root / src / Extrapol_mixed.f90 @ 4
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SUBROUTINE Extrapol_mixed(s,dist,x0,y0,z0,xgeom,Coef) |
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! This subroutine constructs the path, and if dist<>Infinity, it samples |
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! the path to obtain geometries. |
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! Basically, you call it twice: i) dist=infinity, it will calculate the |
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! length of the path |
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! ii) dist finite, it will give you the images you want along the path. |
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! |
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! For now, it gives equidistant geometries |
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!!!!!!!!!!!!!!!! |
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! |
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! v2.0 |
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! Uses Mix2cart for conversions. |
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use Path_module |
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use Io_module |
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IMPLICIT NONE |
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REAL(KREAL), INTENT(OUT) :: s |
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REAL(KREAL), INTENT(IN) :: dist,X0(Nat),Y0(Nat),Z0(Nat) |
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REAL(KREAL), INTENT(IN) :: Xgeom(NGeomI),Coef(NGeomI,NCoord) |
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INTEGER(KINT) :: IdxGeom, I, J, K, Idx |
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REAL(KREAL) :: Rmsd,MRot(3,3), ds, u, v |
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REAL(KREAL) :: a_val, d |
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REAL(KREAL), ALLOCATABLE :: XyzTmp(:,:), XyzTmp2(:,:) ! (Nat,3) |
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REAL(KREAL), ALLOCATABLE :: IntCoordTmp(:),DerInt(:) ! (NCoord) |
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LOGICAL :: debug, print |
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LOGICAL, EXTERNAL :: valid |
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!We will calculate the length of the path, in MW coordinates... |
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! this is done is a stupid way: we interpolate the zmatrix values, |
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! convert them into cartesian, weight the cartesian |
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! and calculate the evolution of the distance ! |
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! We have to follow the same procedure for every geometry |
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! so even for the first one, we have to convert it from zmat |
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! to cartesian ! |
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debug=valid("pathcreate")
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print=valid("printgeom")
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if (debug) Call Header("Entering Extrapol_mixed")
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if (debug) WRITE(*,*) "NFroz,NCart",NFroz,NCart |
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ALLOCATE(XyzTmp(Nat,3),XyzTmp2(Nat,3),IntCoordTmp(NCoord),DerInt(NCoord)) |
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IdxGeom=1 |
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IntCoordTmp=IntCoordI(1,1:NCoord) |
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call Mixed2Cart(Nat,IndZmat,IntCoordTmp,XyzTmp2(1,1)) |
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XyzTmp=XyzTmp2 |
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! We align this geometry with the original one |
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! PFL 01/feb/2007: useless when dealing with more than three cartesian atoms |
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! PFL 17/July/2006: only if we have more than 4 atoms. |
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IF ((NCart.LT.3).AND.(Nat.GT.4)) THEN |
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! IF (Nat.GT.4) THEN |
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Call CalcRmsd(Nat, x0,y0,z0, & |
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xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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MRot,rmsd,FRot,FAlign) |
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END IF |
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XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
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IntCoordF(IdxGeom,:)=IntCoordI(1,:) |
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if (print.AND.(Dist.LE.1e20)) THEN |
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WRITE(IOOUT,'(1X,I5)') Nat |
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WRITE(IOOUT,*) "# Cartesian Coordinates for geom",IdxGeom |
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DO i=1,Nat |
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If (Renum) THEN |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
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(XyzTmp2(Order(I),J),J=1,3) |
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ELSE |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(OrderInv(I))), & |
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(XyzTmp2(I,J),J=1,3) |
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END IF |
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END DO |
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END IF |
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! Calculate tangents for first geometry |
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u=0.d0 |
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DO Idx=1,NCoord |
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call splintder(u,IntCoordTmp(Idx),DerInt(Idx),NGeomI,xgeom(1),IntCoordI(1,Idx),Coef(1,Idx)) |
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END DO |
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IntTangent(IdxGeom,:)=DerInt |
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! First geometry already initialized |
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s=0. |
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! valzmat=0.d0 |
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DO K=1,NMaxPtPath |
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u=real(K)/NMaxPtPath*(NGeomI-1.) |
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XYZTmp2=0. |
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! We generate the interpolated coordinates |
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DO Idx=1,NCoord |
