Chimie Théorique » Opt'n Path

      SUBROUTINE Energy_GEDIIS(MRESET,MSET,ci,GeomSet,GradSet,ESET,NCoord,ER_star)

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

!  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.

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

      IMPLICIT NONE

      integer, parameter :: KINT = kind(1)

      integer, parameter :: KREAL = kind(1.0d0)

    INTEGER(KINT) :: MRESET, MSET, NCoord

    REAL(KREAL) :: ci(MRESET), GeomSet(MRESET*NCoord), GradSet(MRESET*NCoord), ESET(MRESET)

    REAL(KREAL) :: ER_star, tmp

    INTEGER(KINT) :: I, IX, JX, INV, JNV, KX

    LOGICAL PRINT

      PRINT=.FALSE.

      IF (PRINT)  WRITE(*,'(/,''      BEGIN Energy_GEDIIS   '')')

      ER_star=0.D0

      INV=-NCoord

      DO IX=1,MSET

         INV=INV+NCoord

         JNV=-NCoord

         DO JX=1,MSET

            JNV=JNV+NCoord

            tmp=0.D0

          DO KX=1, NCoord

             tmp = tmp + (((GradSet(INV+KX)-GradSet(JNV+KX))*(GeomSet(INV+KX)-GeomSet(JNV+KX)))/2.D0)

          END DO

      ER_star = ER_star + ci(IX)*ci(JX)*tmp

         END DO

      END DO

    DO I=1, MSET

       ER_star = ER_star + (ci(I)*ESET(I))

    END DO

      IF (PRINT)  WRITE(*,'(/,''       END Energy_GEDIIS  '',/)')

      END SUBROUTINE Energy_GEDIIS