C N. R. BADNELL 02/12/21 C PROGRAM TWIG3JRJ C C----------------------------------------------------------------------- C TEST C EVALUATION OF WIGNER 3-J SYMBOL ARRAY BY RECURRENCE IN J (SR.WIG3JRJ) C C EXAMPLES: C C SCHULTEN & GORDON (CPC 11, 269 (1976)) C 200 120 120 -100 C 9 7 -7 5 C 18 14 -14 10 C C----------------------------------------------------------------------- C IMPLICIT REAL*8 (A-H,O-Z) C PARAMETER (IWRITE=77) !=0 TO SCREEN, >0 TO WIG3JRJ.out C PARAMETER (DEPS2=1.D-5) C ALLOCATABLE :: W3J(:) C C IF(IWRITE.GT.0)OPEN(IWRITE,FILE='WIG3JRJ.out') !STATUS='UNKNOWN' C C ASK USER TO ENTER THE *FOUR* PREDEFINED ARGUMENTS b,c;e,f (as d=-e-f) C MOST PROBLEMS OCCUR BECAUSE THEY ENTER FIVE OR SIX -HARD TO CATCH/STOP C WRITE(*,*) X"DETERMINES WIGNER 3-J SYMBOL W3J(a) FOR ALL a FOR GIVEN b,c;e,f" C 1 WRITE(*,*) WRITE(*,*)"ENTER THE 4 INTEGERS (b,c;e,f) AT *TWICE* " X ,"ACTUAL VALUE (all.lt.0 exits):" C READ(*,*)IB,IC,IE,IF C IF(IB.LT.0.OR.IC.LT.0)THEN WRITE(*,*)'*** EXITING AS IB,IC NOT ALL .GE. ZERO' IF(IWRITE.GT.0)WRITE(*,*)'*** W3J(a) OUTPUT IN WIG3JRJ.out' STOP ENDIF c ct call cpu_time(timei) C A2=IB A2=A2/2 A3=IC A3=A3/2 B2=IE B2=B2/2 B3=IF B3=B3/2 C NDIMW=NINT(A2+A3-DEPS2) C ALLOCATE (W3J(-1:NDIMW+1)) C ct do i=1,10000 CALL WIG3JRJ(W3J,A2,A3,B2,B3,JMIN,JMAX,IH,NDIMW) ct enddo c ct call cpu_time(timef) ct times=timef-timei ct write(*,"(' recursion time=',1pe9.1,' msecs')")times*1000 C IF(JMIN.LT.0)THEN IF(JMIN.EQ.-3)THEN !SHOULD NOT HAPPEN WRITE(*,*)'*** DIMENSION FAILURE, INCREASE NDIMW TO ',JMAX ELSE WRITE(*,*)'*** SELECTION RULE FAILURE, ALL 3-J EQUAL ZERO!' IF(JMIN.EQ.-1)WRITE(*,*)'*** non-integer triangle sum' IF(JMIN.EQ.-2)WRITE(*,*)'*** triangle rule failure' ENDIF DEALLOCATE (W3J) GO TO 1 ENDIF C IF(IWRITE.GE.0) X WRITE(IWRITE,"(/4X,'2A',5X,'W3J(A,B,C; D,E,F)',4X X ,'2B 2C; 2D 2E 2F =',2I6,1X,3I6)")IB,IC,-IE-IF,IE,IF C DO JW=JMIN,JMAX IA=JW+JW+IH IF(IWRITE.GE.0)WRITE(IWRITE,"(I6,1P2D25.16)")IA,W3J(JW) ENDDO IF(IWRITE.GE.0)WRITE(IWRITE,*) c if(iwrite.gt.0)call flush(IWRITE) C DEALLOCATE (W3J) C GO TO 1 C END PROGRAM TWIG3JRJ C C*********************************************************************** C SUBROUTINE WIG3JRJ(W3J,A2,A3,B2,B3,JMIN,JMAX,IH,NDIMW) C C----------------------------------------------------------------------- C C N. R. BADNELL 02/12/21 C C CALCULATES WIGNER 3-J SYMBOL ( A1 A2 