Revision 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,sdist",u,xgeom(NGeomI),s,dist,sdist 

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if (debug) write(*,*) "Extrapol_int u,xgeom(NGeomI),s,dist,sdist",u,xgeom(NGeomI),s,dist,sdist


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! u=xgeom(NGeomI) 
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s=sdist 
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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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