C CCC CCCCCCCCCCCCCCCCCCCC C W.Quapp 24.10.2007 c GRADIENT etc to scratchfile - dat files - c under GamessUS CCCCCCCCCCCCCCCCCCCCCCCCCCC Real*8 En,Um,Gr(3),He(3,3),Bmat(3,12),Ginv(3,3),Gmat(3,3) Integer NAT,I,J,K,Ivar(3),Jnum(6),Istatus,Natoms(3),mass(9) c c logical omat_inv Character*2 CharAtoms(3),Zcoor(3) Character*7 Z7 Character*22 Z21 Data Zcoor/'hc','nc','w '/ Data CharAtoms/'H ','C ','N '/ Data Natoms/1,6,7/ OPEN(71,FILE='Energyfile') OPEN(72,FILE='Gradfile') OPEN(73,FILE='Hessfile') OPEN(74,FILE='Bmatfile') OPEN(14,FILE='hcnVener.dat',status='unknown',access='append') OPEN(15,FILE='hcnVgrad.dat',status='unknown',access='append') OPEN(48,FILE='hcnVgmatr.dat',status='unknown',access='append') OPEN(20,FILE='hcnVhesse.dat',status='unknown',access='append') OPEN(51,FILE='hcnVbmatr.dat',status='unknown',access='append') OPEN(44,FILE='hcnVprotocol.txt',status='unknown',access='append') OPEN(58,FILE='hcnVistat.dat') NAT=3 read(58,*) istatus ccccccccccccccccccccccccccccccccccccccccccccccccccccc c Energy read(71,81,END=91) Z22, En 81 FORMAT(1X,A21,F14.10) if(istatus.eq.2) rewind 14 write(14,52) En cccccccccccccccccccccccccccccccccccccccccccccccccccccc c Gradient: Do I=1,3 read(72,82,END=92) enddo Do I=1,NAT read(72,82,END=92) Ivar(I), Z7, (Jnum(J),J=1,6), En, Gr(I) cc write(*,82) Ivar(I), Z7, (Jnum(J),J=1,6), En, Gr(I) enddo 82 FORMAT(1X,I5,1X,A7,1X,6I5,2F16.7) if(istatus.eq.2) rewind 15 write(15,52) (Gr(I),I=1,NAT) 52 FORMAT(1X, 3F15.11) cccccccccccccccccccccccccccccccccccccccccccccccccccccc c Hessian Do I=1,5 read(73,83,END=93) enddo Do I=1,NAT read(73,83,END=93) Ivar(I), (He(I,J),J=1,NAT) enddo 83 FORMAT(1X,I4,1X,3(1X,F11.7)) if(istatus.eq.2) rewind 20 Do I=1,NAT WRITE(20,53) (He(I,J),J=1,NAT) enddo 53 FORMAT(1X,3F15.10) ccccccccccccccccccccccccccccccccccccccccccccccccccccccc c B Matrix if(istatus.eq.2) rewind 51 Do I=1,5 read(74,84,END=94) enddo Do I=1,NAT read(74,84,END=94) Ivar(I), (Bmat(I,J),J=1,5) write(51,84) Ivar(I), (Bmat(I,J),J=1,5) enddo c Do I=1,3 read(74,*) write(51,*) enddo Do I=1,NAT read(74,84,END=94) Ivar(I), (Bmat(I,J),J=6,9) write(51,84) Ivar(I), (Bmat(I,J),J=6,9) enddo write(51,*) write(51,*) 84 FORMAT(1X,I4,1X,5(1X,F11.7)) cccccc for mass-weighting (not used) Do 22 K=1,NAT Do 23 J=1,3 mass((K-1)*3+J)=1 c If(Natoms(K).eq.1) then c mass((K-1)*3+J)=1 c else c mass((K-1)*3+J)=Natoms(K)*2 c endif 23 continue 22 continue cc ccc Make Metric G^ij=B*B^T, this is mathematically ginv matrix cc DO 16 I=1,NAT DO 16 J=1,NAT UM=0.0d0 DO K=1,3*NAT UM=UM+Bmat(I,K)/mass(K)*Bmat(J,K) enddo 17 CONTINUE 16 Ginv(I,J)=UM if(istatus.eq.2) rewind 48 Do 37, I=1,NAT c c c testprint WRITE(44,50) (Ginv(I,J),J=1,NAT) 37 WRITE(48,50) (Ginv(I,J),J=1,NAT) 50 FORMAT(1X,3F20.10) WRITE(48,*) 'gmat = g_{ij} ' cccccccccccccccc c alternate: but it gives the