root / src / Hupdate_MS.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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! We use the Murtagh-Sargent update |
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SUBROUTINE Hupdate_MS(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 :: Hup(:,:) |
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REAL(KREAL), ALLOCATABLE :: HupInt(:) |
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REAL(KREAL), ALLOCATABLE :: HS(:), Num(:,:) |
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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_MS")
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if (debug) Call Header("Entering Hupdate_MS")
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ALLOCATE(HessOld(nfree,nfree), HupMS(nfree,nfree), & |
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Hup(nfree,nfree), & |
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HupInt(nfree), HS(nfree), & |
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Num(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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Hess=HessOld+HupMS |
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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,HupInt, HS, Num ) |
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if (debug) Call Header("Hupdate_MS Over")
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END SUBROUTINE Hupdate_MS |