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!================================================================ |
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! |
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! This subroutine create a path using starting geometries |
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! it is 'original' in the sense that the path is generated |
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! by interpolating internal coordinates instead of cartesian. |
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! Comes from the Extrapol.f subroutine of Cart suite. |
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! Rewritten in F90 to be more flexible |
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! |
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!================================================================ |
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|
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SUBROUTINE PathCreate(IOpt) |
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|
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use Io_module |
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use Path_module, only : Nat, NGeomI, NCoord, NGeomF, IGeomRef, NMaxL, IReparam, IReparamT, & |
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Coord, Frozen, Cart, NCart, NFroz, XyzGeomI, atome, r_cov, fact, & |
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IndZmat, Renum, Order, OrderInv, IntCoordI, IntCoordF,Pi, BMat_BakerT, Nom, & |
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Hess,IntFroz, ISpline, IntTangent, XyzGeomF, NPrim,Xprimitive_t, OptGeom, & |
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UMatF, UMat_local, XyzTangent, Linear |
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! BMat_BakerT (3*Nat,NCoord), XyzGeomI(NGeomI,3,Nat), IGeomRef=-1 (default value) |
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! IntCoordI(NGeomI,NCoord) |
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|
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IMPLICIT NONE |
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|
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REAL(KREAL), PARAMETER :: Inf=1e32 |
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INTEGER(KINT), INTENT(IN) :: IOpt |
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|
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INTEGER(KINT) :: at,long |
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REAL(KREAL), ALLOCATABLE :: val_zmat(:,:), val_zmatTmp(:,:) ! (3,Nat) |
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REAL(KREAL), ALLOCATABLE :: X0(:), Y0(:), Z0(:) ! Nat |
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REAL(KREAL), ALLOCATABLE :: XyzTmp(:,:), XyzTmp2(:,:) ! (Nat,3) |
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! REAL(KREAL), ALLOCATABLE :: XyzTmp3(:,:) ! (3,Nat) |
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REAL(KREAL), ALLOCATABLE :: IntCoordTmp(:) ! (NCoord) |
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INTEGER(KINT), ALLOCATABLE :: IndZmat0(:,:) !Nat,5 |
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REAL(KREAL), ALLOCATABLE :: Coef(:,:) ! (NGeomI,NCoord) |
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! NPrim=Number of primitive coordinates. |
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REAL(KREAL), ALLOCATABLE :: XGeom(:) ! NGeomI |
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REAL(KREAL), ALLOCATABLE :: XGeomF(:) ! NGeomF |
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REAL(KREAL), ALLOCATABLE :: Hess_int(:,:) ! Hess_int (3*Nat,3*Nat), used for Baker case |
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INTEGER(KINT) :: NGeomS |
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|
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REAL(KREAL) :: Rmsd,MRot(3,3), Delta, normDeltaX_int |
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REAL(KREAL), PARAMETER :: LimAngle=145.d0,TwoPi=360.d0 |
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REAL(KREAL) ::s,ds,dist,a_val,d |
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INTEGER(KINT) :: I,J,K,NbCycle,igeom,nb,ig,iat |
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INTEGER(KINT) :: Itmp, Jat, L |
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INTEGER(KINT) :: Idx,IBeg |
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CHARACTER(LCHARS) :: Title |
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REAL(KREAL), ALLOCATABLE :: x(:), y(:), z(:) |
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LOGICAL :: debug, print |
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LOGICAL, SAVE :: First=.TRUE. |
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! Frozen contains the indices of frozen atoms |
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LOGICAL, ALLOCATABLE :: FCart(:) ! Nat |
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INTEGER, ALLOCATABLE :: AtCart(:) !Nat |
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INTEGER(KINT), ALLOCATABLE :: LIAISONS(:,:),LiaisonsIni(:,:) ! (Nat,0:NMaxL) |
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INTEGER(KINT), ALLOCATABLE :: Fragment(:),NbAtFrag(:) !nat |
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INTEGER(KINT), ALLOCATABLE :: FragAt(:,:) !nat,nat |
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INTEGER(KINT) :: NbFrag,NFragRef |
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|
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|
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INTERFACE |
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function valid(string) result (isValid) |
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CHARACTER(*), intent(in) :: string |
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logical :: isValid |
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END function VALID |
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|
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FUNCTION test_zmat(na,ind_zmat) |
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|
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USE Path_module |
