Ewald 1D in 3D: jdu spát
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1 SUBROUTINE ZBUNI(ZR, ZI, FNU, KODE, N, YR, YI, NZ, NUI, NLAST,
2 * FNUL, TOL, ELIM, ALIM)
3 C***BEGIN PROLOGUE ZBUNI
4 C***REFER TO ZBESI,ZBESK
6 C ZBUNI COMPUTES THE I BESSEL FUNCTION FOR LARGE CABS(Z).GT.
7 C FNUL AND FNU+N-1.LT.FNUL. THE ORDER IS INCREASED FROM
8 C FNU+N-1 GREATER THAN FNUL BY ADDING NUI AND COMPUTING
9 C ACCORDING TO THE UNIFORM ASYMPTOTIC EXPANSION FOR I(FNU,Z)
10 C ON IFORM=1 AND THE EXPANSION FOR J(FNU,Z) ON IFORM=2
12 C***ROUTINES CALLED ZUNI1,ZUNI2,AZABS,D1MACH
13 C***END PROLOGUE ZBUNI
14 C COMPLEX CSCL,CSCR,CY,RZ,ST,S1,S2,Y,Z
15 DOUBLE PRECISION ALIM, AX, AY, CSCLR, CSCRR, CYI, CYR, DFNU,
16 * ELIM, FNU, FNUI, FNUL, GNU, RAZ, RZI, RZR, STI, STR, S1I, S1R,
17 * S2I, S2R, TOL, YI, YR, ZI, ZR, AZABS, ASCLE, BRY, C1R, C1I, C1M,
18 * D1MACH
19 INTEGER I, IFLAG, IFORM, K, KODE, N, NL, NLAST, NUI, NW, NZ
20 DIMENSION YR(N), YI(N), CYR(2), CYI(2), BRY(3)
21 NZ = 0
22 AX = DABS(ZR)*1.7321D0
23 AY = DABS(ZI)
24 IFORM = 1
25 IF (AY.GT.AX) IFORM = 2
26 IF (NUI.EQ.0) GO TO 60
27 FNUI = DBLE(FLOAT(NUI))
28 DFNU = FNU + DBLE(FLOAT(N-1))
29 GNU = DFNU + FNUI
30 IF (IFORM.EQ.2) GO TO 10
31 C-----------------------------------------------------------------------
32 C ASYMPTOTIC EXPANSION FOR I(FNU,Z) FOR LARGE FNU APPLIED IN
33 C -PI/3.LE.ARG(Z).LE.PI/3
34 C-----------------------------------------------------------------------
35 CALL ZUNI1(ZR, ZI, GNU, KODE, 2, CYR, CYI, NW, NLAST, FNUL, TOL,
36 * ELIM, ALIM)
37 GO TO 20
38 10 CONTINUE
39 C-----------------------------------------------------------------------
40 C ASYMPTOTIC EXPANSION FOR J(FNU,Z*EXP(M*HPI)) FOR LARGE FNU
41 C APPLIED IN PI/3.LT.ABS(ARG(Z)).LE.PI/2 WHERE M=+I OR -I
42 C AND HPI=PI/2
43 C-----------------------------------------------------------------------
44 CALL ZUNI2(ZR, ZI, GNU, KODE, 2, CYR, CYI, NW, NLAST, FNUL, TOL,
45 * ELIM, ALIM)
46 20 CONTINUE
47 IF (NW.LT.0) GO TO 50
48 IF (NW.NE.0) GO TO 90
49 STR = AZABS(CYR(1),CYI(1))
50 C----------------------------------------------------------------------
51 C SCALE BACKWARD RECURRENCE, BRY(3) IS DEFINED BUT NEVER USED
52 C----------------------------------------------------------------------
53 BRY(1)=1.0D+3*D1MACH(1)/TOL
54 BRY(2) = 1.0D0/BRY(1)
55 BRY(3) = BRY(2)
56 IFLAG = 2
57 ASCLE = BRY(2)
58 CSCLR = 1.0D0
59 IF (STR.GT.BRY(1)) GO TO 21
60 IFLAG = 1
61 ASCLE = BRY(1)
62 CSCLR = 1.0D0/TOL
63 GO TO 25
64 21 CONTINUE
65 IF (STR.LT.BRY(2)) GO TO 25
66 IFLAG = 3
67 ASCLE=BRY(3)
68 CSCLR = TOL
