root / src / test_zmat.f90
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FUNCTION test_zmat(na,ind_zmat) |
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! Test the validity of a z-matrix |
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!---------------------------------------------------------------------- |
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! Copyright 2003-2014 Ecole Normale Supérieure de Lyon, |
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! Centre National de la Recherche Scientifique, |
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! Université Claude Bernard Lyon 1. All rights reserved. |
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! |
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! This work is registered with the Agency for the Protection of Programs |
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! as IDDN.FR.001.100009.000.S.P.2014.000.30625 |
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! |
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! Authors: P. Fleurat-Lessard, P. Dayal |
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! Contact: optnpath@gmail.com |
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! |
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! This file is part of "Opt'n Path". |
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! |
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! "Opt'n Path" is free software: you can redistribute it and/or modify |
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! it under the terms of the GNU Affero General Public License as |
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! published by the Free Software Foundation, either version 3 of the License, |
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! or (at your option) any later version. |
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! |
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! "Opt'n Path" is distributed in the hope that it will be useful, |
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! but WITHOUT ANY WARRANTY; without even the implied warranty of |
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! |
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! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
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! GNU Affero General Public License for more details. |
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! |
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! You should have received a copy of the GNU Affero General Public License |
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! along with "Opt'n Path". If not, see <http://www.gnu.org/licenses/>. |
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! |
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! Contact The Office of Technology Licensing, valorisation@ens-lyon.fr, |
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! for commercial licensing opportunities. |
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!---------------------------------------------------------------------- |
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use Path_module |
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use Io_module |
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IMPLICIT NONE |
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logical :: pos,test_zmat |
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integer(KINT) :: i,na,n |
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integer(KINT) :: ind_zmat(Na,5) |
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integer(KINT), ALLOCATABLE :: ind_pos(:) |
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ALLOCATE(ind_pos(Na)) |
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pos=.true. |
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DO i=1,na |
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ind_pos(ind_zmat(i,1))=i |
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END DO |
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DO i=2,na |
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n=ind_zmat(i,2) |
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IF (ind_pos(n) .GE. i) THEN |
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pos=.false. .AND. pos |
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write(IOOUT,*) 'Bond:',n,ind_pos(n),i,pos |
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END IF |
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END DO |
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DO i=3,na |
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n=ind_zmat(i,3) |
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IF (ind_pos(n) .GE. i) THEN |
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pos=.false. .AND. pos |
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write(IOOUT,*) 'Angle:',n,ind_pos(n),i,pos |
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END IF |
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END DO |
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DO i=4,na |
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n=ind_zmat(i,4) |
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IF (ind_pos(n) .GE. i) THEN |
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pos=.false. .AND. pos |
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write(IOOUT,*) 'Dihedral:',n,ind_pos(n),i,pos |
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END IF |
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END DO |
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test_zmat=pos |
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DEALLOCATE(ind_pos) |
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END |