Statistiques
| Révision :

root / src @ 8

Nom Taille Révision Âge Auteur Commentaire
  blas 1 presque 7 ans Paul Fleurat-Lessard Initial Import
  lapack 1 presque 7 ans Paul Fleurat-Lessard Initial Import
Add2indzmat.f90 1,97 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
AlignPartial.f90 5,26 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
AnaPath.f90 6,03 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
AnalyzeGeom.f90 2,64 ko 7 plus de 5 ans Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Annul.f90 418 octet 1 presque 7 ans Paul Fleurat-Lessard Initial Import
CalcBMat_int.f90 2,76 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CalcBMat_mixed.f90 2,89 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CalcCnct.f90 3,66 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
CalcDist_cart.f90 12,3 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
CalcHess.f90 4,49 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CalcRmsd.f90 6,84 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CalcTangent.f90 5,98 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Calc_Xprim.f90 6,74 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Calc_baker.f90 40,75 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Calc_baker_allGeomF.f90 7,31 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Calc_mixed_frag.f90 37,67 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Calc_zmat.f90 31,92 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Calc_zmat_constr_frag.f90 66,62 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Calc_zmat_frag.f90 40,61 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
CheckPeriodicBound.f90 2,51 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Check_step.f90 4,88 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
CleanString.f90 523 octet 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
ConvGrad_Cart2Int.f90 4,29 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
ConvXyzMixed.f90 3,48 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
ConvXyzZmat.f90 3,46 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
ConvertBakerInternal_cart.f90 23,95 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
ConvertNumAt.f90 896 octet 1 presque 7 ans Paul Fleurat-Lessard Initial Import
ConvertZmat_cart.f90 3,27 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
ConvertZmat_cart_3.f90 2,26 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Decomp_frag.f90 3,66 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Die.f90 1,45 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Egrad.f90 15,52 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
EgradPath.f90 27,75 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Energy_GEDIIS.f90 1,08 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Expand.f90 1,14 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
Extrapol_baker.f90 10,59 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Extrapol_cart.f90 10,73 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Extrapol_int.f90 16,67 ko 7 plus de 5 ans Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Extrapol_mixed.f90 6,42 ko 7 plus de 5 ans Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
Ginvse.f90 8,53 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
Header.f90 692 octet 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Hinvup_BFGS.f90 4,47 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Hinvup_DFP.f90 4,01 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Hupdate_Bofill.f90 3,05 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Hupdate_MS.f90 2,93 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Hupdate_all.f90 4,29 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
InString.f90 1,91 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Int2cart.f90 2,74 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
IntCoord_der.f90 49,71 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Io_module.f90 3,73 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Makefile 9,51 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Mat_util.f90 8,19 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Mixed2cart.f90 2,38 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Opt_Geom.f90 16,91 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Path.f90 83,71 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Path.valid 1,05 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
PathCreate.f90 39,52 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Path_module.f90 12,88 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
PrintAnaList.f90 2,57 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
PrintGeom.f90 4,32 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
PrintGeomVasp.f90 2,87 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
ReadAnaList.f90 4,17 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
ReadGeom_cart.f90 1,39 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadGeom_siesta.f90 1,13 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadGeom_turbomole.f90 1,22 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadGeom_vasp.f90 7,72 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadInput.f90 824 octet 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
ReadInput_gaussian.f90 4,28 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
ReadInput_mopac.f90 3,16 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ReadInput_siesta.f90 12,4 ko 6 plus de 5 ans Paul Fleurat-Lessard Last part of Siesta input reading is done. Sies...
ReadInput_vasp.f90 4,81 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Read_geom.f90 885 octet 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Rotation_matrix.f90 2,45 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
SearchInput.f90 1,78 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Space.f90 2,3 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Space_GEDIIS.f90 2,34 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Space_GEDIIS_all.f90 2,65 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Space_all.f90 2,56 ko 3 environ 6 ans Paul Fleurat-Lessard A new analytical PES has been added: LEPS Some ...
Splin1D.f90 10,99 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Std_ori.f90 3,26 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
Step_DIIS.f90 10,33 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Step_DIIS_all.f90 16,32 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Step_GDIIS_Simple_Err.f90 9,86 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Step_GEDIIS.f90 15,66 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Step_GEDIIS_All.f90 21,64 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Step_RFO_all.f90 8,38 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
Tensor.f90 2,8 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
TestCart.f90 2,18 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
VarTypes.f90 996 octet 7 plus de 5 ans Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
VectorPer.f90 1,42 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
Warning.f90 1,64 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
WriteInput_siesta.f90 1,63 ko 7 plus de 5 ans Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
WriteList.f90 933 octet 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
Write_path.f90 4,89 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
Write_vasp.f90 2,53 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
ZmatBuild.f90 31,62 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
addligne.f90 1,34 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
bib_oper.f90 4,95 ko 7 plus de 5 ans Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
cmshft.f90 1,6 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
egrad_LEPS.f90 3,82 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
egrad_chamfre.f90 25,75 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
egrad_ext.f90 2,3 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
egrad_gaussian.f90 5,85 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
egrad_mopac.f90 4,54 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
egrad_siesta.f90 5,41 ko 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
egrad_test.f90 6,01 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
egrad_test_2D.f90 4,13 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
egrad_turbomole.f90 3,35 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
egrad_vasp.f90 3,89 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...
freemv.f90 1,24 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
gaussj.f90 2,14 ko 2 plus de 6 ans Paul Fleurat-Lessard No new functionalities. A small bug corrected, ...
m_mrgrnk.f90 17,68 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
minv.f90 3,03 ko 3 environ 6 ans Paul Fleurat-Lessard A new analytical PES has been added: LEPS Some ...
parameter.dat 625 octet 1 presque 7 ans Paul Fleurat-Lessard Initial Import
refsor.f90 14,36 ko 3 environ 6 ans Paul Fleurat-Lessard A new analytical PES has been added: LEPS Some ...
sinangle.f90 460 octet 7 plus de 5 ans Paul Fleurat-Lessard Another intermediate upgrade. AnaPath is being ...
test_zmat.f90 1,19 ko 1 presque 7 ans Paul Fleurat-Lessard Initial Import
upcase.f90 678 octet 5 plus de 5 ans Paul Fleurat-Lessard This is an intermediate update (kind of v1.47-v...
valid.f90 4,09 ko 8 plus de 5 ans Paul Fleurat-Lessard Siesta is working, and I have added one example...

Dernières révisions

# Date Auteur Commentaire
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.

2 31/07/2012 16:30 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 04/12/2011 21:01 Paul Fleurat-Lessard

Initial Import

Voir les révisions

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