root / src / Extrapol_cart.f90 @ 2
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SUBROUTINE Extrapol_cart(iopt,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 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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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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! X0(Nat),Y0(Nat),Z0(Nat): reference geometry. |
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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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! Iopt: Number of the cycles for the optimization |
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INTEGER(KINT), INTENT(IN) :: Iopt |
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INTEGER(KINT) :: IdxGeom, I, J, K, Idx,Iat, IGeom |
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! NSpline is the number of points along the interpolating path |
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INTEGER(KINT) :: NSpline |
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! FileSpline: Filename to save the interpolating path coordinates |
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CHARACTER(LCHARS) :: FileSpline,TmpChar |
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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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|
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REAL(KREAL), ALLOCATABLE :: XyzTmp(:,:), XyzTmp2(:,:) ! (Nat,3) |
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REAL(KREAL), ALLOCATABLE :: DerXyz(:,:) ! Nat,3 |
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LOGICAL :: debug, print, printspline |
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LOGICAL, EXTERNAL :: valid |
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|
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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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|
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debug=valid("pathcreate")
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print=valid("printgeom")
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|
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printspline=(valid("printspline").AND.(dist<=1e30))
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|
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if (debug) Call Header("Entering Extrapol_cart")
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! We want 100 points along the interpolating path |
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NSpline=int(NMaxPtPath/100) |
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|
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if (printspline) THEN |
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WRITE(TmpChar,'(I5)') Iopt |
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FileSpline=Trim(adjustL(PathName)) // '_spline.' // AdjustL(TRIM(TmpChar)) |
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OPEN(IOTMP,FILE=FileSpline) |
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|
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END IF |
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|
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ALLOCATE(XyzTmp(Nat,3),XyzTmp2(Nat,3),DerXyz(Nat,3)) |
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|
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! XyzTmp2=Reshape(XyzGeomI(1,:,:),(/Nat,3/),ORDER=(/2,1/)) |
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|
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if (debug) THEN |
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WRITE(*,*) "DBG Extrapol_cart Initial geometries" |
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DO IGeom=1,NGeomI |
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WRITE(*,*) 'XyzGeomI, IGeom=',IGeom |
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DO I=1,Nat |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
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(XyzGeomI(IGeom,J,I),J=1,3) |
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END DO |
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END DO |
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END IF |
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|
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|
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! In order to mesure only the relevant distance between two points |
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! we align all geometries on the original one |
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|
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DO IGeom=1,NGeomI |
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XyzTmp2=Reshape(XyzGeomI(IGeom,:,:),(/Nat,3/),ORDER=(/2,1/)) |
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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.GT.4) 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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! PFL 8 Feb 2011 -> |
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! I add a flag to see if we should align or not. |
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! For small systems, it might be better to let the user align himself |
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IF (Align) THEN |
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if (NFroz.GT.0) THEN |
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Call AlignPartial(Nat,x0,y0,z0, & |
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xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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FrozAtoms,MRot) |
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ELSE |
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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,.TRUE.,.TRUE.) |
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END IF |
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! <- PFL 24 Nov 2008 |
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END IF |
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! -> PFL 8 Feb 2011 |
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! END IF |
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|
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XyzGeomI(IGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
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END DO |
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if (print) THEN |
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WRITE(*,*) "Aligned geometries" |
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DO J=1, NGeomI |
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WRITE(IOOUT,*) Nat |
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WRITE(IOOUT,*) " Aligned geometry ",J,"/",NGeomI |
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DO i=1,Nat |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
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XyzGeomI(J,1:3,I) |
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END DO |
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END DO |
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END IF |
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|
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XyzGeomF(1,:,:)=XyzGeomI(1,:,:) |
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! We initialize the first geometry |
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XyzTmp=Reshape(XyzGeomI(1,:,:),(/Nat,3/),ORDER=(/2,1/)) |
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|
