Chimie Théorique » Opt'n Path

! This program reads an old hessian, old forces, new forces

! and print the updated hessian and old coordinates.

! Instead of the Murtagh-Sargent update, we use the Bofill update

! which is an average of Murtagh-Sargent and Powell-symmetryc-Broyden

! cf JCP 1999, vol 111 (19), p 8773

! This subroutine slightly differs from previous ones as

! it is written with the Gradient as input and not the forces

! Using the relation F=-Grad, one can easily go from older

! versions to this one (which more closely mimics the JCP article)

SUBROUTINE Hupdate_Bofill(Nfree,ds,dgrad,Hess)

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

!  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.D0)

  INTEGER(KINT), INTENT(IN) :: NFREE

  REAL(KREAL), INTENT(INOUT) :: Hess(Nfree,Nfree)

  REAL(KREAL), INTENT(IN) :: ds(Nfree)

  REAL(KREAL), INTENT(IN) :: dGrad(Nfree)

  REAL(KREAL), ALLOCATABLE  :: HessOld(:,:) , HupMS(:,:)

  REAL(KREAL), ALLOCATABLE  :: HupPSB(:,:), Hup(:,:)

  REAL(KREAL), ALLOCATABLE  :: HupInt(:)

  REAL(KREAL), ALLOCATABLE  :: HS(:), Num(:,:), Num2(:,:)

  REAL(KREAL) :: Phi, Num3, Den, Den2,NormDS

  INTEGER(KINT) :: i,j, idx

  LOGICAL debug,valid

  EXTERNAL valid

  debug=valid("Hupdate").OR.Valid("Hupdate_bofill")

  if (debug) WRITE(*,*) "=========================== Entering Hupdate_Bofill ===================="

  ALLOCATE(HessOld(nfree,nfree), HupMS(nfree,nfree),  &

       HupPSB(nfree,nfree), Hup(nfree,nfree), &

       HupInt(nfree), HS(nfree),  &

       Num(nfree,nfree), Num2(nfree,nfree) )

  HessOld=Hess

  if (debug) THEN

     WRITE(*,*) 'DBG Hupdate HessOld'

     Idx=min(12,Nfree)

     DO I=1,NFree

        WRITE(*,'(12(1X,F8.4))') HessOld(I,1:Idx)

     END DO

     WRITE(*,*) 'DBG Hupdate ds'

     WRITE(*,'(12(1X,F8.4))') ds(1:Idx)

     WRITE(*,*) 'DBG Hupdate dGrad'

     WRITE(*,'(12(1X,F8.4))') dGrad(1:Idx)

  END IF

  NormDS=sqrt(DOT_PRODUCT(DS,DS))

  if (NormDS>=1e-6) THEN

     HS=0

     DO I=1,nfree

        DO J=1,nfree

           HS(I)=HS(I)+HessOld(i,j)*Ds(j)

        END DO

     END DO

     HupInt=DGrad-HS

     ! WE calculate the MS update

     Num=0.

     Den=0.

     DO I=1,nfree

        DO J=1,nfree

           Num(I,J)=HUpInt(i)*HupInt(j)

        END DO

        Den=Den+Hupint(i)*Ds(i)

     END DO

     HupMS=Num/Den

     ! Now we calculate the PSB update

     Num=0

     Num2=0

     Num3=0

     Den=0

     DO I=1,nfree

        DO J=1,nfree

           Num(I,J)=HUpInt(i)*Ds(j)+Ds(i)*HupInt(j)

           Num2(I,J)=DS(i)*DS(j)

        END DO

        Den=Den+Ds(i)*Ds(i)

        Num3=Num3+DS(i)*HupInt(i)

     END DO

     HupPSB=Num/Den-Num3*Num2/(Den)**2

     ! We calculate Phi

     Den2=0.

     Do I=1,nfree

        Den2=Den2+HupInt(i)*HupInt(i)

     END DO

     Phi=Num3**2/(Den*Den2)

     Hup=Phi*HupMS+(1-Phi)*HupPSB

     Hess=HessOld+Hup

  ELSE

     Hess=HessOld

  END IF

  !     WRITE(*,*) 'New hess'

  !     DO I=1,nfree

  !        WRITE(*,fmt) Hess(i,:)

  !     END DO

  DEALLOCATE(HessOld, HupMS, HupPSB, Hup, &

       HupInt, HS, Num, Num2 )

  if (debug) WRITE(*,*) "=========================== Hupdate Over ===================="

END SUBROUTINE Hupdate_Bofill