Révision 8 src/Path_module.f90

Path_module.f90 (revision 8)
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  INTEGER(KINT), PARAMETER :: MaxFroz=100
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  REAL(KREAL), PARAMETER :: a0=0.529177249d0
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  REAL(KREAL), PARAMETER :: Unit=1.d0/a0
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  REAL(KREAL), PARAMETER :: au2kcal=627.509608d0
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  REAL(KREAL) :: Pi
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 ! Frozen contains the indices of frozen atoms
......
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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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! Name of the Gplot file to see the path evolution
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  CHARACTER(LCHARS) :: GplotFile
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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

Formats disponibles : Unified diff