Révision 7 src/Path_module.f90

Path_module.f90 (revision 7)
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! two initial geometries
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  REAL(KREAL) :: BoxTol=0.5
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  LOGICAL :: Freq, MW, Bohr, Renum, Hinv
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! OptReac: if TRUE the reactants will be optimized. Default is FALSE
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  LOGICAL :: OptReac
......
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! CalEProd: if TRUE the products energy will be computed. Default is FALSE
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! Not compatible with RunMode=Para
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  LOGICAL :: CalcEProd
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! AnaGeom: if TRUE the geometries are analyzed
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  LOGICAL :: AnaGeom
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! Name of the file to analyse geometries
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  CHARACTER(LCHARS) :: AnaFile
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! Nb: number of variables to monitor, including Centers of Mass
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  INTEGER(KINT) :: Nb
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! NbVar: number of geometrical variables to monitor
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  INTEGER(KINT) :: NbVar
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! NbCom: number of center of mass to create
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  INTEGER(KINT) :: NbCom
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  TYPE(ListCoord), POINTER :: GeomList,CurVar
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  TYPE(Barycenter), POINTER :: Bary,CurBary
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! Format to print the values
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  CHARACTER(VLCHARS) :: FormAna
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! Factor to use to print the values
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  REAL(KREAL), ALLOCATABLE :: PrintGeomFactor(:) ! NbVar
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! How to update the Hessian
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  LOGICAL :: IniHup,HupNeighbour
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  REAL(KREAL) :: Fact,FTan

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