same gmat matrix call SVDCMP(Ginv,NAT,NAT,NAT,NAT,Gr,He) c WRITE(44,*) Um=10.1d0**10 En=1.0d0 Do J=1,NAT IF(gr(J).lt.Um) Um=gr(J) En=En*gr(J) enddo c WRITE(44,*) c WRITE(44,*) ' smallest SVD of ginv is ', Um c WRITE(44,*) ' product of SVD is ', En c WRITE(44,*) ' vector of singular values ' c WRITE(44,50) (Gr(J),J=1,NAT) c gmat by svd: Do 55 K=1,NAT Gr(K)=1.0d0/Gr(K) 55 continue Do 111 I=1,NAT Do K=1,NAT Ginv(I,K)=Ginv(I,K)*Gr(K) enddo 111 continue Do 112 I=1,NAT Do 110 J=1,NAT gmat(I,J)=0.0d0 Do 109 K=1,NAT 109 gmat(I,J)= gmat(I,J)+Ginv(I,K)*He(J,K) 110 continue 112 continue Do 3381, J=1,NAT 3381 WRITE(48,50) (gmat(J,I),I=1,NAT) WRITE(48,*) goto 11 ccccccccccccccccccccccccccccccccccccccccccccccccccccccc 91 continue write(6,*) 'Stop without Energy ' write(44,*) ' ERROR !!! Energy is missing !!! ' goto1 92 continue write(6,*) 'Stop without Gradient ' write(44,*) ' ERROR !!! Gradient is missing !!! ' goto1 93 continue write(6,*) 'Stop without Hessian ' write(44,*) ' ERROR !!! Hessian is missing !!! ' goto1 94 continue write(6,*) 'Stop without Metric ' write(44,*) ' ERROR !!! Metric is missing !!! ' 1 continue istatus=10 rewind 58 WRITE(58,*) istatus WRITE(*,*)' Exit-Status DATEN ', istatus WRITE(44,*)' Exit-Status DATEN ', istatus 11 continue call exit(istatus) STOP End c ------------------------------------------------------------------------ SUBROUTINE SVDCMP(A,M,N,Mp,Np,W,V) IMPLICIT NONE INTEGER M, N, Mp, Np DOUBLE PRECISION A(Mp, Np), W(Np), V(Np,Np) c Routine to do singular value decomposition of the matrix A. c Based on the Press et al. routine (Numerical Recipes) INTEGER NMAX PARAMETER (NMAX=100) DOUBLE PRECISION rv1(NMAX) DOUBLE PRECISION anorm, c, f, g, h, s, scale, x, y, z INTEGER i, its, j, k, l, nm, jj, l1 g = 0.0d0 scale = 0.0d0 anorm = 0.0d0 DO i = 1 , N l = i + 1 rv1(i) = scale*g g = 0.0d0 s = 0.0d0 scale = 0.0d0 IF ( i.LE.M ) THEN DO k = i , M scale = scale + ABS(A(k,i)) ENDDO IF ( scale .NE. 0.0d0 ) THEN DO k = i , M A(k,i) = A(k,i)/scale s = s + A(k,i)*A(k,i) ENDDO f = A(i,i) g = -SIGN(SQRT(s),f) h = f*g - s A(i,i) = f - g IF ( i.NE.N ) THEN DO j = l , N s = 0.0d0 DO k = i , M s = s + A(k,i)*A(k,j) ENDDO f = s/h DO k = i , M A(k,j) = A(k,j) + f*A(k,i) ENDDO ENDDO ENDIF DO k = i , M A(k,i) = scale*A(k,i) ENDDO ENDIF ENDIF W(i) = scale*g g = 0.0d0 s = 0.0d0 scale = 0.0d0 IF ( (i.LE.M) .AND. (i.NE.N) ) THEN DO k = l , N scale = scale + ABS(A(i,k)) ENDDO IF ( scale .NE. 0.0d0 ) THEN DO k = l , N A(i,k) = A(i,k)/scale s = s + A(i,k)*A(i,k) ENDDO f = A(i,l) g = -SIGN(SQRT(s),f) h = f*g - s A(i,l) = f - g DO k = l , N rv1(k) = A(i,k)/h ENDDO IF ( i.NE.M ) THEN DO j = l , M s = 0.0d0 DO k = l , N s = s + A(j,k)*A(i,k) ENDDO DO k = l , N A(j,k) = A(j,k) + s*rv1(k) ENDDO ENDDO ENDIF DO k = l , N A(i,k) = scale*A(i,k) ENDDO ENDIF ENDIF