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|
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logical :: test_zmat |
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integer(KINT) :: na |
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integer(KINT) :: ind_zmat(Na,5) |
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END FUNCTION TEST_ZMAT |
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END INTERFACE |
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|
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|
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|
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debug=valid("pathcreate")
|
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print=valid("printgeom")
|
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if (debug) Call header("Entering PathCreate")
|
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if (debug.AND.First) WRITE(*,*) "= First call =" |
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|
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if (debug) WRITE(*,*) "Iopt,IReparam=",Iopt,IReparam |
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|
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ALLOCATE(Coef(NGeomI,NCoord),val_zmat(Nat,3),val_zmatTMP(Nat,3)) |
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ALLOCATE(X0(Nat),Y0(Nat),Z0(Nat),Indzmat0(Nat,5)) |
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ALLOCATE(X(Nat),Y(Nat),Z(Nat),Xgeom(NGeomI),XgeomF(NGeomF)) |
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! ALLOCATE(XyzTmp(Nat,3),XyzTmp2(Nat,3),XyzTmp3(3,Nat)) |
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ALLOCATE(XyzTmp(Nat,3),XyzTmp2(Nat,3)) |
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ALLOCATE(IntCoordTmp(NCoord)) |
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|
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Do I=1,NGeomI |
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XGeom(I)=FLoat(I)-1.d0 |
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END DO |
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|
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! First iteration of the optimization: |
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IF (First) THEN ! matches at L484 |
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if (debug) WRITE(*,*) "first iteration in PathCreate.90, L93" |
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|
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! This is the first call, so we might have to generate a Zmat |
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First=.FALSE. |
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|
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IF ( ((COORD.EQ."ZMAT").OR.(COORD.EQ."HYBRID").OR.(COORD.EQ."MIXED") & |
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.OR.(COORD.EQ."BAKER")).AND.(IGeomRef.LE.0)) THEN |
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|
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! User has not defined the Reference geometry, we have to choose it ourselves! |
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! This is done by counting the number of fragments of each geometry. The |
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! reference geometry is the one with the least fragments. When there are |
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! frozen or cart atoms, they are discarded to count the fragments. |
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|
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ALLOCATE(Liaisons(Nat,0:NMaxL)) |
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ALLOCATE(Fragment(nat),NbAtFrag(nat),FragAt(nat,nat),FCart(Nat)) |
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FCart=.FALSE. |
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! FCart(Nat) was under IF below earlier but is being accessed after this loop. |
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IF ((Frozen(1).NE.0).OR.(Cart(1).NE.0)) THEN |
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ALLOCATE(AtCart(Nat),LiaisonsIni(Nat,0:NMaxL)) |
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FCart=.FALSE. |
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NCart=0 |
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Idx=1 |
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DO WHILE (Frozen(Idx).NE.0) |
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IF (Frozen(Idx).LT.0) THEN |
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DO I=Frozen(Idx-1),abs(Frozen(Idx)) |
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IF (.NOT.FCart(I)) THEN |
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NCart=NCart+1 |
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AtCart(NCart)=I |
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FCart(I)=.TRUE. |
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END IF |
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END DO |
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ELSE IF (.NOT.FCart(Frozen(Idx))) THEN |
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FCart(Frozen(Idx))=.TRUE. |
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NCart=NCart+1 |
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AtCart(NCart)=Frozen(Idx) |
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END IF |
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Idx=Idx+1 |
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END DO ! matches DO WHILE (Frozen(Idx).NE.0) |
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NFroz=NCart |
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Idx=1 |
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DO WHILE (Cart(Idx).NE.0) |
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IF (Cart(Idx).LT.0) THEN |
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DO I=Cart(Idx-1),abs(Cart(Idx)) |
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IF (.NOT.FCart(I)) THEN |
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NCart=NCart+1 |
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AtCart(NCart)=I |
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FCart(I)=.TRUE. |
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END IF |
