Révision 7 src/Extrapol_int.f90

Extrapol_int.f90 (revision 7)
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  ! Default value of FAlign=.TRUE.
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  use Path_module, only : NMaxPtPath, IntCoordI, Pi, IndZmat, XyzGeomF, &
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       IntCoordF, IntTangent, Renum, Nom, Order, MassAt, SGeom, XyzGeomI, &
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       Atome, Nat, NGeomI, NCoord, NGeomF, OrderInv,NFroz,FrozAtoms
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       Atome, Nat, NGeomI, NCoord, NGeomF, OrderInv,NFroz,FrozAtoms,Align
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  ! IndZmat(Nat,5)
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  use Io_module
......
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  END DO
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  ! We align this geometry with the original one
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  ! PFL 17/July/2006: only if we have more than 4 atoms.
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  IF (Nat.GE.4) THEN
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  ! PFL 17/July/2006: only if we have more than 4 atoms. 
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! PFL 2013 Feb 27 ... or if the user asks for it
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  IF ((Nat.GE.4).OR.Align) THEN
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     ! The rotation matrix MRot has INTENT(OUT) in subroutine rotation_matrix(...),
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     ! which is called in the CalcRmsd(...).
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     ! PFL 24 Nov 2008 ->
......
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             XYzTMP2(1,1), XYzTMP2(1,2),XYzTMP2(1,3))
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     END DO
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     IF (Nat.GE.4) THEN
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     IF ((Nat.GE.4).OR.Align) THEN
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        ! PFL 24 Nov 2008 ->
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        ! If we have frozen atoms we align only those ones.
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        if (NFroz.GT.0) THEN
......
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           XYZTmp(I,J)=XyzTMP2(I,J)
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        END DO
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     END DO
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     s=s+sqrt(ds)
......
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           WRITE(IOOUT,'(1X,I5)') Nat
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           WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K
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           ! PFL 17/July/2006: only if we have more than 4 atoms.
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           IF (Nat.GE.4) THEN
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           IF ((Nat.GE.4).OR.Align) THEN
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              ! PFL 24 Nov 2008 ->
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              ! If we have frozen atoms we align only those ones.
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              if (NFroz.GT.0) THEN
......
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  if (s>=0.9*dist) THEN
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     if (debug) WRITE(*,*) "DBG Extrapol_int L383: Adding last geom"
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     write(*,*) "Extrapol_int u,xgeom(NGeomI),s,dist,s-dist",u,xgeom(NGeomI),s,dist,s-dist
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     if (debug) write(*,*) "Extrapol_int u,xgeom(NGeomI),s,dist,s-dist",u,xgeom(NGeomI),s,dist,s-dist
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!     u=xgeom(NGeomI)
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     s=s-dist
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......
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        WRITE(IOOUT,'(1X,I5)') Nat
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        WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K
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        ! PFL 17/July/2006: only if we have more than 4 atoms.
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        IF (Nat.GE.4) THEN
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        IF ((Nat.GE.4).OR.Align) THEN
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           ! PFL 24 Nov 2008 ->
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           ! If we have frozen atoms we align only those ones.
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           if (NFroz.GT.0) THEN

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