root / src / Hupdate_Bofill.f90 @ 2
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! This program reads an old hessian, old forces, new forces |
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! and print the updated hessian and old coordinates. |
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! Instead of the Murtagh-Sargent update, we use the Bofill update |
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! which is an average of Murtagh-Sargent and Powell-symmetryc-Broyden |
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! cf JCP 1999, vol 111 (19), p 8773 |
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! This subroutine slightly differs from previous ones as |
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! it is written with the Gradient as input and not the forces |
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! Using the relation F=-Grad, one can easily go from older |
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! versions to this one (which more closely mimics the JCP article) |
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SUBROUTINE Hupdate_Bofill(Nfree,ds,dgrad,Hess) |
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IMPLICIT NONE |
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INTEGER, PARAMETER :: KINT=KIND(1) |
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INTEGER, PARAMETER :: KREAL=KIND(1.D0) |
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INTEGER(KINT), INTENT(IN) :: NFREE |
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REAL(KREAL), INTENT(INOUT) :: Hess(Nfree,Nfree) |
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REAL(KREAL), INTENT(IN) :: ds(Nfree) |
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REAL(KREAL), INTENT(IN) :: dGrad(Nfree) |
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REAL(KREAL), ALLOCATABLE :: HessOld(:,:) , HupMS(:,:) |
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REAL(KREAL), ALLOCATABLE :: HupPSB(:,:), Hup(:,:) |
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REAL(KREAL), ALLOCATABLE :: HupInt(:) |
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REAL(KREAL), ALLOCATABLE :: HS(:), Num(:,:), Num2(:,:) |
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REAL(KREAL) :: Phi, Num3, Den, Den2,NormDS |
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CHARACTER(120) :: fmt,fmt2,Line |
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INTEGER(KINT) :: i,j, idx |
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LOGICAL debug,valid |
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EXTERNAL valid |
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debug=valid("Hupdate").OR.Valid("Hupdate_bofill")
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if (debug) WRITE(*,*) "=========================== Entering Hupdate_Bofill ====================" |
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ALLOCATE(HessOld(nfree,nfree), HupMS(nfree,nfree), & |
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HupPSB(nfree,nfree), Hup(nfree,nfree), & |
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HupInt(nfree), HS(nfree), & |
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Num(nfree,nfree), Num2(nfree,nfree) ) |
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HessOld=Hess |
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if (debug) THEN |
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WRITE(*,*) 'DBG Hupdate HessOld' |
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Idx=min(12,Nfree) |
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DO I=1,NFree |
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WRITE(*,'(12(1X,F8.4))') HessOld(I,1:Idx) |
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END DO |
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WRITE(*,*) 'DBG Hupdate ds' |
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WRITE(*,'(12(1X,F8.4))') ds(1:Idx) |
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WRITE(*,*) 'DBG Hupdate dGrad' |
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WRITE(*,'(12(1X,F8.4))') dGrad(1:Idx) |
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END IF |
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NormDS=sqrt(DOT_PRODUCT(DS,DS)) |
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if (NormDS>=1e-6) THEN |
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HS=0 |
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DO I=1,nfree |
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DO J=1,nfree |
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HS(I)=HS(I)+HessOld(i,j)*Ds(j) |
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END DO |
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END DO |
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HupInt=DGrad-HS |
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! WE calculate the MS update |
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Num=0. |
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Den=0. |
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DO I=1,nfree |
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DO J=1,nfree |
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Num(I,J)=HUpInt(i)*HupInt(j) |
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END DO |
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Den=Den+Hupint(i)*Ds(i) |
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END DO |
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HupMS=Num/Den |
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! Now we calculate the PSB update |
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Num=0 |
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Num2=0 |
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Num3=0 |
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Den=0 |
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DO I=1,nfree |
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DO J=1,nfree |
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Num(I,J)=HUpInt(i)*Ds(j)+Ds(i)*HupInt(j) |
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Num2(I,J)=DS(i)*DS(j) |
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END DO |
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Den=Den+Ds(i)*Ds(i) |
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Num3=Num3+DS(i)*HupInt(i) |
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END DO |
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HupPSB=Num/Den-Num3*Num2/(Den)**2 |
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! We calculate Phi |
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Den2=0. |
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Do I=1,nfree |
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Den2=Den2+HupInt(i)*HupInt(i) |
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END DO |
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Phi=Num3**2/(Den*Den2) |
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Hup=Phi*HupMS+(1-Phi)*HupPSB |
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Hess=HessOld+Hup |
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ELSE |
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Hess=HessOld |
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END IF |
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! WRITE(*,*) 'New hess' |
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! DO I=1,nfree |
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! WRITE(*,fmt) Hess(i,:) |
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! END DO |
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DEALLOCATE(HessOld, HupMS, HupPSB, Hup, & |
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HupInt, HS, Num, Num2 ) |
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if (debug) WRITE(*,*) "=========================== Hupdate Over ====================" |
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END SUBROUTINE Hupdate_Bofill |