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END DO |
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ELSEIF (.NOT.FCart(Cart(Idx))) THEN |
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FCart(Cart(Idx))=.TRUE. |
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NCart=NCart+1 |
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AtCart(NCart)=Cart(Idx) |
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END IF |
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Idx=Idx+1 |
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END DO !matches DO WHILE (Cart(Idx).NE.0) |
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IF (debug) THEN |
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WRITE(*,'(1X,A,I4,A,I4,A)') "DBG PathCreate - GeomRef :: Found ", & |
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NFroz," frozen atoms, and a total of ",NCart, & |
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" atoms described in cartesian coordinates" |
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WRITE(*,*) "AtCart:",AtCart(1:NCart) |
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END IF |
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END IF ! IF ((Frozen(1).NE.0).OR.(Cart(1).NE.0)) THEN |
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|
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NFragRef=2*Nat |
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DO IGeom=1,NGeomI |
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x(1:Nat) = XyzGeomI(IGeom,1,1:Nat) |
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y(1:Nat) = XyzGeomI(IGeom,2,1:Nat) |
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z(1:Nat) = XyzGeomI(IGeom,3,1:Nat) |
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! we calculate the connectivities |
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Call CalcCnct(nat,atome,x,y,z,LIAISONS,r_cov,fact) |
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! if needed, we get rid of links between cart or frozen atoms |
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IF (NCart.GE.2) THEN |
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LiaisonsIni=Liaisons |
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DO I=1,NCart |
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Iat=AtCart(I) |
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if (debug) WRITE(*,'(20(1X,I3))') I,Iat, & |
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(LiaisonsIni(Iat,Itmp),ITmp=0,LiaisonsIni(Iat,0)) |
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DO J=1,LiaisonsIni(Iat,0) |
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Jat=LiaisonsIni(Iat,J) |
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IF (FCart(Jat)) THEN |
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Call Annul(Liaisons,Iat,Jat) |
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Call Annul(Liaisons,Jat,Iat) |
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Call Annul(LiaisonsIni,Jat,Iat) |
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Liaisons(Iat,0)=Liaisons(Iat,0)-1 |
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Liaisons(Jat,0)=Liaisons(Jat,0)-1 |
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LiaisonsIni(Jat,0)=LiaisonsIni(Jat,0)-1 |
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END IF |
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END DO |
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END DO |
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END IF ! matches IF (NCart.GE.2) THEN |
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! we now calculate the number of fragments. |
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Call Decomp_frag(nat,liaisons,.NOT.Fcart,nbfrag,Fragment,NbAtFrag,FragAt) |
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IF (NbFrag.LT.NFragRef) THEN |
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NFragRef=NbFrag |
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! The reference geometry, IGeomRef, is determined based on the least number |
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! of fragments (here if (((COORD.EQ."ZMAT").OR.(COORD.EQ."HYBRID").OR.(COORD |
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!.EQ."MIXED")).AND.(IGeomRef.LE.0))), otherwise it still has the value of |
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! IGeomRef=-1. |
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IGeomRef=IGeom |
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END IF |
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END DO ! matches DO IGeom=1,NGeomI |
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DEALLOCATE(FCart) |
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END IF ! matches IF (((COORD.EQ."ZMAT").OR.(COORD.EQ."HYBRID").OR.(COORD.EQ."MIXED") |
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! .OR.(COORD.EQ."BAKER")).AND.(IGeomRef.LE.0)). |
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|
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if (debug) WRITE(*,*) "DBG PathCreate : IGeomRef= ",IGeomRef |
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|
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! we now compute the internal coordinates for this geometry ! |
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! The reference geometry, IGeomRef, is determined based on the least number |
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! of fragments if (((COORD.EQ."ZMAT").OR.(COORD.EQ."HYBRID").OR.(COORD |
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!.EQ."MIXED")).AND.(IGeomRef.LE.0)), otherwise it has the value of |
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! IGeomRef=-1. |
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x(1:Nat) = XyzGeomI(IGeomRef,1,1:Nat) ! XyzGeomI(NGeomI,3,Nat) |
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y(1:Nat) = XyzGeomI(IGeomRef,2,1:Nat) |
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z(1:Nat) = XyzGeomI(IGeomRef,3,1:Nat) |
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|
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IndZmat=0 |
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IndZmat0=0 |
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|