A3 ) C ( B1 B2 B3 ) C FOR ALL ALLOWED A1 GIVEN BY JMIN+IH/2,...,JMAX+IH/2, WHERE IH=0 OR 1, C VIA FORWARD AND BACKWARD RECURSION. OUTPUT IN W3J(J): J=JMIN,...,JMAX. C VALUES LESS THAN DEPS1 *WITHIN THE CLASSICAL REGION* ARE SET TO ZERO. C SEE E.G. A. R. EDMONDS "ANGULAR MOMENTUM IN QUANTUM MECHANICS" (1957). C C COMBINES THE ALGORITHMS (BUT NOT CODING) OF C SCHULTEN K. AND GORDON R. G., 1975, J.MATH.PHYS., 16, 1961 AND 1971 C AND C LUSCOMBE J. H. AND LUBAN M., 1998, PHYS.REV.E, 57, 7274 C - SEE C BADNELL N. R., GUZMAN F., BRODIE S., WILLIAMS R. J. R., VAN HOOF C P. A. M., CHATZIKOS M., & FERLAND G. J., 2021 MNRAS, 507, 2922 C C INPUT: C A2,A3,B2,B3: THE FOUR ARGUMENTS OF THE 3-J SYMBOL AS DEFINED ABOVE C USING THEIR ACTUAL VALUE, I.E. *NOT* TWICE (REAL*8). C NDIMW: THE UPPER DIMENSION OF THE ARRAY W3J(-1:NDIMW+1) (INTEGER) C REQUIRED IS AT LEAST JMAX. C C OUTPUT: C JMIN,JMAX,IH: THE RANGE OF ARGUMENT OF THE 3-J SYMBOL (INTEGER) C W3J(JMIN+IH/2,JMAX+IH/2): 3-J SYMBOL FOR ALL POSSIBLE A1. (REAL*8). C C JMIN.LT.0 FLAGS AN ERROR: C -1 NON-INTEGER TRIANGLE SUM. C -2 TRIANGLE RULE FAILURE. C -3 DIMENSION ERROR, JMAX THEN CONTAINS THE REQUIRED NDIMW. C C UPDATE LOG: C 02/12/21 - OVERALL PHASE NOT DETERMINED WHEN A2-A3-B1(=B2+B3).LT.0 C 19/02/21 - INITIAL RELEASE C C BELOW IS THE WIG6JR LOG, ON WHICH WIG3JRJ WAS BASED C 23/12/15 - PHASE WAS NOT DETERMINED IF W6J(JMAX)=0 C 11/12/15 - REMOVED TEMP ARRAY. C 20/11/15 - INITIAL RELEASE. C C----------------------------------------------------------------------- C IMPLICIT REAL*8 (A-H,O-Z) C logical debug0,debug1,debug2 C PARAMETER (DZERO=0.0D0) PARAMETER (DHALF=0.5D0) PARAMETER (DONE=1.0D0) PARAMETER (DTWO=2.0D0) PARAMETER (DEPS1=1.D-16) !REAL*8 ZERO PARAMETER (DEPS2=1.D-5) C PARAMETER (NDIMM=5) !MAX NO. MATCHING POINTS C DIMENSION W3J(-1:NDIMW+1),W1(NDIMM),W2(NDIMM) C data debug0/.false./,debug1/.true./,debug2/.true./ data iwritd/0/ !=0 to screen; set < 0 for non-interactive use C A(A1)=SQRT( X (A1*A1-(A2-A3)*(A2-A3))*((A2+A3+1)*(A2+A3+1)-A1*A1)* X (A1*A1-(B2+B3)*(B2+B3)) X ) C B(A1)=(A1+A1+1)*( X (B2+B3)*(A2*(A2+1)-A3*(A3+1))- X (B2-B3)*A1*(A1+1) X ) C X(A1)=A1*A(A1+1) Z(A1)=(A1+1)*A(A1) Y(A1)=B(A1) C if(iwritd.lt.0)debug1=.false. C C CHECK 3J-SELECTION RULES (JMIN FLAGS FAILURE TYPE) C W3J=0 !INITIALZE ALL IH=0 JMAX=-1 B1=-B2-B3 C IF( X NINT(A2+ABS(B2)-DEPS2).NE.NINT(A2+ABS(B2)+DEPS2) X .OR. X NINT(A3+ABS(B3)-DEPS2).NE.NINT(A3+ABS(B3)+DEPS2) X )THEN if(debug2)write(*,*)'*** sr.wig3jrj: non-integer triangle sum...' JMIN=-1 RETURN ENDIF IF( X ABS(B2).GT.A2+DEPS2.OR.ABS(B3).GT.A3+DEPS2 X )THEN if(debug2)write(*,*)'*** sr.wig3jrj: triangle rule failure...' JMIN=-2 RETURN ENDIF C C QUANTUM LIMITS C J23M=NINT(ABS(A2-A3)-DEPS2) L23M=NINT(ABS(B1)-DEPS2) JMIN=MAX(J23M,L23M) JMAX=NINT(A2+A3-DEPS2) IF(J23M.NE.NINT(ABS(A2-A3)+DEPS2))THEN TH=DHALF ELSE TH=0 ENDIF IH=NINT(2*TH) if(debug1) x write(iwritd,"(/' quantum range: ',2f9.1)")jmin+th,jmax+th C C DIMENSION CHECK (IN CASE USER HAS CALLED WITH HARD-WIRED DIMENSION) C IF(JMAX.GT.NDIMW)THEN JMIN=-3 if(debug2)write(*,*)'*** SR.WIG3JRJ: INCREASE NDIMW TO ',jmax RETURN ENDIF C C QUICK RETURN C IF(JMIN.EQ.JMAX)THEN !GET FROM NORM W3J(JMIN)=1 JMID1=JMIN JMD1M=JMID1-1 JMID2=JMID1 JMD2P=JMID2+1 GO TO 800 ENDIF C C DETERMINE NUMBER OF NODES (WOULD COUNT TO DETERMINE APPROACH TO C CLASSICALLY FORBIDDEN REGION IF WE DID NOT HAVE THIS LIMIT.) C C T=MIN(A2-B2,A3+B3) C NODES=NINT(T) C C CLASSICAL LIMITS (TRIANGLE A=0) C C2=A2+DHALF C2=C2*C2 C3=A3+DHALF C3=C3*C3 C23=C2+C3 D2=B2*B2 D3=B3*B3 D23=B2*B3 C=SQRT((C2-D2)*(C3-D3)) C1MIN=C23-DTWO*(C-D23) C1MIN=SQRT(C1MIN)-DHALF C1MAX=C23+DTWO*(C+D23) C1MAX=SQRT(C1MAX)-DHALF if(debug1) x write(iwritd,"(' classical range:',2f9.1)")c1min,c1max C C MATCHINGS C JMID1=INT(C1MIN+DEPS2) !INT fallback -> JMID1=0 when JMIN=0 JMID1=MAX(JMID1,JMIN) JMID1=MIN(JMID1,JMAX-1) JMD1M=JMID1-1 JMID2=NINT(C1MAX+DEPS2) JMID2=MIN(JMID2,JMAX) JMID2=MAX(JMID2,JMIN+1) JMD2P=JMID2+1 c if(debug2.and.jmid1.gt.jmid2)then !shouldn't happen write(*,*)'*** sr.wig3jrj: jmid1,2=',jmid1,jmid2,jmin,jmax stop '*** sr.wig3jrj: jmid1 .gt. jmid2' endif C JMID=(JMID1+JMID2)/2 ct jmid=jmid2-1 !approx schulten & gordon matching JMID=MAX(JMID,JMIN) JMID=MIN(JMID,JMAX) NMATCH=1 C .GT.2 COVERED BY ABOVE IF(JMID.GT.JMIN.AND.JMID.LT.JMAX X .AND.JMAX-JMIN+1.GT.2 X )NMATCH=3 C BUT NEED IF NMATCH.GT.3 NMID=NMATCH/2-1 JMID0=JMID-NMID-2 IF(NMATCH.GT.NDIMM)THEN !ONLY IF USER INCREASES 3 JMIN=-4 JMAX=NMATCH if(debug2)write(*,*)'*** SR.WIG3JRJ: INCREASE NDIMM TO ',nmatch RETURN ENDIF C C BEGIN MAIN RECURSIONS C C FORWARD C IF(JMIN+IH.EQ.0)THEN !CASE X(0)=0=Y(0) if(jmid1.ne.jmin)stop '*** sr.wig3jrj: jmin=0, jmid1>0...' JMID1=1 JMD1M=JMID1-1 C