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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.GT.4) 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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! PFL 8 Feb 2011 -> |
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! I add a flag to see if we should align or not. |
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! For small systems, it might be better to let the user align himself |
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IF (Align) THEN |
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if (NFroz.GT.0) THEN |
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Call AlignPartial(Nat,x0,y0,z0, & |
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xyzTmp(1,1),xyzTmp(1,2),xyzTMP(1,3), & |
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FrozAtoms,MRot) |
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ELSE |
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Call CalcRmsd(Nat, x0,y0,z0, & |
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xyzTmp(1,1),xyzTmp(1,2),xyzTMP(1,3), & |
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MRot,rmsd,.TRUE.,.TRUE.) |
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END IF |
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! <- PFL 24 Nov 2008 |
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END IF |
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! -> PFL 8 Feb 2011 |
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! END IF |
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|
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s=0.d0 |
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if (printspline) THEN |
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u=0.d0 |
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DO Iat=1,Nat |
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! We generate the interpolated coordinates |
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if (Linear) THEN |
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call LinearInt(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat)) |
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call LinearInt(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat)) |
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call LinearInt(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat)) |
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|
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ELSE |
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call splintder(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat),Coef(1,3*Iat-2)) |
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call splintder(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat),Coef(1,3*Iat-1)) |
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call splintder(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat),Coef(1,3*Iat)) |
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END IF |
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END DO |
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|
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WRITE(IOTMP,*) Nat |
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WRITE(IOTMP,'(1X,A,1X,F15.6)') "Debug Spline - Coord=Cart,s=",s |
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DO Iat=1,Nat |
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WRITE(IOTMP,'(1X,A2,3(1X,F15.6))') Nom(Atome(Iat)), & |
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(XyzTmp2(Iat,1:3)) |
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END DO |
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END IF |
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|
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IdxGeom=1 |
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|
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DO K=1,NMaxPtPath |
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u=real(K)/NMaxPtPath*(NGeomI-1.) |
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|
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DO Iat=1,Nat |
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! We generate the interpolated coordinates |
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if (Linear) THEN |
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call LinearInt(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat)) |
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call LinearInt(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat)) |
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call LinearInt(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat)) |
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|
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ELSE |
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call splintder(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat),Coef(1,3*Iat-2)) |
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call splintder(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat),Coef(1,3*Iat-1)) |
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call splintder(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat),Coef(1,3*Iat)) |
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END IF |
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END DO |
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|
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|
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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.GT.4) 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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! PFL 8 Feb 2011 -> |
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! I add a flag to see if we should align or not. |
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! For small systems, it might be better to let the user align himself |
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IF (Align) THEN |
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if (NFroz.GT.0) THEN |
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Call AlignPartial(Nat,x0,y0,z0, & |
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xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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FrozAtoms,MRot) |
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ELSE |
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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,.TRUE.,.TRUE.) |
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END IF |
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! <- PFL 24 Nov 2008 |
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END IF |
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! -> PFL 8 Feb 2011 |
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! END IF |
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|
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|
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|
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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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|
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! if (debug) WRITE(*,*) "Debug u,s,dist",u,s,dist |
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|
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if ((printspline).AND.(MOD(K,NSpline).EQ.0)) THEN |
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WRITE(IOTMP,*) Nat |
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WRITE(IOTMP,'(1X,A,1X,F15.6)') "Debug Spline - Coord=Cart,s=",s |
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DO Iat=1,Nat |
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WRITE(IOTMP,'(1X,A2,3(1X,F15.6))') Nom(Atome(Iat)), & |