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SELECT CASE(COORD) |
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CASE ('BAKER')
|
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! atome(Nat), r_cov(0:Max_Z) |
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! Frozen(Nat) contains the indices of frozen atoms |
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Call Calc_baker(atome,r_cov,fact,frozen,IGeomRef) |
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if (debug) THEN |
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WRITE(*,*) "UMat_local after Calc_baker" |
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DO I=1,3*Nat-6 |
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WRITE(*,'(50(1X,F12.8))') UMat_local(:,I) |
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END DO |
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END IF |
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DO IGeom=1,NGeomF |
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UMatF(IGeom,:,:)=UMat_Local(:,:) |
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END DO |
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|
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ALLOCATE(Xprimitive_t(NPrim)) |
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! x, y, z corresponds the reference geometry. |
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DO I=1,Nat |
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Order(I)=I |
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OrderInv(I)=I |
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END DO |
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x0=x |
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y0=y |
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z0=z |
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CASE ('ZMAT','HYBRID')
|
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! IN case we are using Hybrid or zmat coordinate system, we have to |
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! generate the internal coordinates with a Z-Matrix |
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! IN case we have frozen atoms, we generate a constrained Zmat |
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IF (Frozen(1).NE.0) THEN |
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Renum=.True. |
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call Calc_zmat_const_frag(Nat,atome,IndZmat0,val_zmat,x,y,z,r_cov,fact,frozen) |
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ELSE |
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!no zmat... we create our own |
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call Calc_zmat_frag(Nat,atome,IndZmat0,val_zmat,x,y,z,r_cov,fact) |
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if (valid('old_zmat')) THEN
|
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call Calc_zmat(Nat,atome,IndZmat0,val_zmat,x,y,z,r_cov,fact) |
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WRITE(*,*) "DBG PathCreate Calc_Zmat.... STOP" |
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STOP |
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END IF |
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END IF |
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|
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if (debug) WRITE(*,*) 'Back from Calc_zmat' |
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IF (.NOT.test_zmat(nat,IndZmat0)) THEN |
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WRITE(IOOUT,*) "I cannot generate a valid Zmat... help" |
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STOP |
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END IF |
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|
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! The IndZmat0 generated by Calc_zmat refers to the order of the input x,y,z |
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! However, we need it with the new order so that we can use the zmat |
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! coordinates to generate cartesian coordinates. |
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! So, we have to reorder it... |
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DO I=1,Nat |
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Order(IndZmat0(I,1))=I |
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OrderInv(I)=IndZmat0(I,1) |
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! I let X0 being the Cartesian coordinates of the reference geometry. Before it was |
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! those of the First geometry (which was also the reference one). This might change! |
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X0(i)=X(IndZmat0(i,1)) |
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Y0(i)=Y(IndZmat0(i,1)) |
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Z0(i)=Z(IndZmat0(i,1)) |
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END DO |
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IndZmat(1,1)=Order(IndZmat0(1,1)) |
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IndZmat(2,1)=Order(IndZmat0(2,1)) |
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IndZmat(2,2)=Order(IndZmat0(2,2)) |
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IndZmat(3,1)=Order(IndZmat0(3,1)) |
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IndZmat(3,2)=Order(IndZmat0(3,2)) |
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IndZmat(3,3)=Order(IndZmat0(3,3)) |
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DO I=4,Nat |
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DO J=1,4 |
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IndZmat(I,J)=Order(IndZmat0(I,J)) |
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END DO |
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end do |
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IF (DEBUG) THEN |
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WRITE(IOOUT,*) "DBG PathCreate : IndZmat" |
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DO I=1,Nat |
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WRITE(IOOUT,*) (IndZmat(I,J),J=1,5) |
| 293 |
END DO |
