Chimie Théorique » OpenPath

SUBROUTINE Extrapol_cart(iopt,s,dist,x0,y0,z0,xgeom,Coef)

  ! This subroutine constructs the path, and if dist<>Infinity, it samples

  ! the path to obtain geometries.

  ! Basically, you call it twice: i) dist=infinity, it will calculate the length of the path

  ! ii) dist finite, it will give you the images you want along the path.

  !

  ! For now, it gives equidistant geometries

  !

  use Path_module

  use Io_module

  IMPLICIT NONE

  REAL(KREAL), INTENT(OUT) :: s

  ! X0(Nat),Y0(Nat),Z0(Nat): reference geometry.

  REAL(KREAL), INTENT(IN) :: dist,X0(Nat),Y0(Nat),Z0(Nat)

  REAL(KREAL), INTENT(IN) :: Xgeom(NGeomI),Coef(NGeomI,NCoord)

! Iopt: Number of the cycles for the optimization

  INTEGER(KINT), INTENT(IN) :: Iopt

  INTEGER(KINT) :: IdxGeom, I, J, K, Idx,Iat, IGeom

! NSpline is the number of points along the interpolating path

  INTEGER(KINT) :: NSpline

! FileSpline: Filename to save the interpolating path coordinates

  CHARACTER(LCHARS) :: FileSpline,TmpChar

  REAL(KREAL) :: Rmsd,MRot(3,3), ds, u, v

  REAL(KREAL) :: a_val, d

  REAL(KREAL), ALLOCATABLE :: XyzTmp(:,:), XyzTmp2(:,:) ! (Nat,3)

  REAL(KREAL), ALLOCATABLE :: DerXyz(:,:) ! Nat,3

  LOGICAL ::  debug, print, printspline

  LOGICAL, EXTERNAL :: valid

  !We will calculate the length of the path, in MW coordinates...

  ! this is done is a stupid way: we interpolate the zmatrix values,

  ! convert them into cartesian, weight the cartesian

  ! and calculate the evolution of the distance !

  ! We have to follow the same procedure for every geometry

  ! so even for the first one, we have to convert it from zmat

  ! to cartesian !

  debug=valid("pathcreate")

  print=valid("printgeom")

  printspline=(valid("printspline").AND.(dist<=1e30))

  if (debug) Call Header("Entering Extrapol_cart")

! We want 100 points along the interpolating path

  NSpline=int(NMaxPtPath/100)

  if (printspline) THEN

     WRITE(TmpChar,'(I5)') Iopt

     FileSpline=Trim(adjustL(PathName)) // '_spline.' // AdjustL(TRIM(TmpChar))

     OPEN(IOTMP,FILE=FileSpline)

  END IF

  ALLOCATE(XyzTmp(Nat,3),XyzTmp2(Nat,3),DerXyz(Nat,3))

!  XyzTmp2=Reshape(XyzGeomI(1,:,:),(/Nat,3/),ORDER=(/2,1/))

  if (debug) THEN

     WRITE(*,*) "DBG Extrapol_cart Initial geometries"

     DO IGeom=1,NGeomI

        WRITE(*,*) 'XyzGeomI, IGeom=',IGeom

        DO I=1,Nat

           WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)),      &

                (XyzGeomI(IGeom,J,I),J=1,3)

        END DO

     END DO

  END IF

! In order to mesure only the relevant distance between two points

! we align all geometries on the original one

   DO IGeom=1,NGeomI

      XyzTmp2=Reshape(XyzGeomI(IGeom,:,:),(/Nat,3/),ORDER=(/2,1/))

  ! We align this geometry with the original one

  ! PFL 17/July/2006: only if we have more than 4 atoms.

!  IF (Nat.GT.4) THEN

! PFL 24 Nov 2008 ->

! If we have frozen atoms we align only those ones.

! PFL 8 Feb 2011 ->

! I add a flag to see if we should align or not.

! For small systems, it might be better to let the user align himself

      IF (Align) THEN

         if (NFroz.GT.0) THEN

            Call AlignPartial(Nat,x0,y0,z0,                     &

                 xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3),       &

                 FrozAtoms,MRot)

         ELSE

            Call  CalcRmsd(Nat, x0,y0,z0,                              &

                 xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3),       &

                 MRot,rmsd,.TRUE.,.TRUE.)

         END IF

! <- PFL 24 Nov 2008

      END IF

! -> PFL 8 Feb 2011

!  END IF

  XyzGeomI(IGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/))

 END DO

   if (print) THEN

      WRITE(*,*) "Aligned geometries"

      DO J=1, NGeomI

         WRITE(IOOUT,*) Nat

         WRITE(IOOUT,*) " Aligned geometry ",J,"/",NGeomI

           DO i=1,Nat

              WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)),    &

                   XyzGeomI(J,1:3,I)

           END DO

        END DO

     END IF

  XyzGeomF(1,:,:)=XyzGeomI(1,:,:)

  ! We initialize the first geometry

  XyzTmp=Reshape(XyzGeomI(1,:,:),(/Nat,3/),ORDER=(/2,1/))

  ! We align this geometry with the original one

  ! PFL 17/July/2006: only if we have more than 4 atoms.

