Chimie Théorique » Opt'n Path

SUBROUTINE Write_vasp(poscar)

!----------------------------------------------------------------------

!  Copyright 2003-2014 Ecole Normale Supérieure de Lyon,

!  Centre National de la Recherche Scientifique,

!  Université Claude Bernard Lyon 1. All rights reserved.

!

!  This work is registered with the Agency for the Protection of Programs

!  as IDDN.FR.001.100009.000.S.P.2014.000.30625

!

!  Authors: P. Fleurat-Lessard, P. Dayal

!  Contact: optnpath@gmail.com

!

! This file is part of "Opt'n Path".

!

!  "Opt'n Path" is free software: you can redistribute it and/or modify

!  it under the terms of the GNU Affero General Public License as

!  published by the Free Software Foundation, either version 3 of the License,

!  or (at your option) any later version.

!

!  "Opt'n Path" is distributed in the hope that it will be useful,

!  but WITHOUT ANY WARRANTY; without even the implied warranty of

!

!  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the

!  GNU Affero General Public License for more details.

!

!  You should have received a copy of the GNU Affero General Public License

!  along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>.

!

! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr,

! for commercial licensing opportunities.

!----------------------------------------------------------------------

  Use Path_module, only : Nat, NGeomF,XyzGeomF,intCoordF,Coord,FrozAtoms,IndZmat,LatR,Ncoord, Vmd

  Use Io_module

  IMPLICIT NONE

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

  INTEGER(KINT) :: IGeom, Idx

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

  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"

  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