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WRITE(IOOUT,*) "DBG PathCreate : IndZmat0" |
| 295 |
DO I=1,Nat |
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WRITE(IOOUT,*) (IndZmat0(I,J),J=1,5) |
| 297 |
END DO |
| 298 |
|
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END IF |
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|
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! It is the first call, we have to create all internal coordinates |
| 302 |
if (debug) WrITE(*,*) "DBG PathCreate L302: First Call, we generate internal coords" |
| 303 |
DO igeom=1,NgeomI |
| 304 |
x(1:Nat) = XyzGeomI(IGeom,1,1:Nat) |
| 305 |
y(1:Nat) = XyzGeomI(IGeom,2,1:Nat) |
| 306 |
z(1:Nat) = XyzGeomI(IGeom,3,1:Nat) |
| 307 |
|
| 308 |
if (debug) WRITE(*,*) "DBG PathCreate L308: we generate internal coords for geom",IGeom |
| 309 |
|
| 310 |
Call ConvXyzZmat(Nat,x,y,z,IndZmat0,val_zmatTmp) |
| 311 |
IntCoordI(IGeom,1)=val_zmatTmp(2,1) |
| 312 |
IntCoordI(IGeom,2)=val_zmatTmp(3,1) |
| 313 |
IntCoordI(IGeom,3)=val_zmatTmp(3,2)*Pi/180. |
| 314 |
Idx=4 |
| 315 |
DO i=4,nat |
| 316 |
IntCoordI(IGeom,Idx)=val_zmatTmp(i,1) |
| 317 |
Idx=Idx+1 |
| 318 |
IntCoordI(IGeom,Idx)=val_zmatTmp(i,2)*Pi/180. |
| 319 |
Idx=Idx+1 |
| 320 |
|
| 321 |
! Some tests to check that the dihedral angles are similar... this is |
| 322 |
! important if they are close to Pi. |
| 323 |
Delta=0. |
| 324 |
|
| 325 |
if (abs(val_zmatTMP(i,3)-val_zmat(i,3))>=180.) THEN |
| 326 |
if ((val_zmatTMP(i,3)-val_zmat(i,3))<=-180.) THEN |
| 327 |
Delta=-1.0d0*TwoPi |
| 328 |
ELSE |
| 329 |
Delta=TwoPi |
| 330 |
END IF |
| 331 |
if (debug) THEN |
| 332 |
WRITE(*,*) Nom(atome(i)), & |
| 333 |
abs(val_zmatTMP(i,3)-val_zmat(i,3)), & |
| 334 |
val_zmatTMP(i,3),val_zmat(i,3),Delta, & |
| 335 |
val_zmatTMP(i,3)-Delta |
| 336 |
END IF |
| 337 |
END IF |
| 338 |
IntCoordI(IGeom,Idx)=(val_zmatTmp(i,3)-Delta)/180.*Pi |
| 339 |
Idx=Idx+1 |
| 340 |
END DO |
| 341 |
END DO ! End Loop on Igeom |
| 342 |
|
| 343 |
CASE ('MIXED')
|
| 344 |
! IN case we are using mixed coordinate system, we have to |
| 345 |
! we generate the internal coordinates with a Z-Matrix |
| 346 |
Renum=.TRUE. |
| 347 |
! |
| 348 |
call Calc_mixed_frag(Nat,atome,IndZmat0,val_zmat,x,y,z, & |
| 349 |
r_cov,fact,frozen,cart,ncart) |
| 350 |
|
| 351 |
if (debug) WRITE(*,*) 'Back from Calc_Mixed' |
| 352 |
|
| 353 |
! How to test this partial zmat ? it must be good as it was automatically generated... |
| 354 |
! IF (.NOT.test_zmat(nat,IndZmat0)) THEN |
| 355 |
! WRITE(IOOUT,*) "I cannot generate a valid Zmat... help" |
| 356 |
! STOP |
| 357 |
! END IF |
| 358 |
|
| 359 |
! The IndZmat0 generated by Calc_zmat refers to the order of the input x,y,z |
| 360 |
! However, we need it with the new order so that we can use the zmat |
| 361 |
! coordinates to generate cartesian coordinates. |
| 362 |
! So, we have to reorder it... |
| 363 |
DO I=1,Nat |
| 364 |
Order(IndZmat0(I,1))=I |
| 365 |
OrderInv(I)=IndZmat0(I,1) |
| 366 |
! I let X0 being the Cartesian coordinates of the reference geometry. Before it was |
| 367 |
! those of the First geometry (which was also the reference one). This might change! |
| 368 |
X0(i)=X(IndZmat0(i,1)) |
| 369 |
Y0(i)=Y(IndZmat0(i,1)) |
| 370 |
Z0(i)=Z(IndZmat0(i,1)) |
| 371 |
END DO |
| 372 |
IndZmat=0 |
| 373 |
IndZmat(1:NCart,:)=-1 |
| 374 |
|
| 375 |
DO I=1,Nat |
| 376 |
IndZmat(I,1)=Order(IndZmat0(I,1)) |
| 377 |
END DO |
| 378 |
|
| 379 |
SELECT CASE (NCart) |
| 380 |
CASE (1) |
| 381 |
IndZmat(2,2)=Order(IndZmat0(2,2)) |
| 382 |
IndZmat(3,2)=Order(IndZmat0(3,2)) |
| 383 |
IndZmat(3,3)=Order(IndZmat0(3,3)) |
| 384 |
IdX=4 |
| 385 |
CASE (2) |
| 386 |
IndZmat(3,2)=Order(IndZmat0(3,2)) |
| 387 |
IndZmat(3,3)=Order(IndZmat0(3,3)) |
| 388 |
Idx=4 |
| 389 |
CASE DEFAULT |
| 390 |
Idx=NCart+1 |
| 391 |
END SELECT |
| 392 |
|
| 393 |
DO I=Idx,Nat |
| 394 |
DO J=1,4 |
| 395 |
IndZmat(I,J)=Order(IndZmat0(I,J)) |
| 396 |
END DO |
| 397 |
end do |
| 398 |
IF (DEBUG) THEN |
| 399 |
WRITE(IOOUT,*) "DBG PathCreate : IndZmat - Mixed" |
| 400 |
DO I=1,Nat |
| 401 |
WRITE(IOOUT,*) (IndZmat(I,J),J=1,5) |
| 402 |
END DO |
| 403 |
END IF |
| 404 |
|
| 405 |
! It is the first call, we have to create all internal coordinates |
| 406 |
! Idx=1 |
| 407 |
! DO I=1,NCart |
| 408 |
! IntCoordI(1,Idx)=val_zmat(I,1) |
| 409 |
! IntCoordI(1,Idx+1)=val_zmat(I,2) |
| 410 |
! IntCoordI(1,Idx+2)=val_zmat(I,3) |
| 411 |
! Idx=Idx+3 |
| 412 |
! END DO |
| 413 |
! SELECT CASE (NCART) |
| 414 |
! CASE (1) |
| 415 |
! IntCoordI(1,Idx)=val_zmat(2,1) |
| 416 |
! IntCoordI(1,Idx+1)=val_zmat(3,1) |
| 417 |
! IntCoordI(1,Idx+2)=val_zmat(3,2)*Pi/180. |
| 418 |
! Idx=Idx+3 |
| 419 |
! IBeg=4 |
| 420 |
! CASE (2) |
| 421 |
! IntCoordI(1,Idx)=val_zmat(3,1) |
| 422 |
! IntCoordI(1,Idx+1)=val_zmat(3,2)*Pi/180. |
| 423 |
! Idx=Idx+2 |
| 424 |
! IBeg=4 |
| 425 |
! CASE DEFAULT |
| 426 |
! IBeg=NCart+1 |
| 427 |
! END SELECT |
| 428 |
! DO i=iBeg,Nat |
| 429 |
! IntCoordI(1,Idx)=val_zmat(i,1) |
| 430 |
! Idx=Idx+1 |
| 431 |
! DO j=2,3 |
| 432 |
! IntCoordI(1,Idx)=val_zmat(i,j)*Pi/180. |
| 433 |
! Idx=Idx+1 |
| 434 |
! END DO |
| 435 |
! END DO |
| 436 |
|
| 437 |
! If (debug) WRITE(*,*) "Idx, NCoord",Idx-1,NCoord |
| 438 |
|
| 439 |
DO Igeom=1,NgeomI |
| 440 |
x(1:Nat) = XyzGeomI(IGeom,1,1:Nat) |
| 441 |
y(1:Nat) = XyzGeomI(IGeom,2,1:Nat) |
| 442 |
z(1:Nat) = XyzGeomI(IGeom,3,1:Nat) |
| 443 |
|
| 444 |
Call ConvXyzMixed(Nat,Ncart,x,y,z,IndZmat0,val_zmatTmp(1,1)) |
| 445 |
Idx=1 |
| 446 |
DO I=1,NCart |
| 447 |
IntCoordI(IGeom,Idx)=val_zmatTmp(I,1) |
| 448 |
IntCoordI(IGeom,Idx+1)=val_zmatTmp(I,2) |
| 449 |
IntCoordI(IGeom,Idx+2)=val_zmatTmp(I,3) |
| 450 |
Idx=Idx+3 |
| 451 |
END DO |
| 452 |
|
| 453 |
SELECT CASE (NCART) |
| 454 |
CASE (1) |
| 455 |
IntCoordI(IGeom,Idx)=val_zmatTmp(2,1) |
| 456 |
Idx=Idx+1 |
| 457 |
IntCoordI(IGeom,Idx)=val_zmatTmp(3,1) |
| 458 |
IntCoordI(IGeom,Idx+1)=val_zmatTmp(3,2)*Pi/180. |
| 459 |
Idx=Idx+2 |
| 460 |
IBeg=4 |
| 461 |
CASE (2) |
| 462 |
IntCoordI(IGeom,Idx)=val_zmatTmp(3,1) |
| 463 |
IntCoordI(IGeom,Idx+1)=val_zmatTmp(3,2)*Pi/180. |
| 464 |
Idx=Idx+2 |
| 465 |
IBeg=4 |
| 466 |
CASE DEFAULT |
| 467 |
Ibeg=Ncart+1 |
| 468 |
END SELECT |
| 469 |
DO i=IBeg,Nat |
| 470 |
IntCoordI(IGeom,Idx)=val_zmatTmp(i,1) |
| 471 |
Idx=Idx+1 |
| 472 |
IntCoordI(IGeom,Idx)=val_zmatTmp(i,2)*Pi/180. |
| 473 |