69 25 CONTINUE
70 CSCRR = 1.0D0/CSCLR
71 S1R = CYR(2)*CSCLR
72 S1I = CYI(2)*CSCLR
73 S2R = CYR(1)*CSCLR
74 S2I = CYI(1)*CSCLR
75 RAZ = 1.0D0/AZABS(ZR,ZI)
76 STR = ZR*RAZ
77 STI = -ZI*RAZ
78 RZR = (STR+STR)*RAZ
79 RZI = (STI+STI)*RAZ
80 DO 30 I=1,NUI
81 STR = S2R
82 STI = S2I
83 S2R = (DFNU+FNUI)*(RZR*STR-RZI*STI) + S1R
84 S2I = (DFNU+FNUI)*(RZR*STI+RZI*STR) + S1I
85 S1R = STR
86 S1I = STI
87 FNUI = FNUI - 1.0D0
88 IF (IFLAG.GE.3) GO TO 30
89 STR = S2R*CSCRR
90 STI = S2I*CSCRR
91 C1R = DABS(STR)
92 C1I = DABS(STI)
93 C1M = DMAX1(C1R,C1I)
94 IF (C1M.LE.ASCLE) GO TO 30
95 IFLAG = IFLAG+1
96 ASCLE = BRY(IFLAG)
97 S1R = S1R*CSCRR
98 S1I = S1I*CSCRR
99 S2R = STR
100 S2I = STI
101 CSCLR = CSCLR*TOL
102 CSCRR = 1.0D0/CSCLR
103 S1R = S1R*CSCLR
104 S1I = S1I*CSCLR
105 S2R = S2R*CSCLR
106 S2I = S2I*CSCLR
107 30 CONTINUE
108 YR(N) = S2R*CSCRR
109 YI(N) = S2I*CSCRR
110 IF (N.EQ.1) RETURN
111 NL = N - 1
112 FNUI = DBLE(FLOAT(NL))
113 K = NL
114 DO 40 I=1,NL
115 STR = S2R
116 STI = S2I
117 S2R = (FNU+FNUI)*(RZR*STR-RZI*STI) + S1R
118 S2I = (FNU+FNUI)*(RZR*STI+RZI*STR) + S1I
119 S1R = STR
120 S1I = STI
121 STR = S2R*CSCRR
122 STI = S2I*CSCRR
123 YR(K) = STR
124 YI(K) = STI
125 FNUI = FNUI - 1.0D0
126 K = K - 1
127 IF (IFLAG.GE.3) GO TO 40
128 C1R = DABS(STR)
129 C1I = DABS(STI)
130 C1M = DMAX1(C1R,C1I)
131 IF (C1M.LE.ASCLE) GO TO 40
132 IFLAG = IFLAG+1
133 ASCLE = BRY(IFLAG)
134 S1R = S1R*CSCRR
135 S1I = S1I*CSCRR
136 S2R = STR
137 S2I = STI
138 CSCLR = CSCLR*TOL
139 CSCRR = 1.0D0/CSCLR
140 S1R = S1R*CSCLR
141 S1I = S1I*CSCLR
142 S2R = S2R*CSCLR
143 S2I = S2I*CSCLR
144 40 CONTINUE
145 RETURN
146 50 CONTINUE
147 NZ = -1
148 IF(NW.EQ.(-2)) NZ=-2
149 RETURN
150 60 CONTINUE
151 IF (IFORM.EQ.2) GO TO 70
152 C-----------------------------------------------------------------------
153 C ASYMPTOTIC EXPANSION FOR I(FNU,Z) FOR LARGE FNU APPLIED IN
154 C -PI/3.LE.ARG(Z).LE.PI/3
155 C-----------------------------------------------------------------------
156 CALL ZUNI1(ZR, ZI, FNU, KODE, N, YR, YI, NW, NLAST, FNUL, TOL,
157 * ELIM, ALIM)
158 GO TO 80
159 70 CONTINUE
160 C-----------------------------------------------------------------------
161 C ASYMPTOTIC EXPANSION FOR J(FNU,Z*EXP(M*HPI)) FOR LARGE FNU
162 C APPLIED IN PI/3.LT.ABS(ARG(Z)).LE.PI/2 WHERE M=+I OR -I
163 C AND HPI=PI/2
164 C-----------------------------------------------------------------------
165 CALL ZUNI2(ZR, ZI, FNU, KODE, N, YR, YI, NW, NLAST, FNUL, TOL,
166 * ELIM, ALIM)
167 80 CONTINUE
168 IF (NW.LT.0) GO TO 50
169 NZ = NW
170 RETURN
171 90 CONTINUE
172 NLAST = N
173 RETURN