Chimie Théorique » OpenPath

SUBROUTINE Write_vasp(poscar)

  Use Path_module

  Use Io_module

  IMPLICIT NONE

  CHARACTER(SCHARS), INTENT(IN) :: poscar

  INTEGER(KINT) :: IGeom, Idx, Iat, I,J,NFr

  REAL(KREAL), ALLOCATABLE :: GeomTmpC(:), GeomTmp(:)

  REAL(KREAL) :: MRot(3,3), Rmsd

  CHARACTER(SCHARS) :: Line,Line2

  ! For VMD printing

  CHARACTER(SCHARS), PARAMETER :: FirstWord="mol "

  CHARACTER(LCHARS), PARAMETER :: LastWords=" type POSCAR first 0 last -1 step 1 filebonds 1 autobonds 1 waitfor all"

  REAL(KREAL) :: X,Y,Z

  CHARACTER(LCHARS) :: TITLE

  LOGICAL :: Debug

  INTERFACE

     function valid(string) result (isValid)

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

       logical                  :: isValid

     END function VALID

  END INTERFACE

  debug=valid('write_vasp')

  if (debug) WRITE(*,*) '================ Entering Write_VASP ===================='

  ALLOCATE(GeomTmpC(3*Nat), GeomTmp(NCoord))

  Line2="00"

  DO IGeom=1,NGeomF

     WRITE(Line,'(I5)') IGeom-1

     Idx=2-Len_TRIM(ADJUSTL(Line))

     OPEN(IOTMP,File=TRIM(POSCAR) // "_" // Line2(1:Idx) // AdjustL(TRIM(Line)))

     ! we convert the coordinates into Cartesian coordinates

     SELECT CASE (Coord)

     CASE ('CART','HYBRID')

        GeomTmpC=Reshape(reshape(XyzGeomF(IGeom,:,:),(/Nat,3/),ORDER=(/2,1/)),(/3*Nat/))

     CASE ('ZMAT')

        GeomTmp=IntCoordF(IGeom,:)

        ! we have to generate the cartesian coordinates from the internal coordinates

        CAll Int2Cart(nat,indzmat,geomtmp,GeomTmpC)

     CASE ('MIXED')

        GeomTmp=IntCoordF(IGeom,:)

        CAll Mixed2Cart(nat,indzmat,geomtmp,GeomTmpC)

     END SELECT

     if (debug) WRITE(*,*) "Converting geom ",IGeom," into file ",Trim(POSCAR) // "_" // Line2(1:Idx) // AdjustL(TRIM(Line))

     WRITE(Title,'(A,I2,"/",I2)') Trim(Vasp_Title) // " - Geom ",IGeom-1,NGeomF-1

     Call PrintGeomVasp(Title,geomTmpC,Latr,FrozAtoms,IoTmp)

     CLOSE(IOTMP)

  END DO

  if (Vmd) THEN

     WRITE(IOOUT,*) "## Insert the following list into the Test_NEB_example.vmd file for an easy VMD use"

     Line2="00"

     WRITE(IOOUT,'(A)') TRIM(FirstWord) // " new " // TRIM(POSCAR) // "_00" // TRIM(LastWords)

     DO IGeom=2,NGeomF

        WRITE(Line,'(I5)') IGeom-1

        Idx=2-Len_TRIM(ADJUSTL(Line))

        WRITE(IOOUT,'(A)') TRIM(FirstWord) // " addfile " // TRIM(POSCAR) //  &

             "_" // Line2(1:Idx) // TRIM(ADJUSTL(Line)) // TRIM(LastWords)

     END DO

     WRITE(IOOUT,*) "## End of List"

  END IF

  if (debug) WRITE(*,*) '================  Write_VASP OVER ===================='

  DeALLOCATE(GeomTmpC, GeomTmp)

END SUBROUTINE Write_vasp