Idx=Idx+1 |
| 474 |
|
| 475 |
! Some tests to check that the dihedral angles are similar... this is |
| 476 |
! important if they are close to Pi. |
| 477 |
Delta=0. |
| 478 |
|
| 479 |
if (abs(val_zmatTMP(i,3)-val_zmat(i,3))>=180.) THEN |
| 480 |
if ((val_zmatTMP(i,3)-val_zmat(i,3))<=-180.) THEN |
| 481 |
Delta=-1.0d0*TwoPi |
| 482 |
ELSE |
| 483 |
Delta=TwoPi |
| 484 |
END IF |
| 485 |
if (debug) THEN |
| 486 |
WRITE(*,*) Nom(atome(i)), & |
| 487 |
abs(val_zmatTMP(i,3)-val_zmat(i,3)), & |
| 488 |
val_zmatTMP(i,3),val_zmat(i,3),Delta, & |
| 489 |
val_zmatTMP(i,3)-Delta |
| 490 |
END IF |
| 491 |
END IF |
| 492 |
IntCoordI(IGeom,Idx)=(val_zmatTmp(i,3)-Delta)/180.*Pi |
| 493 |
Idx=Idx+1 |
| 494 |
END DO |
| 495 |
|
| 496 |
END DO |
| 497 |
CASE ('CART')
|
| 498 |
DO I=1,Nat |
| 499 |
Order(I)=I |
| 500 |
OrderInv(I)=I |
| 501 |
END DO |
| 502 |
X0=X |
| 503 |
Y0=y |
| 504 |
Z0=z |
| 505 |
END SELECT |
| 506 |
|
| 507 |
ELSE ! First iteration of the optimization. Match at L616 |
| 508 |
|
| 509 |
IGeom=1 |
| 510 |
x(1:Nat) = XyzGeomI(IGeom,1,1:Nat) |
| 511 |
y(1:Nat) = XyzGeomI(IGeom,2,1:Nat) |
| 512 |
z(1:Nat) = XyzGeomI(IGeom,3,1:Nat) |
| 513 |
|
| 514 |
SELECT CASE (COORD) |
| 515 |
CASE ('HYBRID')
|
| 516 |
IndZmat0=IndZmat |
| 517 |
Call ConvXyzZmat(Nat,x,y,z,IndZmat,val_zmat(1,1)) |
| 518 |
CASE ('ZMAT')
|
| 519 |
IndZmat0=IndZmat |
| 520 |
val_zmat=0.d0 |
| 521 |
val_zmat(2,1)=IntCoordI(1,1) |
| 522 |
val_zmat(3,1)=IntCoordI(1,2) |
| 523 |
val_zmat(3,2)=IntCoordI(1,3)*180./Pi |
| 524 |
|
| 525 |
Idx=4 |
| 526 |
DO iat=4,Nat |
| 527 |
val_zmat(iat,1)=IntCoordI(1,idx) |
| 528 |
Idx=Idx+1 |
| 529 |
do j=2,3 |
| 530 |
val_zmat(iat,J)=IntCoordI(1,idx)*180./Pi |
| 531 |
Idx=Idx+1 |
| 532 |
END DO |
| 533 |
END DO |
| 534 |
|
| 535 |
CASE ('MIXED')
|
| 536 |
IndZmat0=IndZmat |
| 537 |
val_zmat=0.d0 |
| 538 |
Idx=1 |
| 539 |
DO I=1,NCart |
| 540 |
DO J=1,3 |
| 541 |
val_zmat(i,j)= IntCoordI(1,Idx) |
| 542 |
Idx=Idx+1 |
| 543 |
END DO |
| 544 |
END DO |
| 545 |
SELECT CASE (NCart) |
| 546 |
CASE(1) |
| 547 |
val_zmat(2,1)=IntCoordI(1,Idx) |
| 548 |
val_zmat(3,1)=IntCoordI(1,Idx+1) |
| 549 |
val_zmat(3,2)=IntCoordI(1,Idx+2)*180./Pi |
| 550 |
Idx=Idx+3 |
| 551 |
IBeg=4 |
| 552 |
CASE(2) |
| 553 |
val_zmat(3,1)=IntCoordI(1,Idx) |
| 554 |
val_zmat(3,2)=IntCoordI(1,Idx)*180./Pi |
| 555 |
Idx=Idx+2 |
| 556 |
IBeg=4 |
| 557 |
CASE DEFAULT |
| 558 |
IBeg=NCart+1 |
| 559 |
END SELECT |
| 560 |
|
| 561 |
DO Iat=IBeg,Nat |
| 562 |
val_zmat(iat,1)=IntCoordI(1,idx) |
| 563 |
Idx=Idx+1 |
| 564 |
do j=2,3 |
| 565 |
val_zmat(iat,J)=IntCoordI(1,idx)*180./Pi |
| 566 |
Idx=Idx+1 |
| 567 |
END DO |
| 568 |
END DO |
| 569 |
CASE ('BAKER')
|
| 570 |
! Nothing to be done here. |
| 571 |
CASE ('CART')
|
| 572 |
! Nothing to be done here. |
| 573 |
CASE DEFAULT |
| 574 |
WRITE(*,*) "Coord=",TRIM(COORD)," not recognized in PathCreate.L554.STOP" |
| 575 |
STOP |
| 576 |
END SELECT |
| 577 |
X0=x |
| 578 |
y0=y |
| 579 |
z0=z |
| 580 |
END IF ! First |
| 581 |
|
| 582 |
! Now that we have a zmat, we will generate all the IntCoodI corresponding... |
| 583 |
! First one |
| 584 |
IF (COORD.EQ.'HYBRID') THEN ! Matches at L680 |
| 585 |
DO IGeom=1,NGeomI |
| 586 |
x(1:Nat) = XyzGeomI(IGeom,1,1:Nat) |
| 587 |
y(1:Nat) = XyzGeomI(IGeom,2,1:Nat) |
| 588 |
z(1:Nat) = XyzGeomI(IGeom,3,1:Nat) |
| 589 |
|
| 590 |
Call ConvXyzZmat(Nat,x,y,z,IndZmat0,val_zmatTmp(1,1)) |
| 591 |
IntCoordI(IGeom,1)=val_zmatTmp(2,1) |
| 592 |
IntCoordI(IGeom,2)=val_zmatTmp(3,1) |
| 593 |
IntCoordI(IGeom,3)=val_zmatTmp(3,2)*Pi/180. |
| 594 |
Idx=4 |
| 595 |
DO i=4,nat |
| 596 |
IntCoordI(IGeom,Idx)=val_zmatTmp(i,1) |
| 597 |
Idx=Idx+1 |
| 598 |
IntCoordI(IGeom,Idx)=val_zmatTmp(i,2)*Pi/180. |
| 599 |
Idx=Idx+1 |
| 600 |
|
| 601 |
! Some tests to check that the dihedral angles are similar... this is |
| 602 |
! important if they are close to Pi. |
| 603 |
Delta=0. |
| 604 |
|
| 605 |
if (abs(val_zmatTMP(i,3)-val_zmat(i,3))>=180.) THEN |
| 606 |
if ((val_zmatTMP(i,3)-val_zmat(i,3))<=-180.) THEN |
| 607 |
Delta=-1.0d0*TwoPi |
| 608 |
ELSE |
| 609 |
Delta=TwoPi |
| 610 |
END IF |
| 611 |
if (debug) THEN |
| 612 |
WRITE(*,*) Nom(atome(i)), & |
| 613 |
abs(val_zmatTMP(i,3)-val_zmat(i,3)), & |
| 614 |
val_zmatTMP(i,3),val_zmat(i,3),Delta, & |
| 615 |
val_zmatTMP(i,3)-Delta |
| 616 |
END IF |
| 617 |
END IF |
| 618 |
IntCoordI(IGeom,Idx)=(val_zmatTmp(i,3)-Delta)/180.*Pi |
| 619 |
Idx=Idx+1 |
| 620 |
END DO |
| 621 |
END DO |
| 622 |
END IF ! Matches Coord=Hybrid |
| 623 |
|
| 624 |
! PFL 24 Nov 2008 -> |
| 625 |
! This should not be necessary... |
| 626 |
! ! if we have frozen atoms, we make sure that they do not move between geometries |
| 627 |
! IF (IntFroz.NE.0) THEN |
| 628 |
! if (debug) WRITE(*,*) 'DBG PathCreate L641: Number of frozen coordinates=', IntFroz |
| 629 |
! DO IGeom=2,NGeomI ! For IOpt .GT. 0, NGeomI is equal to NGeomF |
| 630 |
! IntCoordI(IGeom,1:IntFroz)=IntCoordI(1,1:IntFroz) |
| 631 |
! END DO |
| 632 |
! END IF |
| 633 |
! -> PFL 24 Nov 2008 |
| 634 |
|
| 635 |
Idx=min(9,NCoord) |
| 636 |
|
| 637 |
IF (DEBUG.AND.(COORD.NE.'CART')) THEN |
| 638 |
WRITE(*,*) "DBG PathCreate. L685 IntCoordI(IGeom,:)" |
| 639 |
DO I=1,NGeomI |
| 640 |
WRITE(*,'("Geom:",I5,9(1X,F10.4))') I,IntCoordI(I,1:Idx)
|
| 641 |
END DO |
| 642 |
! We write it also in terms of Zmat |
| 643 |
IF ((COORD.EQ.'ZMAT').OR.(COORD.EQ.'HYBRID')) THEN |
| 644 |
DO I=1,NGeomI |
| 645 |
WRITE(*,*) 'Zmat for geom ',I,'/',NGeomI,'Xgeom=',Xgeom(I) |
| 646 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(IndZmat0(1,1))) |
| 647 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(IndZmat0(2,1))), & |
| 648 |
IndZmat(2,2),IntCoordI(I,1) |
| 649 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(IndZmat0(3,1))), & |
| 650 |
IndZmat(3,2),IntCoordI(I,2),IndZmat(3,3),IntCoordI(I,3)*180./Pi |
| 651 |
Idx=4 |
| 652 |
DO J=4,Nat |
| 653 |
WRITE(*,'(1X,A5,3(1X,I5,1X,F11.6))') Nom(Atome(IndZmat0(J,1))), & |
| 654 |
IndZmat(J,2),IntCoordI(I,Idx),IndZmat(J,3), & |
| 655 |
IntCoordI(I,Idx+1)*180./Pi, & |
| 656 |
IndZmat(J,4),IntCoordI(I,Idx+2)*180./Pi |
| 657 |
Idx=Idx+3 |
| 658 |
END DO |
| 659 |
|
| 660 |
XyzTmp2=0. |
| 661 |
! We convert it into Cartesian coordinates |
| 662 |
XyzTmp2(2,1)=IntCoordI(I,1) |
| 663 |
d=IntCoordI(I,2) |
| 664 |
a_val=IntCoordI(I,3) |
| 665 |
if (Nat.GE.3) THEN |
