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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Formats disponibles : Unified diff