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call splintder(u,IntCoordTmp(Idx),DerInt(Idx),NGeomI,xgeom(1),IntCoordI(1,Idx),Coef(1,Idx)) |
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END DO |
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! We convert it into Cartesian coordinates |
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call Mixed2Cart(Nat,IndZmat,IntCoordTmp,XyzTmp2(1,1)) |
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! We calculate ds |
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ds=0. |
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DO I=1,Nat |
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DO J=1,3 |
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ds=ds+MassAt(I)*(XYZTMp2(I,J)-XYZTmp(I,J))**2 |
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XYZTmp(I,J)=XyzTMP2(I,J) |
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ENDDO |
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ENDDO |
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s=s+sqrt(ds) |
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! if (debug) WRITE(*,*) "Debug u,s,dist",u,s,dist |
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if (s>=dist) THEN |
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s=s-dist |
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IdxGeom=IdxGeom+1 |
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XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
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IntCoordF(IdxGeom,:)=IntCoordTmp |
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IntTangent(IdxGeom,:)=DerInt |
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if (print) THEN |
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WRITE(IOOUT,'(1X,A,12(1X,F10.5))') "#Internal Coord",IntCoordTmp(1:NCoord) |
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WRITE(IOOUT,'(1X,A,12(1X,F10.5))') "#Internal tan",IntTangent(IdxGeom,1:NCoord) |
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WRITE(IOOUT,'(1X,I5)') Nat |
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WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K,u,Xgeom(NGeomI) |
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! PFL 01/feb/2007: useless when dealing with more than three cartesian atoms |
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! PFL 17/July/2006: only if we have more than 4 atoms. |
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IF ((NCart.LT.3).AND.(Nat.GT.4)) THEN |
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! IF (Nat.GT.4) THEN |
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Call CalcRmsd(Nat, x0,y0,z0, & |
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xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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MRot,rmsd,FRot,FAlign) |
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END IF |
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DO i=1,Nat |
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If (Renum) THEN |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
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(XyzTmp2(Order(I),J),J=1,3) |
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ELSE |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(OrderInv(I))), & |
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(XyzTmp2(I,J),J=1,3) |
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END IF |
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END DO |
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END IF |
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END IF |
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ENDDO |
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if ((s>=0.1*dist).AND.(IdxGeom.EQ.NGeomF)) THEN |
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WRITE(*,*) "** PathCreate ***" |
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WRITE(*,*) "Distribution of points along the path is wrong." |
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WRITE(*,*) "Increase value of NMaxPtPath in the input file" |
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WRITE(*,*) "Present value is:", NMaxPtPath |
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STOP |
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END IF |
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IdxGeom=NGeomF |
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! We have to add the last geometry. We copy the last geom of Initial geometries. |
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IntCoordF(IdxGeom,:)=IntCoordI(NGeomI,:) |
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IntTangent(IdxGeom,:)=DerInt |
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! we convert it to cartesian geom |
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call Mixed2Cart(Nat,IndZmat,IntCoordF(IdxGeom,1),XyzTmp2(1,1)) |
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XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
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if (print) THEN |
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WRITE(IOOUT,'(1X,I5)') Nat |
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WRITE(IOOUT,*) "# Cartesian coord for last Geometry ",IdxGeom,K,u,Xgeom(NGeomI) |
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! PFL 01/feb/2007: useless when dealing with more than three cartesian atoms |
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! PFL 17/July/2006: only if we have more than 4 atoms. |
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IF ((NCART.LT.3).AND.(Nat.GT.4)) THEN |
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! IF (Nat.GT.4) THEN |
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Call CalcRmsd(Nat, x0,y0,z0, & |
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xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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MRot,rmsd,FRot,FAlign) |
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END IF |
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DO i=1,Nat |
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If (Renum) THEN |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
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(XyzTmp2(Order(I),J),J=1,3) |
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ELSE |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(OrderInv(I))), & |
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(XyzTmp2(I,J),J=1,3) |
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END IF |
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END DO |
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END IF |
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if (debug) WRITE(*,*) 's final =',s |
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DEALLOCATE(XyzTmp,XyzTmp2) |
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if (debug) Call Header("Extrapol_Mixed Over")
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END SUBROUTINE EXTRAPOL_MIXED |