| 666 |
if (IndZmat(3,2).EQ.1) THEN |
| 667 |
XyzTmp2(3,1)=XYzTmp2(1,1)+d*cos(a_val) |
| 668 |
ELSE |
| 669 |
XyzTmp2(3,1)=XyzTmp2(2,1)-d*cos(a_val) |
| 670 |
ENDIF |
| 671 |
XyzTmp2(3,2)=d*sin(a_val) |
| 672 |
ENDIF |
| 673 |
|
| 674 |
Idx=4 |
| 675 |
DO iat=4,Nat |
| 676 |
val_zmatTMP(iat,1)=IntCoordI(I,idx) |
| 677 |
Idx=Idx+1 |
| 678 |
DO j=2,3 |
| 679 |
val_zmatTMP(iat,J)=IntCoordI(I,idx)*180./Pi |
| 680 |
Idx=Idx+1 |
| 681 |
END DO |
| 682 |
END DO |
| 683 |
DO iat=4,Nat |
| 684 |
call ConvertZmat_cart(iat,IndZmat,val_zmatTMP, & |
| 685 |
XYzTMP2(1,1), XYzTMP2(1,2),XYzTMP2(1,3)) |
| 686 |
END DO |
| 687 |
DO Iat=1,nat |
| 688 |
WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(IndZmat0(Iat,1))),& |
| 689 |
XyzTmp2(iat,1:3) |
| 690 |
END DO |
| 691 |
|
| 692 |
END DO |
| 693 |
END IF |
| 694 |
IF (COORD.EQ.'MIXED') THEN |
| 695 |
DO I=1,NGeomI |
| 696 |
WRITE(*,*) 'Cart+Zmat for geom ',I,'/',NGeomI,'Xgeom=',Xgeom(I) |
| 697 |
Idx=1 |
| 698 |
XyzTmp2=0. |
| 699 |
DO J=1,NCART |
| 700 |
WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(IndZmat0(1,1))), & |
| 701 |
IntCoordI(I,Idx:Idx+2) |
| 702 |
XyzTmp2(J,1:3)=IntCoordI(I,Idx:Idx+2) |
| 703 |
Idx=Idx+3 |
| 704 |
END DO |
| 705 |
SELECT CASE (NCart) |
| 706 |
CASE (1) |
| 707 |
J=2 |
| 708 |
WRITE(*,'(1X,A5,3(I5,F11.6))') Nom(Atome(IndZmat0(J,1))), & |
| 709 |
IndZmat(J,2),IntCoordI(I,Idx) |
| 710 |
Idx=Idx+1 |
| 711 |
J=3 |
| 712 |
WRITE(*,'(1X,A5,3(I5,F11.6))') Nom(Atome(IndZmat0(J,1))), & |
| 713 |
IndZmat(J,2),IntCoordI(I,Idx),IndZmat(J,3), & |
| 714 |
IntCoordI(I,Idx+1)*180./Pi |
| 715 |
Idx=Idx+2 |
| 716 |
Ibeg=4 |
| 717 |
CASE (2) |
| 718 |
J=3 |
| 719 |
WRITE(*,'(1X,A5,3(I5,F11.6))') Nom(Atome(IndZmat0(J,1))), & |
| 720 |
IndZmat(J,2),IntCoordI(I,Idx),IndZmat(J,3), & |
| 721 |
IntCoordI(I,Idx+1)*180./Pi |
| 722 |
Idx=Idx+2 |
| 723 |
Ibeg=4 |
| 724 |
CASE DEFAULT |
| 725 |
IBeg=NCart+1 |
| 726 |
END SELECT |
| 727 |
DO J=IBeg,Nat |
| 728 |
IF (J.EQ.2) & |
| 729 |
WRITE(*,'(1X,A5,3(I5,F11.6))') Nom(Atome(IndZmat0(J,1))), & |
| 730 |
IndZmat(J,2),IntCoordI(I,Idx),IndZmat(J,3), & |
| 731 |
IntCoordI(I,Idx+1)*180./Pi, & |
| 732 |
IndZmat(J,4),IntCoordI(I,Idx+2)*180./Pi |
| 733 |
Idx=Idx+3 |
| 734 |
END DO |
| 735 |
|
| 736 |
! We convert it into Cartesian coordinates |
| 737 |
IntCoordTmp=IntCoordI(I,1:NCoord) |
| 738 |
Call Mixed2cart(Nat,IndZmat,IntCoordTmp,XyzTmp2) |
| 739 |
|
| 740 |
DO Iat=1,nat |
| 741 |
WRITE(*,'(1X,A5,3(1X,F11.6))') Nom(Atome(IndZmat0(Iat,1))),& |
| 742 |
XyzTmp2(iat,1:3) |
| 743 |
END DO |
| 744 |
|
| 745 |
END DO |
| 746 |
END IF |
| 747 |
END IF ! matches IF (DEBUG.AND.(COORD.NE.'CART')) THEN |
| 748 |
|
| 749 |
if (debug) WRITE(*,*) "Before interpolation, PathCreate.f90, L740, IOpt=",IOpt, & |
| 750 |
"ISpline=", ISpline |
| 751 |
! Now comes the Interpolation: |
| 752 |
IF ((NGeomI>2).AND.(IOpt.GE.ISpline)) THEN |
| 753 |
Linear=.FALSE. |
| 754 |
! We have at least three geometries so we can apply cubic spline |
| 755 |
SELECT CASE (COORD) |
| 756 |
CASE ('ZMAT','HYBRID','MIXED')
|
| 757 |
DO I=1,NCoord |
| 758 |
! We compute the spline coefficients |
| 759 |
call spline(xGeom,IntCoordI(1,I),NGeomI,Inf,Inf, Coef(1,I)) |
| 760 |
if (debug) THEN |
| 761 |
WRITE(*,*) 'Coef Spline for coord',I |
| 762 |
WRITE(*,*) Coef(1:NGeomI,I) |
| 763 |
END IF |
| 764 |
END DO |
| 765 |
CASE ('BAKER')
|
| 766 |
! We compute the spline coefficients |
| 767 |
! xGeom(NGeomI), IntCoordI(NGeomI,3*Nat-6) declared in Path_module.f90 |
| 768 |
! can also be used for the Baker's internal coordinates. |
| 769 |
! we need to get Baker's internal coordinates from cartesian coordinates. |
| 770 |
! as we have subroutine ConvXyzmat(...) in Z matrix case. |
| 771 |
! Coef(NGeomI,NCoord) or (NGeomI,N3at) has INTENT(OUT) |
| 772 |
DO I=1,NCoord ! NCoord=3*Nat-6-symmetry_eliminated. |
| 773 |
call spline(xGeom,IntCoordI(1,I),NGeomI,Inf,Inf,Coef(1,I)) |
| 774 |
! IF (debug) THEN |
| 775 |
! WRITE(*,*) 'Coef Spline for coord',I |
| 776 |
! WRITE(*,*) Coef(1:NGeomI,I) |
| 777 |
! END IF |
| 778 |
END DO |
| 779 |
CASE ('CART')
|
| 780 |
DO I=1,Nat |
| 781 |
! We compute the spline coefficients |
| 782 |
call spline(xGeom,XyzGeomI(1,1,I),NGeomI,Inf,Inf, Coef(1,3*I-2)) |
| 783 |
call spline(xGeom,XyzGeomI(1,2,I),NGeomI,Inf,Inf, Coef(1,3*I-1)) |
| 784 |
call spline(xGeom,XyzGeomI(1,3,I),NGeomI,Inf,Inf, Coef(1,3*I)) |
| 785 |
if (debug) THEN |
| 786 |
WRITE(*,*) 'Coef Spline for coord',i |
| 787 |
WRITE(*,*) Coef(1:NGeomI,I) |
| 788 |
END IF |
| 789 |
END DO |
| 790 |
CASE DEFAULT |
| 791 |
WRITE(*,*) "Coord=",TRIM(COORD)," not recognized in PathCreate.L783.STOP" |
| 792 |
STOP |
| 793 |
END SELECT |
| 794 |
ELSE ! matches IF ((NGeomI>2).AND.(Iopt.Ge.ISpline)) THEN |
| 795 |
! On n'a que deux images. On fera une interpolation lineaire, |
| 796 |
! qui est un cas particulier avec Coef=0 |
| 797 |
if (debug.AND.(NGeomI.EQ.2)) WRITE(*,*) "DBG : Only 2 starting geometries" |
| 798 |
if (debug.AND.(Iopt.LE.ISpline)) WRITE(*,*) "DBG : Not enough path -> linear int" |
| 799 |
Coef=0.d0 |
| 800 |
Linear=.TRUE. |
| 801 |
END IF ! matches IF ((NGeomI>2).AND.(Iopt.Ge.ISpline)) THEN |
| 802 |
! Shall we redistribute the points along the path ? |
| 803 |
if (debug) WRITE(*,*) "PathCreate.f90, L795, IOpt=", IOpt, "IReparam=", IReparam |
| 804 |
IF (MOD(IOpt,IReparam).EQ.0) THEN |
| 805 |
|
| 806 |
! We generate the Path, in two steps: |
| 807 |
! i) we calculate the length of the mass weighted (MW) path |
| 808 |
! ii) we sample the path to get the geometries |
| 809 |
|
| 810 |
NGeomS=NGeomI |
| 811 |
SELECT CASE (COORD) |
| 812 |
CASE ('ZMAT','HYBRID')
|
| 813 |
! We call the extrapolation once to get the path length |
| 814 |
dist=Inf |
| 815 |
Call ExtraPol_int(IOpt,s,dist,x0,y0,z0,xgeom,Coef,XgeomF) |
| 816 |
! we have the length, we calculate the distance between two points |
| 817 |
|
| 818 |
if (s.LE.1e-6) THEN |
| 819 |
IF (OptGeom.LE.0) THEN |
| 820 |
WRITE(*,*) "Length of the path is 0 and you are not doing Geometry Optimization." |
| 821 |
WRITE(*,*) "ERROR !!! Stop !" |
| 822 |
STOP |
| 823 |
END IF |
| 824 |
ELSE |
| 825 |
! we have the length, we calculate the distance between two points |
| 826 |
dist=s/Real(NGeomf-1) |
| 827 |
if (debug) WRITE(*,*) 'Dbg PathCreate ZMAT s, dist:',s,dist |
| 828 |
! we call it again to obtain the geometries ! |
