root / src @ 11
| Nom | Taille | Révision | Âge | Auteur | Commentaire |
|---|---|---|---|---|---|
| blas | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import | |
| lapack | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import | |
| Add2indzmat.f90 | 1,97 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| AlignPartial.f90 | 5,17 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| AnaPath.f90 | 6,03 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| AnalyzeGeom.f90 | 2,64 ko | 7 | plus de 12 ans | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |
| Annul.f90 | 418 octet | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| CalcBMat_int.f90 | 2,76 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| CalcBMat_mixed.f90 | 2,89 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| CalcCnct.f90 | 3,86 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| CalcDist_cart.f90 | 12,3 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| CalcHess.f90 | 4,49 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| CalcRmsd.f90 | 7,24 ko | 11 | environ 12 ans | Paul Fleurat-Lessard | Some bugs corrected. |
| CalcTangent.f90 | 5,98 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Calc_Xprim.f90 | 6,74 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Calc_baker.f90 | 40,75 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Calc_baker_allGeomF.f90 | 7,31 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Calc_mixed_frag.f90 | 37,67 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Calc_zmat.f90 | 31,92 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Calc_zmat_constr_frag.f90 | 66,62 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Calc_zmat_frag.f90 | 40,61 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| CheckPeriodicBound.f90 | 6,25 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| Check_step.f90 | 4,88 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| CleanString.f90 | 523 octet | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| ConvGrad_Cart2Int.f90 | 4,29 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| ConvXyzMixed.f90 | 3,48 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| ConvXyzZmat.f90 | 3,46 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| ConvertBakerInternal_cart.f90 | 23,95 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| ConvertNumAt.f90 | 896 octet | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| ConvertZmat_cart.f90 | 3,27 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| ConvertZmat_cart_3.f90 | 2,26 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Decomp_frag.f90 | 3,66 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Die.f90 | 1,45 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| Egrad.f90 | 17,32 ko | 11 | environ 12 ans | Paul Fleurat-Lessard | Some bugs corrected. |
| EgradPath.f90 | 27,75 ko | 9 | plus de 12 ans | Paul Fleurat-Lessard | Documentation has been improved in Mini_help, a... |
| Energy_GEDIIS.f90 | 1,08 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Expand.f90 | 1,14 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| Extrapol_baker.f90 | 10,59 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Extrapol_cart.f90 | 10,73 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| Extrapol_int.f90 | 16,67 ko | 7 | plus de 12 ans | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |
| Extrapol_mixed.f90 | 6,42 ko | 7 | plus de 12 ans | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |
| Ginvse.f90 | 8,53 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| Header.f90 | 1,93 ko | 9 | plus de 12 ans | Paul Fleurat-Lessard | Documentation has been improved in Mini_help, a... |
| Hinvup_BFGS.f90 | 4,47 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Hinvup_DFP.f90 | 4,01 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Hupdate_Bofill.f90 | 3,05 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Hupdate_MS.f90 | 2,93 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Hupdate_all.f90 | 4,29 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| InString.f90 | 1,91 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| Int2cart.f90 | 2,74 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| IntCoord_der.f90 | 49,71 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Io_module.f90 | 3,75 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| Makefile | 9,51 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Mat_util.f90 | 8,19 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Mixed2cart.f90 | 2,38 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| NoComment.f90 | 397 octet | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| NoString.f90 | 638 octet | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| Opt_Geom.f90 | 18,94 ko | 9 | plus de 12 ans | Paul Fleurat-Lessard | Documentation has been improved in Mini_help, a... |
| Path.f90 | 89,9 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| Path.valid | 1,05 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| PathCreate.f90 | 39,52 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| Path_module.f90 | 13,63 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| PrintAnaList.f90 | 2,57 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| PrintGeom.f90 | 4,32 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| PrintGeomVasp.f90 | 2,87 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| ReadAnaList.f90 | 4,17 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| ReadGeom_cart.f90 | 1,39 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| ReadGeom_siesta.f90 | 1,13 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| ReadGeom_turbomole.f90 | 1,22 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| ReadGeom_vasp.f90 | 7,72 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| ReadInput.f90 | 824 octet | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| ReadInput_gaussian.f90 | 5,99 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| ReadInput_mopac.f90 | 4,8 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| ReadInput_siesta.f90 | 16,66 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| ReadInput_vasp.f90 | 4,83 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| Read_geom.f90 | 885 octet | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Rotation_matrix.f90 | 2,45 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| SearchInput.f90 | 1,78 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| Space.f90 | 2,3 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Space_GEDIIS.f90 | 2,34 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Space_GEDIIS_all.f90 | 2,65 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Space_all.f90 | 2,56 ko | 3 | presque 13 ans | Paul Fleurat-Lessard | A new analytical PES has been added: LEPS Some ... |
| Splin1D.f90 | 10,99 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Std_ori.f90 | 3,26 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| Step_DIIS.f90 | 10,33 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Step_DIIS_all.f90 | 16,32 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Step_GDIIS_Simple_Err.f90 | 9,86 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Step_GEDIIS.f90 | 15,66 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Step_GEDIIS_All.f90 | 21,64 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Step_RFO_all.f90 | 8,38 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| Tensor.f90 | 2,8 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| TestCart.f90 | 2,18 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| VarTypes.f90 | 996 octet | 7 | plus de 12 ans | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |
| VectorPer.f90 | 1,42 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| Warning.f90 | 1,64 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| WriteInput_siesta.f90 | 1,63 ko | 7 | plus de 12 ans | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |
| WriteList.f90 | 933 octet | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| Write_path.f90 | 4,89 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| Write_vasp.f90 | 2,53 ko | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| ZmatBuild.f90 | 31,62 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| addligne.f90 | 1,34 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| bib_oper.f90 | 4,95 ko | 7 | plus de 12 ans | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |
| cmshft.f90 | 1,6 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| egrad_LEPS.f90 | 3,82 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| egrad_chamfre.f90 | 25,75 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| egrad_ext.f90 | 2,3 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| egrad_gaussian.f90 | 5,86 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| egrad_mopac.f90 | 4,93 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| egrad_siesta.f90 | 5,99 ko | 10 | plus de 12 ans | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |
| egrad_test.f90 | 6,01 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| egrad_test_2D.f90 | 4,13 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| egrad_turbomole.f90 | 3,35 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| egrad_vasp.f90 | 3,89 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
| freemv.f90 | 1,24 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| gaussj.f90 | 2,14 ko | 2 | environ 13 ans | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |
| m_mrgrnk.f90 | 17,68 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| minv.f90 | 3,03 ko | 3 | presque 13 ans | Paul Fleurat-Lessard | A new analytical PES has been added: LEPS Some ... |
| parameter.dat | 625 octet | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| refsor.f90 | 14,36 ko | 3 | presque 13 ans | Paul Fleurat-Lessard | A new analytical PES has been added: LEPS Some ... |
| sinangle.f90 | 460 octet | 7 | plus de 12 ans | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |
| test_zmat.f90 | 1,19 ko | 1 | presque 14 ans | Paul Fleurat-Lessard | Initial Import |
| upcase.f90 | 678 octet | 5 | plus de 12 ans | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |
| valid.f90 | 4,09 ko | 8 | plus de 12 ans | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |
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