!  IF (Nat.GT.4) THEN

! PFL 24 Nov 2008 ->

! If we have frozen atoms we align only those ones.

! PFL 8 Feb 2011 ->

! I add a flag to see if we should align or not.

! For small systems, it might be better to let the user align himself

      IF (Align) THEN

         if (NFroz.GT.0) THEN

            Call AlignPartial(Nat,x0,y0,z0,                     &

                 xyzTmp(1,1),xyzTmp(1,2),xyzTMP(1,3),       &

                 FrozAtoms,MRot)

         ELSE

            Call  CalcRmsd(Nat, x0,y0,z0,                              &

                 xyzTmp(1,1),xyzTmp(1,2),xyzTMP(1,3),       &

                 MRot,rmsd,.TRUE.,.TRUE.)

         END IF

! <- PFL 24 Nov 2008

      END IF

! -> PFL 8 Feb 2011

!  END IF

  s=0.d0

  if (printspline) THEN

     u=0.d0

     DO Iat=1,Nat

        ! We generate the interpolated coordinates

        if (Linear) THEN

           call LinearInt(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat))

           call LinearInt(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat))

           call LinearInt(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat))

        ELSE

           call splintder(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat),Coef(1,3*Iat-2))

           call splintder(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat),Coef(1,3*Iat-1))

           call splintder(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat),Coef(1,3*Iat))

        END IF

     END DO

     WRITE(IOTMP,*) Nat

     WRITE(IOTMP,'(1X,A,1X,F15.6)') "Debug Spline - Coord=Cart,s=",s

     DO Iat=1,Nat

        WRITE(IOTMP,'(1X,A2,3(1X,F15.6))') Nom(Atome(Iat)),    &

                   (XyzTmp2(Iat,1:3))

     END DO

  END IF

 IdxGeom=1

  DO K=1,NMaxPtPath

     u=real(K)/NMaxPtPath*(NGeomI-1.)

     DO Iat=1,Nat

        ! We generate the interpolated coordinates

        if (Linear) THEN

           call LinearInt(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat))

           call LinearInt(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat))

           call LinearInt(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat))

        ELSE

           call splintder(u,XyzTmp2(Iat,1),DerXyz(Iat,1),NGeomI,xgeom(1),XyzGeomI(1,1,Iat),Coef(1,3*Iat-2))

           call splintder(u,XyzTmp2(Iat,2),DerXyz(Iat,2),NGeomI,xgeom(1),XyzGeomI(1,2,Iat),Coef(1,3*Iat-1))

           call splintder(u,XyzTmp2(Iat,3),DerXyz(Iat,3),NGeomI,xgeom(1),XyzGeomI(1,3,Iat),Coef(1,3*Iat))

        END IF

     END DO

  ! We align this geometry with the original one

  ! PFL 17/July/2006: only if we have more than 4 atoms.

!  IF (Nat.GT.4) THEN

! PFL 24 Nov 2008 ->

! If we have frozen atoms we align only those ones.

! PFL 8 Feb 2011 ->

! I add a flag to see if we should align or not.

! For small systems, it might be better to let the user align himself

      IF (Align) THEN

         if (NFroz.GT.0) THEN

            Call AlignPartial(Nat,x0,y0,z0,                     &

                 xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3),       &

                 FrozAtoms,MRot)

         ELSE

            Call  CalcRmsd(Nat, x0,y0,z0,                              &

                 xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3),       &

                 MRot,rmsd,.TRUE.,.TRUE.)

         END IF

! <- PFL 24 Nov 2008

      END IF

! -> PFL 8 Feb 2011

!  END IF

     ds=0.

     DO I=1,Nat

        DO J=1,3

           ds=ds+MassAt(I)*(XYZTMp2(I,J)-XYZTmp(I,J))**2

           XYZTmp(I,J)=XyzTMP2(I,J)

        ENDDO

     ENDDO

     s=s+sqrt(ds)

     !         if (debug) WRITE(*,*) "Debug u,s,dist",u,s,dist

  if ((printspline).AND.(MOD(K,NSpline).EQ.0)) THEN

     WRITE(IOTMP,*) Nat

     WRITE(IOTMP,'(1X,A,1X,F15.6)') "Debug Spline - Coord=Cart,s=",s

     DO Iat=1,Nat

        WRITE(IOTMP,'(1X,A2,3(1X,F15.6))') Nom(Atome(Iat)),    &

                   (XyzTmp2(Iat,1:3))

     END DO

  END IF

     if (s>=dist) THEN

        if (debug) THEN

           WRITE(*,*) "DBG Interpol_cart",s

           DO i=1,Nat

              WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)),    &

                   (XyzTmp2(I,J),J=1,3)

           END DO

        END IF

        s=s-dist

        IdxGeom=IdxGeom+1

  ! We align this geometry with the original one

  ! PFL 17/July/2006: only if we have more than 4 atoms.

