## root / src @ 10

Name | Size | Revision | Age | Author | Comment |
---|---|---|---|---|---|

blas | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import | |

lapack | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import | |

Add2indzmat.f90 | 2 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

AlignPartial.f90 | 5.2 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

AnaPath.f90 | 6 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

AnalyzeGeom.f90 | 2.6 kB | 7 | over 8 years | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |

Annul.f90 | 418 Bytes | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

CalcBMat_int.f90 | 2.8 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

CalcBMat_mixed.f90 | 2.9 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

CalcCnct.f90 | 3.9 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

CalcDist_cart.f90 | 12.3 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

CalcHess.f90 | 4.5 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

CalcRmsd.f90 | 6.8 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

CalcTangent.f90 | 6 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Calc_Xprim.f90 | 6.7 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Calc_baker.f90 | 40.7 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Calc_baker_allGeomF.f90 | 7.3 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Calc_mixed_frag.f90 | 37.7 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Calc_zmat.f90 | 31.9 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Calc_zmat_constr_frag.f90 | 66.6 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Calc_zmat_frag.f90 | 40.6 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

CheckPeriodicBound.f90 | 6.3 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

Check_step.f90 | 4.9 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

CleanString.f90 | 523 Bytes | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

ConvGrad_Cart2Int.f90 | 4.3 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

ConvXyzMixed.f90 | 3.5 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

ConvXyzZmat.f90 | 3.5 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

ConvertBakerInternal_cart.f90 | 23.9 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

ConvertNumAt.f90 | 896 Bytes | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

ConvertZmat_cart.f90 | 3.3 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

ConvertZmat_cart_3.f90 | 2.3 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Decomp_frag.f90 | 3.7 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Die.f90 | 1.4 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

Egrad.f90 | 17.3 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

EgradPath.f90 | 27.8 kB | 9 | over 8 years | Paul Fleurat-Lessard | Documentation has been improved in Mini_help, a... |

Energy_GEDIIS.f90 | 1.1 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Expand.f90 | 1.1 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

Extrapol_baker.f90 | 10.6 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Extrapol_cart.f90 | 10.7 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

Extrapol_int.f90 | 16.7 kB | 7 | over 8 years | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |

Extrapol_mixed.f90 | 6.4 kB | 7 | over 8 years | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |

Ginvse.f90 | 8.5 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

Header.f90 | 1.9 kB | 9 | over 8 years | Paul Fleurat-Lessard | Documentation has been improved in Mini_help, a... |

Hinvup_BFGS.f90 | 4.5 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Hinvup_DFP.f90 | 4 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Hupdate_Bofill.f90 | 3 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Hupdate_MS.f90 | 2.9 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Hupdate_all.f90 | 4.3 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

InString.f90 | 1.9 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

Int2cart.f90 | 2.7 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

IntCoord_der.f90 | 49.7 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Io_module.f90 | 3.8 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

Makefile | 9.5 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Mat_util.f90 | 8.2 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Mixed2cart.f90 | 2.4 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

NoComment.f90 | 397 Bytes | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

NoString.f90 | 638 Bytes | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

Opt_Geom.f90 | 18.9 kB | 9 | over 8 years | Paul Fleurat-Lessard | Documentation has been improved in Mini_help, a... |

Path.f90 | 89.9 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

Path.valid | 1.1 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

PathCreate.f90 | 39.5 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

Path_module.f90 | 13.6 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

PrintAnaList.f90 | 2.6 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

PrintGeom.f90 | 4.3 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

PrintGeomVasp.f90 | 2.9 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

ReadAnaList.f90 | 4.2 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

ReadGeom_cart.f90 | 1.4 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

ReadGeom_siesta.f90 | 1.1 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

ReadGeom_turbomole.f90 | 1.2 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

ReadGeom_vasp.f90 | 7.7 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

ReadInput.f90 | 824 Bytes | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

ReadInput_gaussian.f90 | 6 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

ReadInput_mopac.f90 | 4.8 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

ReadInput_siesta.f90 | 16.7 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

ReadInput_vasp.f90 | 4.8 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

Read_geom.f90 | 885 Bytes | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Rotation_matrix.f90 | 2.4 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

SearchInput.f90 | 1.8 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

Space.f90 | 2.3 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Space_GEDIIS.f90 | 2.3 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Space_GEDIIS_all.f90 | 2.7 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Space_all.f90 | 2.6 kB | 3 | over 8 years | Paul Fleurat-Lessard | A new analytical PES has been added: LEPS Some ... |

Splin1D.f90 | 11 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Std_ori.f90 | 3.3 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

Step_DIIS.f90 | 10.3 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Step_DIIS_all.f90 | 16.3 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Step_GDIIS_Simple_Err.f90 | 9.9 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Step_GEDIIS.f90 | 15.7 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Step_GEDIIS_All.f90 | 21.6 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Step_RFO_all.f90 | 8.4 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

Tensor.f90 | 2.8 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

TestCart.f90 | 2.2 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

VarTypes.f90 | 996 Bytes | 7 | over 8 years | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |

VectorPer.f90 | 1.4 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

Warning.f90 | 1.6 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

WriteInput_siesta.f90 | 1.6 kB | 7 | over 8 years | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |

WriteList.f90 | 933 Bytes | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

Write_path.f90 | 4.9 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

Write_vasp.f90 | 2.5 kB | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

ZmatBuild.f90 | 31.6 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

addligne.f90 | 1.3 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

bib_oper.f90 | 5 kB | 7 | over 8 years | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |

cmshft.f90 | 1.6 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

egrad_LEPS.f90 | 3.8 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

egrad_chamfre.f90 | 25.8 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

egrad_ext.f90 | 2.3 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

egrad_gaussian.f90 | 5.9 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

egrad_mopac.f90 | 4.9 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

egrad_siesta.f90 | 6 kB | 10 | about 8 years | Paul Fleurat-Lessard | Periodic calculations are now handled for Siest... |

egrad_test.f90 | 6 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

egrad_test_2D.f90 | 4.1 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

egrad_turbomole.f90 | 3.4 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

egrad_vasp.f90 | 3.9 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

freemv.f90 | 1.2 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

gaussj.f90 | 2.1 kB | 2 | almost 10 years | Paul Fleurat-Lessard | No new functionalities. A small bug corrected, ... |

m_mrgrnk.f90 | 17.7 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

minv.f90 | 3 kB | 3 | over 8 years | Paul Fleurat-Lessard | A new analytical PES has been added: LEPS Some ... |

parameter.dat | 625 Bytes | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

refsor.f90 | 14.4 kB | 3 | over 8 years | Paul Fleurat-Lessard | A new analytical PES has been added: LEPS Some ... |

sinangle.f90 | 460 Bytes | 7 | over 8 years | Paul Fleurat-Lessard | Another intermediate upgrade. AnaPath is being ... |

test_zmat.f90 | 1.2 kB | 1 | over 9 years | Paul Fleurat-Lessard | Initial Import |

upcase.f90 | 678 Bytes | 5 | over 8 years | Paul Fleurat-Lessard | This is an intermediate update (kind of v1.47-v... |

valid.f90 | 4.1 kB | 8 | over 8 years | Paul Fleurat-Lessard | Siesta is working, and I have added one example... |

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