Révision 12 src/Step_GEDIIS.f90

Step_GEDIIS.f90 (revision 12)
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     ! Geom = input parameter vector (Geometry), Grad = input gradient vector.
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     ! HEAT is Energy(Geom)
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      SUBROUTINE Step_GEDIIS(Geom_new,Geom,Grad,HEAT,Hess,NCoord,FRST)
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! This routine was adapted from the public domain mopac6 diis.f 
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!  source file (c) 2009, Stewart Computational Chemistry.
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!  <http://www.openmopac.net/Downloads/Downloads.html>
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!
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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 Io_module
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    use Path_module, only : Nom, Atome, OrderInv, indzmat, Pi, Nat
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      IMPLICIT NONE
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