!  IF (Nat.GT.4) THEN

! PFL 24 Nov 2008 ->

! If we have frozen atoms we align only those ones.

! PFL 8 Feb 2011 ->

! I add a flag to see if we should align or not.

! For small systems, it might be better to let the user align himself

      IF (Align) THEN

         if (NFroz.GT.0) THEN

            Call AlignPartial(Nat,x0,y0,z0,                     &

                 xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3),       &

                 FrozAtoms,MRot)

         ELSE

            Call  CalcRmsd(Nat, x0,y0,z0,                              &

                 xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3),       &

                 MRot,rmsd,.TRUE.,.TRUE.)

         END IF

! <- PFL 24 Nov 2008

      END IF

! -> PFL 8 Feb 2011

!  END IF

        XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/))

        XyzTangent(IdxGeom,:)=Reshape(DerXyz(:,:),(/3*Nat/))

        if (print) THEN

           WRITE(IOOUT,'(1X,I5)') Nat

           WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K

           DO i=1,Nat

              WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)),    &

                   (XyzTmp2(I,J),J=1,3)

           END DO

        END IF

     END IF  ! s>= dist

  ENDDO  ! K

  if (s>=0.9*dist) THEN

     s=s-dist

     XyzTmp2=Reshape(XyzGeomI(NGeomI,:,:),(/Nat,3/),ORDER=(/2,1/))

  if (printspline) THEN

     WRITE(IOTMP,*) Nat

     WRITE(IOTMP,*) "Debug Spline - Coord=Cart,s=",s

     DO Iat=1,Nat

        WRITE(IOTMP,'(1X,A2,3(1X,F15.6))') Nom(Atome(Iat)),    &

                   (XyzTmp2(Iat,1:3))

     END DO

  END IF

  ! We align this geometry with the original one

  ! PFL 17/July/2006: only if we have more than 4 atoms.

!  IF (Nat.GT.4) THEN

! PFL 24 Nov 2008 ->

! If we have frozen atoms we align only those ones.

! PFL 8 Feb 2011 ->

! I add a flag to see if we should align or not.

! For small systems, it might be better to let the user align himself

      IF (Align) THEN

         if (NFroz.GT.0) THEN

            Call AlignPartial(Nat,x0,y0,z0,                     &

                 xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3),       &

                 FrozAtoms,MRot)

         ELSE

            Call  CalcRmsd(Nat, x0,y0,z0,                              &

                 xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3),       &

                 MRot,rmsd,.TRUE.,.TRUE.)

         END IF

! <- PFL 24 Nov 2008

      END IF

! -> PFL 8 Feb 2011

!  END IF

     IdxGeom=IdxGeom+1

    IF (IdxGeom.GT.NGeomF) THEN

        WRITE(IOOUT,*) "!!! ERROR in Extrapol_cart !!!!"

        WRITE(IOOUT,*) "Too many structures. Increase NMaxPath"

        WRITE(*,*) "** PathCreate ***"

        WRITE(*,*) "Distribution of points along the path is wrong."

        WRITE(*,*) "Increase value of NMaxPtPath in the input file"

        WRITE(*,*) "Present value is:", NMaxPtPath

        STOP

     END IF

  ! We align this geometry with the original one

  ! PFL 17/July/2006: only if we have more than 4 atoms.

!  IF (Nat.GT.4) THEN

! PFL 24 Nov 2008 ->

! If we have frozen atoms we align only those ones.

! PFL 8 Feb 2011 ->

! I add a flag to see if we should align or not.

! For small systems, it might be better to let the user align himself

      IF (Align) THEN

         if (NFroz.GT.0) THEN

            Call AlignPartial(Nat,x0,y0,z0,                     &

                 xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3),       &

                 FrozAtoms,MRot)

         ELSE

            Call  CalcRmsd(Nat, x0,y0,z0,                              &

                 xyzTmp2(1,1),xyzTmp2(1,2),xyzTMP2(1,3),       &

                 MRot,rmsd,.TRUE.,.TRUE.)

         END IF

! <- PFL 24 Nov 2008

      END IF

! -> PFL 8 Feb 2011

!  END IF

     XyzGeomF(IdxGeom,:,:)=Reshape(XyzTmp2(:,:),(/3,Nat/),ORDER=(/2,1/))

     XyzTangent(IdxGeom,:)=Reshape(DerXyz(:,:),(/3*Nat/))

     if (print) THEN

        WRITE(IOOUT,'(1X,I5)') Nat

        WRITE(IOOUT,*) "# Cartesian coord for Geometry ",IdxGeom,K

        DO i=1,Nat

           WRITE(IOOUT,'(1X,A2,3(1X,F15.6))') Nom(Atome(I)),     &

                (XyzTmp2(I,J),J=1,3)

        END DO

     END IF

  END IF

  DEALLOCATE(XyzTmp,XyzTmp2)

  if (debug) WRITE(*,*) 's final =',s

  if (printspline) CLOSE(IOTMP)

  if (debug) Call Header("Extrapol_cart over")

END SUBROUTINE EXTRAPOL_CART