Chimie Théorique » Opt'n Path

SUBROUTINE ReadGeom_turbomole

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

!  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

  Use Io_module

  IMPLICIT NONE

  CHARACTER(132) :: Line

  INTEGER(KINT) :: I, J, JStart

  LOGICAL :: Debug

  INTERFACE

     function valid(string) result (isValid)

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

       logical                  :: isValid

     END function VALID

  END INTERFACE

  debug=valid('Read_geom').or.Valid('readgeom_turbomole')

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

  if (debug) WRITE(*,*) "NgeomI:",NGeomI

     DO I=1,NGeomI

        IF (DEBUG) WRITE(*,*) "Reading Geom :",I

        JStart=1

! read the $coord line, or $user-defined, or $end

        Line='$ok'

        DO WHILE (Line(1:1).EQ."$")

           READ(IOIN,'(A)') Line

           Line=AdjustL(Line)

        END DO

        J=1

        READ(Line,*) XyzGeomI(I,1:3,J),AtName(J)

        DO J=2,NAt

           READ(IOIN,*) XyzGeomI(I,1:3,J),AtName(J)

        END DO

        XyzGeomI(I,:,:)= XyzGeomI(I,:,:)*a0

        If (Debug) THEN

           WRITE(*,*) "Geom ",I

           DO J=1,NAt

              WRITE(*,'(1X,A2,3(1X,F15.6))') AtName(J),XyzGeomI(I,1:3,J)

           END DO

        END IF

     END DO

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

END SUBROUTINE ReadGeom_turbomole