZmat_cart_3.f90 3,56 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Decomp_frag.f90 5,07 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Die.f90 2,47 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Egrad.f90 18,41 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
EgradPath.f90 30,58 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Energy_GEDIIS.f90 2,38 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Expand.f90 2,45 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Extrapol_baker.f90 11,89 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Extrapol_cart.f90 12,03 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Extrapol_int.f90 17,97 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Extrapol_mixed.f90 7,72 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Header.f90 3,22 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Hinvup_BFGS.f90 5,77 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Hinvup_DFP.f90 5,31 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Hupdate_Bofill.f90 4,35 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Hupdate_MS.f90 4,23 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Hupdate_all.f90 5,59 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
InString.f90 3,21 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Int2cart.f90 4,04 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
IntCoord_der.f90 51,01 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Io_module.f90 5,39 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Makefile 8,02 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Mat_util.f90 8,37 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Mixed2cart.f90 3,68 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
NoComment.f90 1,69 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
NoString.f90 1,93 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Opt_Geom.f90 20,22 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Path.f90 93,01 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Path.valid 1,05 ko 1 presque 14 ans Paul Fleurat-Lessard Initial Import
PathCreate.f90 40,87 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Path_module.f90 14,94 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
PrintAnaList.f90 3,88 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
PrintGeom.f90 6,83 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
PrintGeomVasp.f90 4,18 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ReadAnaList.f90 5,47 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ReadGeom_cart.f90 2,69 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ReadGeom_siesta.f90 2,43 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ReadGeom_turbomole.f90 2,52 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ReadGeom_vasp.f90 12,22 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ReadInput.f90 2,11 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ReadInput_gaussian.f90 7,29 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ReadInput_mopac.f90 6,1 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ReadInput_siesta.f90 17,97 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ReadInput_vasp.f90 6,13 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Read_geom.f90 2,17 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Rotation_matrix.f90 3,68 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
SearchInput.f90 3,08 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Set_FileDelim.f90 1,94 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Space.f90 3,78 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Space_GEDIIS.f90 3,89 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Space_GEDIIS_all.f90 4,2 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Space_all.f90 4,04 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Splin1D.f90 12,3 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Step_DIIS.f90 11,77 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Step_DIIS_all.f90 17,83 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Step_GDIIS_Simple_Err.f90 11,41 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Step_GEDIIS.f90 17,08 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Step_GEDIIS_All.f90 23,08 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Step_RFO_all.f90 9,66 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
TODO 716 octet 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
TestCart.f90 3,48 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
VarTypes.f90 2,27 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
VectorPer.f90 2,72 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Warning.f90 2,95 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
WriteInput_siesta.f90 2,93 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
WriteList.f90 2,21 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
WriteMixed_Gaussian.f90 4,16 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Write_path.f90 6,19 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
Write_vasp.f90 3,83 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
ZmatBuild.f90 32,92 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
addligne.f90 2,64 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
bib_oper.f90 6,27 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
egrad_LEPS.f90 5,12 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
egrad_ext.f90 3,61 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
egrad_gaussian.f90 7,16 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
egrad_mopac.f90 6,23 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
egrad_siesta.f90 7,29 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
egrad_test.f90 7,31 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
egrad_test_2D.f90 5,43 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
egrad_turbomole.f90 4,65 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
egrad_vasp.f90 5,19 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
freemv.f90 2,48 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
gaussj.f90 3,89 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
minv.f90 4,58 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
parameter.dat 625 octet 1 presque 14 ans Paul Fleurat-Lessard Initial Import
sinangle.f90 1,75 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
test_zmat.f90 2,31 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
upcase.f90 1,96 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...
valid.f90 5,4 ko 12 plus de 11 ans Paul Fleurat-Lessard v1.50 at last ! Unused files deleted. Licence i...

Dernières révisions

# Date Auteur Commentaire
12 05/03/2014 21:13 Paul Fleurat-Lessard

v1.50 at last ! Unused files deleted. Licence is now clearly AGPL
(GNU Affero General Public License)
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.

Voir les révisions

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