A1=2*SQRT(A2*(A2+1)) !A1=X(J)/J AT J=0 B00=-2*B2 !B00=Y(J)/J AT J=0 C W3J(JMIN)=1 W3J(JMIN+1)=-W3J(JMIN)*B00/A1 !3-TERM all the way go to 100 C c2 W3J(JMIN)=-A1/B00 !2-TERM one step c c or could go backward all the way to zero, since c1min=0 here cb write(0,*)'going backwards' cb jmid=jmin cb nmatch=1 cb nmid=-1 cb jmid0=jmin-1 cb w1(1)=1 cb go to 200 ELSEIF(JMID1.GT.JMIN)THEN T=TH+JMIN W3J(JMIN)=-X(T)/Y(T) ENDIF C C 2-TERM C W3J(JMIN-1)=0 !NOT USED CURRENTLY DO J=JMIN+1,JMD1M T=TH+J W3J(J)=-X(T)/(Y(T)+Z(T)*W3J(J-1)) ENDDO C W3J(JMID1)=1 DO J=JMD1M,JMIN,-1 W3J(J)=W3J(J+1)*W3J(J) ENDDO C C 3-TERM 100 continue DO J=JMID1,JMID+NMID T=TH+J W3J(J+1)=-(Y(T)*W3J(J)+Z(T)*W3J(J-1))/X(T) ENDDO C J=JMID0 DO N=1,NMATCH J=J+1 W1(N)=W3J(J) ENDDO C C BACKWARD C C 2-TERM cb 200 continue W3J(JMAX+1)=0 DO J=JMAX,JMD2P,-1 T=TH+J W3J(J)=-Z(T)/(Y(T)+X(T)*W3J(J+1)) ENDDO C jsign=1 W3J(JMID2)=1 DO J=JMD2P,JMAX jsign=jsign*nint(sign(done,w3j(j)))!case w3j(jmax)=0 (underflow) W3J(J)=W3J(J-1)*W3J(J) ENDDO C C 3-TERM DO J=JMID2,JMID-NMID,-1 T=TH+J W3J(J-1)=-(Y(T)*W3J(J)+X(T)*W3J(J+1))/Z(T) ENDDO C J=JMID0 DO N=1,NMATCH J=J+1 W2(N)=W3J(J) ENDDO C C RELATIVE NORM C T12=0 T11=0 DO N=1,NMATCH T12=T12+W1(N)*W2(N) T11=T11+W1(N)*W1(N) ENDDO WMATCH=T12/T11 if(debug0) x write(iwritd,"(' jmatch=',i6,' wmatch=',f7.1)")jmid,wmatch DO J=JMIN,JMID0 W3J(J)=W3J(J)*WMATCH ENDDO C C PHASE C 800 ISIGN=NINT(A2-A3+B2+B3) ISIGN=MOD(ISIGN,2) ISIGN=-2*ABS(ISIGN)+1 C T=ISIGN*W3J(JMAX) IF(T.GT.DZERO)THEN ISIGN=1 ELSEIF(T.LT.DZERO)THEN ISIGN=-1 ELSE if(debug2)write(*,*)'*** sr.wig3jrj: unable to determine phase' cp jmin=-5 cp return isign=isign*jsign ENDIF C C ABSOLUTE NORM C IHP=IH+1 SUM=0 DO J=JMIN,JMAX SUM=SUM+(J+J+IHP)*W3J(J)*W3J(J) ENDDO C SUM=DONE/SQRT(SUM) SUM=SUM*ISIGN if(debug0) x write(iwritd,"(' wnorm=',1pe10.2)")sum c c some test code c so=sign(done,w3j(jmin)) c nod=0 c wmax=0 c do j=jmin,jmax c if(so*w3j(j).lt.dzero)then c so=-so c nod=nod+1 c endif c wmax=max(wmax,abs(w3j(j))) c enddo c if(nod.ne.nodes)write(*,*)'nodes expected/found=',nodes,nod c write(*,*)'wmax=',wmax !order unity C DO J=JMIN,JMD1M W3J(J)=W3J(J)*SUM ENDDO DO J=JMID1,JMID2 T=W3J(J)*SUM IF(ABS(T).LT.DEPS1)T=DZERO !*wmax ZEROIZE W3J(J)=T ENDDO DO J=JMD2P,JMAX W3J(J)=W3J(J)*SUM ENDDO C RETURN C END SUBROUTINE WIG3JRJ C C***********************************************************************