Ewald 1D in 3D: jdu spát
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1 SUBROUTINE ZRATI(ZR, ZI, FNU, N, CYR, CYI, TOL)
2 C***BEGIN PROLOGUE ZRATI
3 C***REFER TO ZBESI,ZBESK,ZBESH
5 C ZRATI COMPUTES RATIOS OF I BESSEL FUNCTIONS BY BACKWARD
6 C RECURRENCE. THE STARTING INDEX IS DETERMINED BY FORWARD
7 C RECURRENCE AS DESCRIBED IN J. RES. OF NAT. BUR. OF STANDARDS-B,
8 C MATHEMATICAL SCIENCES, VOL 77B, P111-114, SEPTEMBER, 1973,
9 C BESSEL FUNCTIONS I AND J OF COMPLEX ARGUMENT AND INTEGER ORDER,
10 C BY D. J. SOOKNE.
12 C***ROUTINES CALLED AZABS,ZDIV
13 C***END PROLOGUE ZRATI
14 C COMPLEX Z,CY(1),CONE,CZERO,P1,P2,T1,RZ,PT,CDFNU
15 DOUBLE PRECISION AK, AMAGZ, AP1, AP2, ARG, AZ, CDFNUI, CDFNUR,
16 * CONEI, CONER, CYI, CYR, CZEROI, CZEROR, DFNU, FDNU, FLAM, FNU,
17 * FNUP, PTI, PTR, P1I, P1R, P2I, P2R, RAK, RAP1, RHO, RT2, RZI,
18 * RZR, TEST, TEST1, TOL, TTI, TTR, T1I, T1R, ZI, ZR, AZABS
19 INTEGER I, ID, IDNU, INU, ITIME, K, KK, MAGZ, N
20 DIMENSION CYR(N), CYI(N)
21 DATA CZEROR,CZEROI,CONER,CONEI,RT2/
22 1 0.0D0, 0.0D0, 1.0D0, 0.0D0, 1.41421356237309505D0 /
23 AZ = AZABS(ZR,ZI)
24 INU = INT(SNGL(FNU))
25 IDNU = INU + N - 1
26 MAGZ = INT(SNGL(AZ))
27 AMAGZ = DBLE(FLOAT(MAGZ+1))
28 FDNU = DBLE(FLOAT(IDNU))
29 FNUP = DMAX1(AMAGZ,FDNU)
30 ID = IDNU - MAGZ - 1
31 ITIME = 1
32 K = 1
33 PTR = 1.0D0/AZ
34 RZR = PTR*(ZR+ZR)*PTR
35 RZI = -PTR*(ZI+ZI)*PTR
36 T1R = RZR*FNUP
37 T1I = RZI*FNUP
38 P2R = -T1R
39 P2I = -T1I
40 P1R = CONER
41 P1I = CONEI
42 T1R = T1R + RZR
43 T1I = T1I + RZI
44 IF (ID.GT.0) ID = 0
45 AP2 = AZABS(P2R,P2I)
46 AP1 = AZABS(P1R,P1I)
47 C-----------------------------------------------------------------------
48 C THE OVERFLOW TEST ON K(FNU+I-1,Z) BEFORE THE CALL TO CBKNU
49 C GUARANTEES THAT P2 IS ON SCALE. SCALE TEST1 AND ALL SUBSEQUENT
50 C P2 VALUES BY AP1 TO ENSURE THAT AN OVERFLOW DOES NOT OCCUR
51 C PREMATURELY.
52 C-----------------------------------------------------------------------
53 ARG = (AP2+AP2)/(AP1*TOL)
54 TEST1 = DSQRT(ARG)
55 TEST = TEST1
56 RAP1 = 1.0D0/AP1
57 P1R = P1R*RAP1
58 P1I = P1I*RAP1
59 P2R = P2R*RAP1
60 P2I = P2I*RAP1
61 AP2 = AP2*RAP1
62 10 CONTINUE
63 K = K + 1
64 AP1 = AP2
65 PTR = P2R
66 PTI = P2I
67 P2R = P1R - (T1R*PTR-T1I*PTI)
68 P2I = P1I - (T1R*PTI+T1I*PTR)
69 P1R = PTR
70 P1I = PTI
71 T1R = T1R + RZR
72 T1I = T1I + RZI
73 AP2 = AZABS(P2R,P2I)
74 IF (AP1.LE.TEST) GO TO 10
75 IF (ITIME.EQ.2) GO TO 20
76 AK = AZABS(T1R,T1I)*0.5D0
77 FLAM = AK + DSQRT(AK*AK-1.0D0)
78 RHO = DMIN1(AP2/AP1,FLAM)
79 TEST = TEST1*DSQRT(RHO/(RHO*RHO-1.0D0))
80 ITIME = 2
81 GO TO 10
82 20 CONTINUE
83 KK = K + 1 - ID
84 AK = DBLE(FLOAT(KK))
85 T1R = AK
86 T1I = CZEROI
87 DFNU = FNU + DBLE(FLOAT(N-1))
88 P1R = 1.0D0/AP2
89 P1I = CZEROI
90 P2R = CZEROR
91 P2I = CZEROI
92 DO 30 I=1,KK
93 PTR = P1R
94 PTI = P1I
95 RAP1 = DFNU + T1R
96 TTR = RZR*RAP1
97 TTI = RZI*RAP1
98 P1R = (PTR*TTR-PTI*TTI) + P2R
99 P1I = (PTR*TTI+PTI*TTR) + P2I
100 P2R = PTR
101 P2I = PTI
102 T1R = T1R - CONER
103 30 CONTINUE
104 IF (P1R.NE.CZEROR .OR. P1I.NE.CZEROI) GO TO 40
105 P1R = TOL
106 P1I = TOL
107 40 CONTINUE
108 CALL ZDIV(P2R, P2I, P1R, P1I, CYR(N), CYI(N))
109 IF (N.EQ.1) RETURN
110 K = N - 1
111 AK = DBLE(FLOAT(K))
112 T1R = AK
113 T1I = CZEROI
114 CDFNUR = FNU*RZR
115 CDFNUI = FNU*RZI
116 DO 60 I=2,N
117 PTR = CDFNUR + (T1R*RZR-T1I*RZI) + CYR(K+1)
118 PTI = CDFNUI + (T1R*RZI+T1I*RZR) + CYI(K+1)
119 AK = AZABS(PTR,PTI)
120 IF (AK.NE.CZEROR) GO TO 50
121 PTR = TOL
122 PTI = TOL
123 AK = TOL*RT2
124 50 CONTINUE
125 RAK = CONER/AK
126 CYR(K) = RAK*PTR*RAK
127 CYI(K) = -RAK*PTI*RAK
128 T1R = T1R - CONER
129 K = K - 1
130 60 CONTINUE
131 RETURN