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(XyzTmp2(Iat,1:3)) |
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END DO |
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END IF |
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|
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|
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if (s>=dist) THEN |
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|
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if (debug) THEN |
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WRITE(*,*) "DBG Interpol_cart",s |
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DO i=1,Nat |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
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(XyzTmp2(I,J),J=1,3) |
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END DO |
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END IF |
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|
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s=s-dist |
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IdxGeom=IdxGeom+1 |
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|
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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.GT.4) 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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! PFL 8 Feb 2011 -> |
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! I add a flag to see if we should align or not. |
| 268 |
! For small systems, it might be better to let the user align himself |
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IF (Align) THEN |
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if (NFroz.GT.0) THEN |
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Call AlignPartial(Nat,x0,y0,z0, & |
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xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
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FrozAtoms,MRot) |
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ELSE |
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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,.TRUE.,.TRUE.) |
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END IF |
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! <- PFL 24 Nov 2008 |
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END IF |
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! -> PFL 8 Feb 2011 |
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! END IF |
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|
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XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
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XyzTangent(IdxGeom,:)=Reshape(DerXyz(:,:),(/3*Nat/)) |
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|
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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 Geometry ",IdxGeom,K |
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|
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DO i=1,Nat |
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WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
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(XyzTmp2(I,J),J=1,3) |
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END DO |
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|
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END IF |
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END IF ! s>= dist |
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ENDDO ! K |
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|
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|
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if (s>=0.9*dist) THEN |
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s=s-dist |
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XyzTmp2=Reshape(XyzGeomI(NGeomI,:,:),(/Nat,3/),ORDER=(/2,1/)) |
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|
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if (printspline) THEN |
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WRITE(IOTMP,*) Nat |
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WRITE(IOTMP,*) "Debug Spline - Coord=Cart,s=",s |
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DO Iat=1,Nat |
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WRITE(IOTMP,'(1X,A2,3(1X,F15.6))') Nom(Atome(Iat)), & |
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(XyzTmp2(Iat,1:3)) |
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END DO |
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END IF |
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|
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|
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! We align this geometry with the original one |
| 316 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
| 317 |
! IF (Nat.GT.4) THEN |
| 318 |
! PFL 24 Nov 2008 -> |
| 319 |
! If we have frozen atoms we align only those ones. |
| 320 |
! PFL 8 Feb 2011 -> |
| 321 |
! I add a flag to see if we should align or not. |
| 322 |
! For small systems, it might be better to let the user align himself |
| 323 |
IF (Align) THEN |
| 324 |
if (NFroz.GT.0) THEN |
| 325 |
Call AlignPartial(Nat,x0,y0,z0, & |
| 326 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 327 |
FrozAtoms,MRot) |
| 328 |
ELSE |
| 329 |
Call CalcRmsd(Nat, x0,y0,z0, & |
| 330 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 331 |
MRot,rmsd,.TRUE.,.TRUE.) |
| 332 |
END IF |
| 333 |
! <- PFL 24 Nov 2008 |
| 334 |
END IF |
| 335 |
! -> PFL 8 Feb 2011 |
| 336 |
! END IF |
| 337 |
|
| 338 |
IdxGeom=IdxGeom+1 |
| 339 |
|
| 340 |
IF (IdxGeom.GT.NGeomF) THEN |
| 341 |
WRITE(IOOUT,*) "!!! ERROR in Extrapol_cart !!!!" |
| 342 |
WRITE(IOOUT,*) "Too many structures. Increase NMaxPath" |
| 343 |
WRITE(*,*) "** PathCreate ***" |
| 344 |
WRITE(*,*) "Distribution of points along the path is wrong." |
| 345 |
WRITE(*,*) "Increase value of NMaxPtPath in the input file" |
| 346 |
WRITE(*,*) "Present value is:", NMaxPtPath |
| 347 |
STOP |
| 348 |
END IF |
| 349 |
|
| 350 |
|
| 351 |
! We align this geometry with the original one |
| 352 |
! PFL 17/July/2006: only if we have more than 4 atoms. |
| 353 |
! IF (Nat.GT.4) THEN |
| 354 |
! PFL 24 Nov 2008 -> |
| 355 |
! If we have frozen atoms we align only those ones. |
| 356 |
! PFL 8 Feb 2011 -> |
| 357 |
! I add a flag to see if we should align or not. |
| 358 |
! For small systems, it might be better to let the user align himself |
| 359 |
IF (Align) THEN |
| 360 |
if (NFroz.GT.0) THEN |
| 361 |
Call AlignPartial(Nat,x0,y0,z0, & |
| 362 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 363 |
FrozAtoms,MRot) |
| 364 |
ELSE |
| 365 |
Call CalcRmsd(Nat, x0,y0,z0, & |
| 366 |
xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3), & |
| 367 |
MRot,rmsd,.TRUE.,.TRUE.) |
| 368 |
END IF |
| 369 |
! <- PFL 24 Nov 2008 |
| 370 |
END IF |
| 371 |
! -> PFL 8 Feb 2011 |
| 372 |
! END IF |
| 373 |
|
| 374 |
XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/)) |
| 375 |
XyzTangent(IdxGeom,:)=Reshape(DerXyz(:,:),(/3*Nat/)) |
| 376 |
|
| 377 |
if (print) THEN |
| 378 |
WRITE(IOOUT,'(1X,I5)') Nat |
| 379 |
WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K |
| 380 |
|
| 381 |
DO i=1,Nat |
| 382 |
WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)), & |
| 383 |
(XyzTmp2(I,J),J=1,3) |
| 384 |
END DO |
| 385 |
END IF |
| 386 |
END IF |
| 387 |
|
| 388 |
DEALLOCATE(XyzTmp,XyzTmp2) |
| 389 |
|
| 390 |
if (debug) WRITE(*,*) 's final =',s |
| 391 |
|
| 392 |
if (printspline) CLOSE(IOTMP) |
| 393 |
|
| 394 |
if (debug) Call Header("Extrapol_cart over")
|
| 395 |
|
| 396 |
END SUBROUTINE EXTRAPOL_CART |