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add comments in ADWUCK4.FOR and BDWUCK.FOR

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Ryan@Home 2025-02-12 23:34:08 -05:00
parent bd83983e40
commit 4dd9e71ed5
2 changed files with 57 additions and 36 deletions
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4
dwuck4/ADWCK4.FOR
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@ -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

89
dwuck4/BDWCK4.FOR
View File

@ -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)