diff --git a/dwuck4/ADWCK4.FOR b/dwuck4/ADWCK4.FOR index 1ecb4e3..dc863f5 100644 --- a/dwuck4/ADWCK4.FOR +++ b/dwuck4/ADWCK4.FOR @@ -380,8 +380,8 @@ C Q=E E=(ECM(1)+Q)*(FM(2)+FMA(2))/FMA(2) ENDIF - IS(N)=FS(N) - NS(N)=IS(N)+1 + IS(N)=FS(N) ! 2*spin, FS(N) will divided by 2 later + NS(N)=IS(N)+1 ! 2*spin+1, number of m-state IF(AMASS.EQ.0.0) AMASS=FMA(1) IF(IK.EQ.0) DR(N)=DRF*AMASS/FMA(N) KMXX=KMAX diff --git a/dwuck4/BDWCK4.FOR b/dwuck4/BDWCK4.FOR index 92978a2..64592c2 100644 --- a/dwuck4/BDWCK4.FOR +++ b/dwuck4/BDWCK4.FOR @@ -269,48 +269,56 @@ c*********************************************************************** 5 ,(DTEMP(1201),GP),(DTEMP(1601),S ),(DTEMP(2001),C ) DATA ETA3/10.E+00/ C + IWORD=0 - JT=NS(1)+NS(2) - NP=LPL2*JT + JT=NS(1)+NS(2) ! NS(1) is number of m-state in incoming channel, similar for NS(2), for (d,p), JT = 5 + NP=LPL2*JT ! LPLUS = LMAX + 1, LPL2 = 2*LPLUS, NP = 2*(LMAX+1)*JT, for LMAX = 15 (d,p) NP = 160, NP= number of partial wave, real + imag I=0 - DO 30 N=1,2 - DR2(N)=DR(N)**2/12.0 + DO 30 N=1,2 !N = 1 : incoming, 2 : outgoing + DR2(N)=DR(N)**2/12.0 ! this is for the Numerov method R(N)=0.0 - JS=NS(N) - DO 29 ISS=1,JS - I=I+1 - LM(I)=0 + JS=NS(N) ! number of m-state + DO 29 ISS=1,JS ! loop all m-state + I=I+1 + LM(I)=0 ! all LM(I) = 0 29 CONTINUE - 30 CONTINUE - DO 40 IQ=1,NP - F1(IQ)=0.0 - F2(IQ)=0.0 + 30 CONTINUE ! end of loop N + DO 40 IQ=1,NP ! initial distorted wave, have NP points + F1(IQ)=0.0 ! + F2(IQ)=0.0 ! F1 is n-1 of F2 Q1(IQ)=0.0 - Q2(IQ)=0.0 + Q2(IQ)=0.0 ! Q1 is n-1 of Q2 40 CONTINUE C - DO 100 M=1,K - MK=M+M-1 - IX=0 - I=0 - DO 90 N=1,2 + + WRITE(6,*) 'Debug: K=', K, ', NP=', NP + DO 100 M=1,K ! K = ABS(RMAX)/DRF + 1.0E-08 + MK=M+M-1 ! 2*M-1, odd number from 1 to K, odd for real, even for imag + IX=0 ! loop from 1 to 128, step 32 = 2*LPLUS, why? + I=0 ! loop from 1 to 5, total m-state in incoming and outgoing channel? + + DO 90 N=1,2 ! looping incoming and outgoing channel R(N)=R(N)+DR(N) - DRR2(N)=DR2(N)/R(N)**2 - Q(1)=1.0+DR2(N)*U(MK ,N) - Q(2)= DR2(N)*U(MK+1,N) - LTEMP=2.0*FK(N)*R(N)+ETA3 - LTEMP=MIN0(LTEMP,LPLUS) - FI=-FS(N) - JS=NS(N) - SFACT=FS(N)**2+FS(N) - DO 89 ISS=1,JS - I=I+1 - FL=0.0 - DO 80 LL=1,LPLUS - FJ=FL+FI - IX1=IX+LL+LL-1 - FLFACT=FL**2+FL - FACT=DR2(N)*(FJ**2+FJ-FLFACT-SFACT)*0.5 + DRR2(N)=DR2(N)/R(N)**2 ! for L(L+1)/r^2 term in the potential + Q(1)=1.0+DR2(N)*U(MK ,N) ! seems to be the Numerov k_n + Q(2)= DR2(N)*U(MK+1,N) + LTEMP=2.0*FK(N)*R(N)+ETA3 ! ETA3 = 10, + LTEMP=MIN0(LTEMP,LPLUS) ! set the maximum acceptable L + + FI=-FS(N) ! m-state of S of channle-N, N=1 for incoming, =2 for outgoing + JS=NS(N) ! number of m-state of S + SFACT=FS(N)**2+FS(N) ! s * (s+1) + + DO 89 ISS=1,JS ! loop the m-state + I=I+1 ! I is the id of m-state + FL=0.0 ! FL runs from 0 to LMAX + + DO 80 LL=1,LPLUS ! loop all L, fortan start index is 1, so need to run from 1 to LMAX + 1 + FJ=FL+FI ! J = L + S, looping possible J-state + IX1=IX+LL+LL-1 ! loop from 1 to 159 odd, odd for real? even for imag? + FLFACT=FL**2+FL + + FACT=DR2(N)*(FJ**2+FJ-FLFACT-SFACT)*0.5 ! for L(L+1)/r^2 Q(3 )=Q(1)+FACT*V(MK ,N)-DRR2(N)*FLFACT Q(4 )=Q(2)+FACT*V(MK+1,N) IF(LL.LE.LM(I)) GO TO 70 @@ -318,10 +326,12 @@ C LM(I)=LM(I)+1 IF(FJ-ABS(FL-FS(N)).LT.0.0) GO TO 72 c calculate approximate starting value + f2(ix1 )=1.0 do 50 ii=1,ll f2(ix1 )=f2(ix1 )*(fk(n)*r(n))/float(2*ii-1) 50 continue + F2(IX1+1)=0.0 Q2(IX1 )=Q(3)*f2(ix1 ) Q2(IX1+1)=Q(4)*f2(ix1 ) @@ -345,6 +355,12 @@ c Q1(IX1+1)=Q2(IX1+1) Q2(IX1 )=CTEMP(1) Q2(IX1+1)=CTEMP(2) + + IF(N.EQ.1 .AND. FL.EQ.1 .AND. FJ.EQ.1) THEN + WRITE(6,'(A, F7.3, F10.6, F10.6, F10.6, F10.6)') + 1'Debug:',R(N),Q1(IX1),Q1(IX1+1),Q2(IX1), Q2(IX1+1) + ENDIF + 72 CONTINUE FL=FL+1.0 80 CONTINUE @@ -357,8 +373,13 @@ C WRITE RADIAL WAVE FUNCTIONS ON TAPE 4 C WRITE(4)(F2(J),J=1,NP) 100 CONTINUE + +C ================= end of loop +C + LX=1 drrc = 0.1 + DO 120 N=1,2 R2=FK(N)*R(N) R1=R2-DR(N)*FK(N)