csjacob.f
c file Sjacob.f
c
cIndex
c ( only jacobi sequentially )
c
c Jacobi diagonalization
c
c Written for NORDPLUS SCHOOL March 1993
c
c Based on standard routines used by
c Atomic Physics Group in Bergen
c
c Collected and tested by L. Kocbach
c
c (based in part on standard functions and some routines
c by e.g. J.P. Hansen, IBM Scientific Package (1972)
c etc..... )
c
c commons:
complex vc(32,32)
real akof(32,32),vv(32,32)
c
c akof(*,*) and vv(*,*) define the matrix elements
c see vcalc()
c
complex y(32)
dimension vcc(32,32)
dimension vdiag(32)
dimension trafo(32,32)
common /blockb/ trafo
common /blocka/ vcc
common /block4/ vc, akof, vv,velo ,vdiag, rr
common /block5/ itest,iout,nout
c
open(11,file='values',status='old')
open(13,file='eigenvals')
open(16,file='diagonals')
c
iout=0
read(11,*) nout
read(11,*) itest
read(11,*) velo
read(11,*) tstep
read(11,*) nstat
c
c Example case: exp(-a(i,j)*t*t) Read from 'values'
c
do 13 i = 1,nstat
13 read(11,*) vdiag(i)
c
do 3 i = 1,nstat
do 4 j = i,nstat
read(11,*) vv(i,j),akof(i,j)
vv(j,i) = vv(i,j)
akof(j,i) = akof(i,j)
4 continue
3 continue
c
c here velocity is always 1.0
velo=1.0
tmin=-10.0/velo
t=tmin
c BUT NOT FOR THE DIAGRAMS
c
t=0.0
tmax=-tmin
if ( 2.0 * tmax /tstep .gt. 300.0 ) tstep = 2.0 * tmax / 300.0
c
c Time-loop / here only R - loop
c
1000 continue
ttt=t
call vcalc(nstat,ttt,tstep)
call output(nstat,ttt)
t=t+tstep
if (t.lt.tmax) goto 1000
END
c
c
subroutine vcalc(nstat,t,dtx)
c -----------------------------
c
c evaluates coupling matrix and multiplies by i
c
real dtx,drx,t,tt,velo
c commons:
complex vc(32,32)
real akof(32,32),vv(32,32)
dimension vcc(32,32)
dimension vdiag(32)
dimension trafo(32,32)
common /blockb/ trafo
common /blocka/ vcc
common /block4/ vc, akof, vv,velo ,vdiag,rr
c
c Build the matrix
c
c Example case: exp(-a(i,j)*t*t)
c
tt=t+dtx
rr=velo*tt
c
do 3 i = 1,nstat
do 4 j = i,nstat
vcc(i,j) = vv(i,j)*exp(-akof(i,j)*rr*rr)
if (abs(vcc(i,j)) .lt. 0.000001)
. vcc(i,j) = 0.000001
vcc(j,i) = vcc(i,j)
4 continue
vcc(i,i) = vcc(i,i) + vdiag(i)
3 continue
c
return
end
c
subroutine output(nn,tt)
c -----------------------------
c
complex yy(32)
c commons:
complex vc(32,32)
complex yadiab(32),zsum
real akof(32,32),vv(32,32), ach(32)
dimension vdiag(32)
dimension trafo(32,32)
common /blockb/ trafo
common /block4/ vc, akof, vv,velo ,vdiag, rr
common /block5/ itest,iout,nout
c
call exJaco(nn)
1111 format(f12.5,' R ')
c
return
end
c
c
c jacob.f
c
c
subroutine exJaco(n)
c --------------------
c
c This is modified main program of the
c test of the diagonalisation routine
c
c See also jacob.f
c
c the eigenvectors from jacob are arranged
c in columns
c v1 v2 v3
c v1 v2 v3
c v1 v2 v3
c eigenvalues are returned on diagonal of a( )
c
c the matrix a is destroyed by jacob
c
c i-th vector(k) = s (k,i)
c i-th eigenvalue is a(i,i)
c...............................................