anorm = MAX(anorm,(ABS(W(i))+ABS(rv1(i)))) ENDDO DO i = N , 1 , -1 IF ( i.LT.N ) THEN IF ( g .NE. 0.0d0 ) THEN DO j = l , N V(j,i) = (A(i,j)/A(i,l))/g ENDDO DO j = l , N s = 0.0d0 DO k = l , N s = s + A(i,k)*V(k,j) ENDDO DO k = l , N V(k,j) = V(k,j) + s*V(k,i) ENDDO ENDDO ENDIF DO j = l , N V(i,j) = 0.0d0 V(j,i) = 0.0d0 ENDDO ENDIF V(i,i) = 1.0 g = rv1(i) l = i ENDDO DO i = N , 1 , -1 l = i + 1 g = W(i) IF ( i.LT.N ) THEN DO j = l , N A(i,j) = 0.0d0 ENDDO ENDIF IF ( g .NE. 0.0d0 ) THEN g = 1.0/g IF ( i.NE.N ) THEN DO j = l , N s = 0.0d0 DO k = l , M s = s + A(k,i)*A(k,j) ENDDO f = (s/A(i,i))*g DO k = i , M A(k,j) = A(k,j) + f*A(k,i) ENDDO ENDDO ENDIF DO j = i , M A(j,i) = A(j,i)*g ENDDO ELSE DO j = i , M A(j,i) = 0.0d0 ENDDO ENDIF A(i,i) = A(i,i) + 1.0 ENDDO DO k = N , 1 , -1 DO its = 1 , 30 DO l = k , 1 , -1 l1 = l nm = l - 1 IF ( (ABS(rv1(l))+anorm).EQ.anorm ) GOTO 380 IF ( (ABS(W(nm))+anorm).EQ.anorm ) GOTO 340 ENDDO 340 CONTINUE l = l1 c = 0.0d0 s = 1.0d0 DO i = l , k f = s*rv1(i) rv1(i) = c*rv1(i) IF ( (ABS(f)+anorm).NE.anorm ) THEN g = W(i) h = SQRT(f*f+g*g) W(i) = h h = 1.0d0/h c = (g*h) s = -(f*h) DO j = 1 , M y = A(j,nm) z = A(j,i) A(j,nm) = (y*c) + (z*s) A(j,i) = -(y*s) + (z*c) ENDDO ENDIF 360 ENDDO 380 CONTINUE z = W(k) IF ( l.EQ.k ) THEN IF ( z .LT. 0.0d0 ) THEN W(k) = -z DO j = 1 , N V(j,k) = -V(j,k) ENDDO ENDIF GOTO 500 ENDIF IF ( its .EQ. 30 ) write(*,*) & 'SVDCMP: No convergence in 30 iterations' x = W(l) nm = k - 1 y = W(nm) g = rv1(nm) h = rv1(k) f = ((y-z)*(y+z)+(g-h)*(g+h))/(2.0d0*h*y) g = SQRT(f*f+1.0d0) f = ((x-z)*(x+z)+h*((y/(f+SIGN(g,f)))-h))/x c = 1.0d0 s = 1.0d0 DO j = l , nm i = j + 1 g = rv1(i) y = W(i) h = s*g g = c*g z = SQRT(f*f+h*h) rv1(j) = z c = f/z s = h/z f = (x*c) + (g*s) g = -(x*s) + (g*c) h = y*s y = y*c DO jj = 1 , N x = V(jj,j) z = V(jj,i) V(jj,j) = (x*c) + (z*s) V(jj,i) = -(x*s) + (z*c) ENDDO z = SQRT(f*f+h*h) W(j) = z IF ( z .NE. 0.0d0 ) THEN z = 1.0d0/z c = f*z s = h*z ENDIF f = (c*g) + (s*y) x = -(s*g) + (c*y) DO jj = 1 , M y = A(jj,j) z = A(jj,i) A(jj,j) = (y*c) + (z*s) A(jj,i) = -(y*s) + (z*c) ENDDO ENDDO rv1(l) = 0.0d0 rv1(k) = f W(k) = x ENDDO 500 CONTINUE ENDDO RETURN END cc ccccccccccccccccccccccccccccccccccccccccccccccccccc subroutine ginvers(in,NAT,out,omat_inv) c calculates the inverse matrix of IN real*8 in,out logical omat_inv integer NAT,i,j,k dimension in(NAT,NAT),out(NAT,NAT) do 1,k=1,NAT do 1,j=1,NAT 1 out(j,k)=in(j,k) c do 10,k=1,NAT if (out(k,k).eq.0.0d0) then omat_inv=.false. return endif out(k,k)=1.0d0/out(k,k) do 20,i=1,NAT if (i.ne.k) out(i,k)=-(out(i,k)*out(k,k)) 20 continue do 30,j=1,NAT if (j.ne.k) then do 40,i=1,NAT if (i.ne.k) out(i,j)=out(i,j)+out(i,k)*out(k,j) 40 continue out(k,j)=out(k,j)*out(k,k) endif 30 continue 10 continue omat_inv=.true. return end C cccccccccc