Chimie Théorique » Opt'n Path

      ! SPACE_GEDIIS SIMPLY LOADS THE CURRENT VALUES OF Geom AND Grad INTO THE ARRAYS GeomSet AND GradSet

      SUBROUTINE SPACE_GEDIIS_All(NGeomF,IGeom,MRESET,MSET,Geom,Grad,HEAT,NCoord,GeomSet,GradSet,ESET,FRST)

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

! This routine was adapted from the public domain mopac6 diis.f 

!  source file (c) 2009, Stewart Computational Chemistry.

!  <http://www.openmopac.net/Downloads/Downloads.html>

!

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

!  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)

      ! MSET=mth iteration, MRESET=Maximum no. of iterations. 

      INTEGER(KINT) :: NGeomF,  IGeom 

      INTEGER(KINT) :: NCoord, MRESET, MSET(NGeomF)

      ! Geom=geometry with NCoord coordinates. GRAD=gradients.

      REAL(KREAL) :: Geom(NCoord), Grad(NCoord)

    REAL(KREAL) :: Heat

      LOGICAL :: FRST(NGeomF), Print=.FALSE.

      ! GeomSet, GradSet : a long array to store.

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

      ! Geom and GRAD for all iterations.

      INTEGER(KINT) :: I, K, NMK, MI, NI

      INTEGER(KINT), SAVE :: NRESET

      ! UPDATE PARAMETER AND GRADIENT SUBSPACE:

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

    IF(FRST(IGeom))THEN

      ! Print *, 'Inside FRST(',IGeom,')=', FRST(IGeom)

         NRESET=MIN(NCoord/2,MRESET)

             IF (NCoord .LT. 5 ) THEN ! This condition is imposed for small NCoord,

               ! particularly if NCoord is equal to 2 or 3.

                NRESET = NCoord-1

             END IF

         FRST(IGeom)=.FALSE.

         MSET(IGeom)=0

      ENDIF

      IF (PRINT)  WRITE(*,'(/,''       SPACE_GEDIIS_ALL 1  '')')

      ! purging the very first Geom and GRAD.

      if (print) WRITE(*,*) "DBG SPACE_GEDIIS MSET, NRESET", MSET,NRESET

      IF (MSET(IGeom) .EQ. NRESET) THEN

         DO I=1,MSET(IGeom)-1

            MI = NCoord*(I-1)

            NI = NCoord*I

            ESET(IGeom,I)=ESET(IGeom,I+1)

            DO K=1,NCoord

               GeomSet(IGeom,MI+K) = GeomSet(IGeom,NI+K)

               GradSet(IGeom,MI+K) = GradSet(IGeom,NI+K)

            END DO

     END DO  

            MSET(IGeom)=NRESET-1

      ENDIF

      ! STORE THE CURRENT POINT:

    IF (PRINT)  WRITE(*,'(/,''       SPACE_GEDIIS_ALL  2  '')')

      DO  K=1,NCoord

         NMK = NCoord*MSET(IGeom)+K ! MSET(IGeom) corresponds the mth iteration.

         IF (PRINT)  WRITE(*,*) 'K,NMK,MSET(',IGeom,'),NCoord',K,NMK,MSET(IGeom),NCoord !, &

          !   SIZE(GeomSet(IGeom,:)), SIZE(GradSet(IGeom,:)),SIZE(Geom),SIZE(GRAD)

         GeomSet(IGeom,NMK) = Geom(K)

         GradSet(IGeom,NMK) = Grad(K)

      END DO

      MSET(IGeom)=MSET(IGeom)+1

      ESET(IGeom,MSET(IGeom))=HEAT

      IF (PRINT) WRITE (*,*) "MSET(",IGeom,")=", MSET(IGeom)

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

      END SUBROUTINE SPACE_GEDIIS_All