dimension vcc(32,32)
dimension a(32,32),s(32,32)
dimension akof(32,32),vv(32,32)
dimension vinter1(32,32),vinter2(32,32)
dimension v(32)
dimension vdiag(32)
complex vc(32,32)
dimension trafo(32,32)
common /blockb/ trafo
common /blocka/ vcc
common /block4/ vc, akof, vv,velo ,vdiag, rr
common /block5/ itest,iout,nout
c
c instead of entering, the matrix a(*,*)
c is obtained from vcc(*,*)
c constructed in subroutine vcalc( )
c
do 3 k=1,n
do 33 l=1,n
33 a(k,l)=vcc(k,l)
3 continue
501 format()
601 format(' matrix to be diagonalized')
602 format(' ',10f10.3)
632 format(f9.5,' ',10f9.5)
call jacob(n,a,s)
c
c trafo(*,*) is inverted s(*,*)
c
do 61 k=1,n
do 62 l=1,n
trafo(k,l)=s(l,k)
62 continue
61 continue
c
609 format(' vectors in columns ')
610 format(' eigenvalues for R= ',f9.5)
619 format('____________________________________________________')
do 300 k=1,n
300 v(k)=a(k,k)
c
c writing to file 13 ( see the filenames at open()
c ( at the beginning of main )
c
write(13,632) rr, (v(i),i=1,n)
write(16,632) rr, (vcc(i,i),i=1,n)
c
c
if(itest.eq.1) then
c
c test of diagonals - (itest==1)
c
do 71 k=1,n
do 72 l=1,n
suma=0.0
do 73 ii=1,n
suma=suma+vcc(k,ii)*s(ii,l)
73 continue
vinter1(k,l)=suma
72 continue
71 continue
do 91 k=1,n
do 92 l=1,n
suma=0.0
do 93 ii=1,n
suma=suma+s(ii,k)*vinter1(ii,l)
93 continue
vinter2(k,l)=suma
92 continue
91 continue
691 format(' test matrix diagonalization by trafo')
endif
c
return
end
c
c This is the diagonalisation routine
c
c See also jacob.f
c
subroutine jacob(nn,a,s)
c -------------------------
c
c
integer p,q,flag
real nu,nuf
dimension a(32,32),s(32,32)
n=iabs(nn)
if(nn) 4,18,1
1 do 3 i=1,n
do 2 k=1,n
2 s(i,k)=0.0
3 s(i,i)=1.0
4 flag=0
if(n-1) 41,18,41
41 z=0.
do 5 q=2,n
m=q-1
do 5 p=1,m
5 z=z+a(p,q)*a(p,q)
nu=1.414*sqrt(z)
z=nu/float(n)
if(z-1.e-27) 18,18,6
6 nuf=z*1.0e-10
7 nu=nu/float(n)
8 do 15 q=2,n
m=q-1
do 15 p=1,m
if(abs(a(p,q))-nu) 15,9,9
9 flag=1
z=0.5*(a(p,p)-a(q,q))
zz=-a(p,q)
sn=sign(1.,z*zz)
zz=zz*zz/(zz*zz+z*z)
z=sqrt(zz)
sn=sn*z/sqrt(2.*(1.+sqrt(1.-zz)))
snsq=sn*sn
cssq=1.0-snsq
cs=sqrt(cssq)
sncs=sn*cs
do 14 i=1,n
if((i-p)*(i-q)) 11,12,11
11 ipr=min0(i,p)
ipc=max0(i,p)
iqr=min0(i,q)
iqc=max0(i,q)
z=a(ipr,ipc)
zz=a(iqr,iqc)
a(ipr,ipc)=z*cs-zz*sn
a(iqr,iqc)=z*sn+zz*cs
12 if(nn) 14,18,13
13 z=s(i,p)
zz=s(i,q)
s(i,p)=z*cs-zz*sn
s(i,q)=z*sn+zz*cs
14 continue
z=a(p,p)
zz=a(q,q)
a(p,p)=z*cssq+zz*snsq-2.0*a(p,q)*sncs
a(q,q)=z+zz-a(p,p)
a(p,q)=(z-zz)*sncs+a(p,q)*(cssq-snsq)
15 continue
if(flag) 18,17,16
16 flag=0
go to 8
17 if(nuf-nu) 7,18,18
18 return
end