Chimie Théorique » Opt'n Path

      FUNCTION test_zmat(na,ind_zmat)

! Test the validity of a z-matrix

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

!  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

      logical :: pos,test_zmat

      integer(KINT) :: i,na,n

      integer(KINT) :: ind_zmat(Na,5)

      integer(KINT), ALLOCATABLE :: ind_pos(:)

      ALLOCATE(ind_pos(Na))

       pos=.true.

      DO i=1,na

       ind_pos(ind_zmat(i,1))=i

      END DO

      DO i=2,na

        n=ind_zmat(i,2)

        IF (ind_pos(n) .GE. i) THEN

           pos=.false. .AND. pos

           write(IOOUT,*) 'Bond:',n,ind_pos(n),i,pos

        END IF

      END DO

      DO i=3,na

        n=ind_zmat(i,3)

        IF (ind_pos(n) .GE. i) THEN

           pos=.false. .AND. pos

           write(IOOUT,*) 'Angle:',n,ind_pos(n),i,pos

        END IF

      END DO

      DO i=4,na

        n=ind_zmat(i,4)

        IF (ind_pos(n) .GE. i) THEN

           pos=.false. .AND. pos

           write(IOOUT,*) 'Dihedral:',n,ind_pos(n),i,pos

        END IF

      END DO

      test_zmat=pos

      DEALLOCATE(ind_pos)

      END