| 829 |
Call ExtraPol_int(iopt,s,dist,x0,y0,z0,xgeom,Coef,XgeomF) |
| 830 |
END IF |
| 831 |
CASE ('BAKER')
|
| 832 |
! We generate the Path, in two steps: |
| 833 |
! i) we calculate the length of the mass weighted (MW) path |
| 834 |
! ii) we sample the path to get the geometries |
| 835 |
|
| 836 |
! We call the extrapolation first time to get the path length |
| 837 |
! iopt: Number of the cycles for the optimization. |
| 838 |
! s: a real number and has INTENT(OUT), probably returns the |
| 839 |
! length of the path. |
| 840 |
! dist=Inf=> ExtraPol_baker has to calculate the length of the path. |
| 841 |
! X0(Nat),Y0(Nat),Z0(Nat): reference geometry. |
| 842 |
! Xgeom: Xgeom(NGeomI) has INTENT(IN) |
| 843 |
! Coef(NGeomI,NCoord) is obtained from spline interpolation subroutine. |
| 844 |
! XgeomF: XGeomF(NGeomF) has INTENT(OUT) |
| 845 |
! Which reference coordinate geometry X0, Y0, Z0 to use??? |
| 846 |
dist=Inf |
| 847 |
!if (debug) WRITE(*,*) "Before the call of ExtraPol_baker in redistribution & |
| 848 |
!of the points, in PathCreate.f90, L836" |
| 849 |
!Print *, 'Before ExtraPol_baker, PathCreate.90, L848, IntCoordI=' |
| 850 |
!Print *, IntCoordI |
| 851 |
Call ExtraPol_baker(s,dist,x0,y0,z0,xgeom,Coef,XgeomF) |
| 852 |
!Print *, 'After ExtraPol_baker, PathCreate.90, L848, IntCoordI=' |
| 853 |
!Print *, IntCoordI |
| 854 |
!if (debug) WRITE(*,*) "After the call of ExtraPol_baker in the redistribution & |
| 855 |
! of the points, in PathCreate.f90, L843" |
| 856 |
|
| 857 |
! we have the lenght, we calculate the distance between two points |
| 858 |
!Print *, 'After first call of ExtraPol_baker in PathCreate.f90, s=', s |
| 859 |
|
| 860 |
if (s.LE.1e-6) THEN |
| 861 |
IF (OptGeom.LE.0) THEN |
| 862 |
WRITE(*,*) "Length of the path is 0 and you are not doing Geometry Optimization." |
| 863 |
WRITE(*,*) "ERROR !!! Stop !" |
| 864 |
STOP |
| 865 |
END IF |
| 866 |
ELSE |
| 867 |
|
| 868 |
dist=s/Real(NGeomf-1) |
| 869 |
!if (debug) WRITE(*,*) 'Dbg PathCreate ZMAT s, dist:',s,dist |
| 870 |
|
| 871 |
! we call it again to obtain the geometries ! |
| 872 |
Call ExtraPol_baker(s,dist,x0,y0,z0,xgeom,Coef,XgeomF) |
| 873 |
WRITE(*,*) "At the end of Baker case in the redistribution of the points, in PathCreate.f90, L966" |
| 874 |
END IF |
| 875 |
|
| 876 |
DO IGeom=1,NGeomF |
| 877 |
WRITE(*,*) "UMatF for IGeom=",IGeom |
| 878 |
DO I=1,3*Nat-6 |
| 879 |
WRITE(*,'(50(1X,F12.8))') UMatF(IGeom,:,I) |
| 880 |
END DO |
| 881 |
END DO |
| 882 |
|
| 883 |
CASE ('MIXED')
|
| 884 |
! WRITE(*,*) "IOIOIOIOIOIOIOI" |
| 885 |
! We call the extrapolation once to get the path length |
| 886 |
Dist=Inf |
| 887 |
Call ExtraPol_Mixed(s,dist,x0,y0,z0,xgeom,Coef) |
| 888 |
|
| 889 |
if (s.LE.1e-6) THEN |
| 890 |
IF (OptGeom.LE.0) THEN |
| 891 |
WRITE(*,*) "Length of the path is 0 and you are not doing Geometry Optimization." |
| 892 |
WRITE(*,*) "ERROR !!! Stop !" |
| 893 |
STOP |
| 894 |
END IF |
| 895 |
ELSE |
| 896 |
|
| 897 |
! we have the length, we calculate the distance between two points |
| 898 |
dist=s/Real(NGeomf-1) |
| 899 |
if (debug) WRITE(*,*) 'Dbg PathCreate Mixed s, dist:',s,dist |
| 900 |
|
| 901 |
! we call it again to obtain the geometries ! |
| 902 |
Call ExtraPol_Mixed(s,dist,x0,y0,z0,xgeom,Coef) |
| 903 |
|
| 904 |
IF (debug) THEN |
| 905 |
DO I=1,NGeomF |
| 906 |
WRITE(*,'(1X,A,12(1X,F10.5))') "IntTangent:",IntTangent(I,1:NCoord) |
| 907 |
END DO |
| 908 |
END IF |
| 909 |
END IF |
| 910 |
CASE ('CART')
|
| 911 |
! We call the extrapolation once to get the path length |
| 912 |
Dist=Inf |
| 913 |
Call ExtraPol_cart(iopt,s,dist,x0,y0,z0,xgeom,Coef) |
| 914 |
|
| 915 |
if (s.LE.1e-6) THEN |
| 916 |
IF (OptGeom.LE.0) THEN |
| 917 |
WRITE(*,*) "Length of the path is 0 and you are not doing Geometry Optimization." |
| 918 |
WRITE(*,*) "ERROR !!! Stop !" |
| 919 |
STOP |
| 920 |
END IF |
| 921 |
ELSE |
| 922 |
! we have the lenght, we calculate the distance between two points |
| 923 |
dist=s/Real(NGeomf-1) |
| 924 |
if (debug) WRITE(*,*) 'Debug s, dist:',s,dist |
| 925 |
|
| 926 |
! we call it again to obtain the geometries ! |
| 927 |
Call ExtraPol_cart(iopt,s,dist,x0,y0,z0,xgeom,Coef) |
| 928 |
END IF |
| 929 |
END SELECT |
| 930 |
ELSE |
| 931 |
! PFL 3 Jan 2008 -> |
| 932 |
! Tangents are not recalculated if the points are not reparameterized |
| 933 |
! PFL 6 Apr 2008 -> |
| 934 |
! Unless user has asked to reparameterized them ! |
| 935 |
IF (mod(Iopt,iReparamT).EQ.0) THEN |
| 936 |
XGeomF=XGeom |
| 937 |
NGeomS=NGeomI |
| 938 |
Call CalcTangent(XgeomF,NGeomS,xgeom,Coef) |
| 939 |
! |
| 940 |
END IF |
| 941 |
! <- PFL 3 Jan 2008 / 6 Apr 2008 |
| 942 |
END IF ! if (mod(Iop,iReparam).EQ.0) |
| 943 |
if (debug) WRITE(*,*) "PathCreate.f90, L885" |
| 944 |
|
| 945 |
! PFL 22.Nov.2007 -> |
| 946 |
! We do not write tangents for baker coordinates because they are hard to |
| 947 |
! interpret for a chemist. |
| 948 |
|
| 949 |
IF (debug.AND.(COORD.NE."BAKER")) THEN |
| 950 |
! we write the tangents :-) |
| 951 |
DO I=1,NGeomF |
| 952 |
SELECT CASE(Coord) |
| 953 |
CASE ('ZMAT','MIXED')
|
| 954 |
IntCoordTmp=IntTangent(I,:) |
| 955 |
WRITE(*,'(1X,A,12(1X,F10.5))') "IntCoordTmp:",IntCoordTmp(1:NCoord) |
| 956 |
WRITE(*,'(1X,A,12(1X,F10.5))') "IntTangent:",IntTangent(I,1:NCoord) |
| 957 |
CASE ('CART','HYBRID')
|
| 958 |
IntCoordTmp=XyzTangent(I,:) |
| 959 |
CASE DEFAULT |
| 960 |
WRITE(*,*) "Coord=",TRIM(COORD)," not recognized in PathCreate. STOP" |
| 961 |
STOP |
| 962 |
END SELECT |
| 963 |
WRITE(Title,"('Tangents for geometry ',I3,'/',I3,' for iteration ',I3)") I,NgeomF
|
| 964 |
Call PrintGeom(Title,Nat,Ncoord,IntCoordTmp,Coord,6,Atome,Order,OrderInv,IndZmat) |
| 965 |
END DO |
| 966 |
END IF |
| 967 |
|
| 968 |
|
| 969 |
IF (DEBUG.AND.(COORD.NE.'CART')) THEN |
| 970 |
Idx=min(12,NCoord) |
| 971 |
WRITE(*,*) "DBG PathCreate. IntCoordF(IGeom,:)" |
| 972 |
DO I=1,NGeomF |
| 973 |
WRITE(*,'("Geom:",I5,12(1X,F10.4))') I,IntCoordF(I,1:Idx)
|
| 974 |
END DO |
| 975 |
END IF |
| 976 |
|
| 977 |
DEALLOCATE(Coef,val_zmat,val_zmatTMP) |
| 978 |
DEALLOCATE(X0,Y0,Z0,Indzmat0) |
| 979 |
DEALLOCATE(X,Y,Z,Xgeom,XgeomF) |
| 980 |
DEALLOCATE(XyzTmp,XyzTmp2) |
| 981 |
|
| 982 |
if (debug) Call header("PathCreate over")
|
| 983 |
|
| 984 |
END SUBROUTINE PathCreate |
| 985 |
|