Chimie Théorique » Opt'n Path

 SUBROUTINE AnalyzeGeom(GeomCart,Values)

! This routines read a list of geometrical variables to monitor

! This is inspired from Xyz2Path (that was inspired by Xyz2scan ...)

  use VarTypes

  use Path_module

  use Io_module

  IMPLICIT NONE

  INTERFACE

     function valid(string) result (isValid)

       CHARACTER(*), intent(in) :: string

       logical                  :: isValid

     END function VALID

     SUBROUTINE die(routine, msg, file, line, unit)

       Use VarTypes

       Use io_module

       implicit none

       character(len=*), intent(in)           :: routine, msg

       character(len=*), intent(in), optional :: file

       integer(KINT), intent(in), optional      :: line, unit

     END SUBROUTINE die

     SUBROUTINE Calc_Xprim(nat,x,y,z,Coordinate,NPrim,XPrimitive,XPrimRef)

       Use VarTypes

       Use Io_module

       Use Path_module, only : pi

       IMPLICIT NONE

       Type (ListCoord), POINTER :: Coordinate

       INTEGER(KINT), INTENT(IN) :: Nat,NPrim

       REAL(KREAL), INTENT(IN) :: x(Nat), y(Nat), z(Nat)

       REAL(KREAL), INTENT(IN), OPTIONAL :: XPrimRef(NPrim)

       REAL(KREAL), INTENT(OUT) :: XPrimitive(NPrim)

     END SUBROUTINE CALC_XPRIM

  END INTERFACE

! Input

  REAL(KREAL),INTENT(IN) :: GeomCart(Nat,3)

  REAL(KREAL), INTENT(OUT) :: Values(NbVar)

  LOGICAL :: Debug

  INTEGER(KINT) :: I,J,K,NatT

  REAL(KREAL), ALLOCATABLE :: GeoCartLoc(:,:) ! (Nat+NbCom,3)

  REAL(KREAL), ALLOCATABLE :: x(:),y(:),z(:) ! Nat+NbCom

  REAL(KREAL) :: COG(3),Weight

  Debug=Valid('AnaGeom')

  If (Debug) Call Header("Entering AnalyzeGeom")

  if (debug) THEN

     WRITE(*,*) "AnalyzeGeom  - GeomCart"

     DO K=1,Nat

        WRITE(*,'(1X,I5,3(1X,F15.8))') K,GeomCart(K,1:3)

     END DO

  END IF

  NAtt=Nat+NbCom

  ALLOCATE(GeoCartLoc(Natt,3),x(Natt),y(Natt),z(Natt))

  GeoCartLoc(1:Nat,:)=GeomCart(:,:)

  CurBary => Bary

  DO I=1, NbCom

     COG=0.

     Weight=0.

     DO j=1,CurBary%ListAtoms(0)

        DO k=1,3

           COG(k)=COG(k)+GeomCart(CurBary%ListAtoms(j),k)*CurBary%Weights(j)

        END DO

        Weight=Weight+CurBary%Weights(j)

     END DO

     COG=COG/Weight

     DO k=1,3

        GeoCartLoc(Nat+i,k)=COG(k)

     END DO

  END DO

  Values=0.

  if (debug) THEN

     WRITE(*,*) "AnalyzeGeom before Calc_Xprim - GeomCartLoc"

     DO K=1,Nat+NbCom

        WRITE(*,*) K,GeoCartLoc(K,1:3)

     END DO

  END IF

  x = GeoCartLoc(:,1)

  y = GeoCartLoc(:,2)

  z = GeoCartLoc(:,3)

   Call Calc_XPrim(Natt,x,y,z,GeomList,NbVar,Values)

   DeALLOCATE(GeoCartLoc,x,y,z)

   if (debug) THEN

      WRITE(*,*) 'AnalyzeGeom: NbVar,Values',NbVar,Values

   END IF

  If (Debug) Call Header("Exiting AnalizeGeom")

END SUBROUTINE AnalyzeGeom