Révision 8 src/Egrad.f90

Egrad.f90 (revision 8)
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  ! a molecule with Geometry Geom (may be in internal coordinates),
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  ! using for now, either Gaussian or Ext, more general later.
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  use Path_module, only : Nat,AtName,Coord,dzdc,indzmat,Nom,Atome,massat,unit, &
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       prog,NCart,XyzGeomF,IntCoordF,BTransInv, XyzGeomI, renum, &
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  use Path_module, only : Nat,AtName,Coord,dzdc,indzmat,Atome,massat, &
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       prog,NCart,XyzGeomF, XyzGeomI, renum, &
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       GeomOld_all,BTransInvF,BTransInv_local,UMatF,UMat_local &
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       , BprimT,a0,ScanCoord, Coordinate,NPrim,BMat_BakerT,BBT,BBT_inv &
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      , Order,OrderInv, XPrimitiveF
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       , BprimT,ScanCoord, Coordinate,NPrim,BMat_BakerT,BBT,BBT_inv &
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      , OrderInv, XPrimitiveF
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  ! IntCoordF(NGeomF,NCoord),GeomOld_all(NGeomF,NCoord)
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  ! allocated in Path.f90

Formats disponibles : Unified diff