Chimie Théorique » Opt'n Path

 SUBROUTINE WriteInput_siesta(GeomCart,FileUnit)

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

!  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.

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

! This routine writes an input for Siesta

  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 WriteList(Input,Unit)

        ! This routine reads an input template for Siesta

       use VarTypes

       use Io_module

       IMPLICIT NONE

     ! Input

       TYPE (Input_line), POINTER, INTENT(IN) :: Input

       INTEGER(KINT), OPTIONAL, INTENT(IN) :: Unit

     END SUBROUTINE WriteList

  END INTERFACE

!Input

 ! Geometry in cartesian coordinates

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

! Unit to write to

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

  LOGICAL :: Debug

  INTEGER(KINT) :: I,Iat

  Debug=Valid("WriteInput").OR.Valid("WriteInput_siesta")

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

  Call WriteList(Siesta_input,Unit=FileUnit)

  WRITE(FileUnit,*)

  WRITE(FileUnit,'(1X,A)')  '%block AtomicCoordinatesAndAtomicSpecies'

  DO I=1,Nat

     If (renum) THEN

        Iat=Order(I)

        WRITE(FileUnit,'(1X,3(1X,F15.8),1X,I5,1X,A)') GeomCart(Iat,:)/Siesta_Unit_Read, IdxSpecies(Iat),TRIM(Siesta_Paste(I))

     ELSE

        Iat=OrderInv(I)

        WRITE(FileUnit,'(1X,3(1X,F15.8),1X,I5,1X,A)') GeomCart(I,:)/Siesta_Unit_Read, IdxSpecies(Iat), TRIM(Siesta_Paste(Iat))

     END IF

  END DO

  WRITE(FileUnit,'(1X,A)')  '%endblock AtomicCoordinatesAndAtomicSpecies'

  WRITE(FileUnit,*)

  if (debug) Call Header("Exiting WriteInput_Siesta")

END SUBROUTINE WRITEINPUT_SIESTA