Ewald 1D in 3D: jdu spát
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1 SUBROUTINE ZASYI(ZR, ZI, FNU, KODE, N, YR, YI, NZ, RL, TOL, ELIM,
2 * ALIM)
3 C***BEGIN PROLOGUE ZASYI
4 C***REFER TO ZBESI,ZBESK
6 C ZASYI COMPUTES THE I BESSEL FUNCTION FOR REAL(Z).GE.0.0 BY
7 C MEANS OF THE ASYMPTOTIC EXPANSION FOR LARGE CABS(Z) IN THE
8 C REGION CABS(Z).GT.MAX(RL,FNU*FNU/2). NZ=0 IS A NORMAL RETURN.
9 C NZ.LT.0 INDICATES AN OVERFLOW ON KODE=1.
11 C***ROUTINES CALLED D1MACH,AZABS,ZDIV,AZEXP,ZMLT,AZSQRT
12 C***END PROLOGUE ZASYI
13 C COMPLEX AK1,CK,CONE,CS1,CS2,CZ,CZERO,DK,EZ,P1,RZ,S2,Y,Z
14 DOUBLE PRECISION AA, AEZ, AK, AK1I, AK1R, ALIM, ARG, ARM, ATOL,
15 * AZ, BB, BK, CKI, CKR, CONEI, CONER, CS1I, CS1R, CS2I, CS2R, CZI,
16 * CZR, DFNU, DKI, DKR, DNU2, ELIM, EZI, EZR, FDN, FNU, PI, P1I,
17 * P1R, RAZ, RL, RTPI, RTR1, RZI, RZR, S, SGN, SQK, STI, STR, S2I,
18 * S2R, TOL, TZI, TZR, YI, YR, ZEROI, ZEROR, ZI, ZR, D1MACH, AZABS
19 INTEGER I, IB, IL, INU, J, JL, K, KODE, KODED, M, N, NN, NZ
20 DIMENSION YR(N), YI(N)
21 DATA PI, RTPI /3.14159265358979324D0 , 0.159154943091895336D0 /
22 DATA ZEROR,ZEROI,CONER,CONEI / 0.0D0, 0.0D0, 1.0D0, 0.0D0 /
24 NZ = 0
25 AZ = AZABS(ZR,ZI)
26 ARM = 1.0D+3*D1MACH(1)
27 RTR1 = DSQRT(ARM)
28 IL = MIN0(2,N)
29 DFNU = FNU + DBLE(FLOAT(N-IL))
30 C-----------------------------------------------------------------------
31 C OVERFLOW TEST
32 C-----------------------------------------------------------------------
33 RAZ = 1.0D0/AZ
34 STR = ZR*RAZ
35 STI = -ZI*RAZ
36 AK1R = RTPI*STR*RAZ
37 AK1I = RTPI*STI*RAZ
38 CALL AZSQRT(AK1R, AK1I, AK1R, AK1I)
39 CZR = ZR
40 CZI = ZI
41 IF (KODE.NE.2) GO TO 10
42 CZR = ZEROR
43 CZI = ZI
44 10 CONTINUE
45 IF (DABS(CZR).GT.ELIM) GO TO 100
46 DNU2 = DFNU + DFNU
47 KODED = 1
48 IF ((DABS(CZR).GT.ALIM) .AND. (N.GT.2)) GO TO 20
49 KODED = 0
50 CALL AZEXP(CZR, CZI, STR, STI)
51 CALL ZMLT(AK1R, AK1I, STR, STI, AK1R, AK1I)
52 20 CONTINUE
53 FDN = 0.0D0
54 IF (DNU2.GT.RTR1) FDN = DNU2*DNU2
55 EZR = ZR*8.0D0
56 EZI = ZI*8.0D0
57 C-----------------------------------------------------------------------
58 C WHEN Z IS IMAGINARY, THE ERROR TEST MUST BE MADE RELATIVE TO THE
59 C FIRST RECIPROCAL POWER SINCE THIS IS THE LEADING TERM OF THE
60 C EXPANSION FOR THE IMAGINARY PART.
61 C-----------------------------------------------------------------------
62 AEZ = 8.0D0*AZ
63 S = TOL/AEZ
64 JL = INT(SNGL(RL+RL)) + 2
65 P1R = ZEROR
66 P1I = ZEROI
67 IF (ZI.EQ.0.0D0) GO TO 30
68 C-----------------------------------------------------------------------
69 C CALCULATE EXP(PI*(0.5+FNU+N-IL)*I) TO MINIMIZE LOSSES OF
70 C SIGNIFICANCE WHEN FNU OR N IS LARGE
71 C-----------------------------------------------------------------------
72 INU = INT(SNGL(FNU))
73 ARG = (FNU-DBLE(FLOAT(INU)))*PI
74 INU = INU + N - IL
75 AK = -DSIN(ARG)
76 BK = DCOS(ARG)
77 IF (ZI.LT.0.0D0) BK = -BK
78 P1R = AK
79 P1I = BK
80 IF (MOD(INU,2).EQ.0) GO TO 30
81 P1R = -P1R
82 P1I = -P1I
83 30 CONTINUE
84 DO 70 K=1,IL
85 SQK = FDN - 1.0D0
86 ATOL = S*DABS(SQK)
87 SGN = 1.0D0
88 CS1R = CONER
89 CS1I = CONEI
90 CS2R = CONER
91 CS2I = CONEI
92 CKR = CONER
93 CKI = CONEI
94 AK = 0.0D0
95 AA = 1.0D0
96 BB = AEZ
97 DKR = EZR
98 DKI = EZI
99 DO 40 J=1,JL
100 CALL ZDIV(CKR, CKI, DKR, DKI, STR, STI)
101 CKR = STR*SQK
102 CKI = STI*SQK
103 CS2R = CS2R + CKR
104 CS2I = CS2I + CKI
105 SGN = -SGN
106 CS1R = CS1R + CKR*SGN
107 CS1I = CS1I + CKI*SGN
108 DKR = DKR + EZR
109 DKI = DKI + EZI
110 AA = AA*DABS(SQK)/BB
111 BB = BB + AEZ
112 AK = AK + 8.0D0
113 SQK = SQK - AK
114 IF (AA.LE.ATOL) GO TO 50
115 40 CONTINUE
116 GO TO 110
117 50 CONTINUE
118 S2R = CS1R
119 S2I = CS1I
120 IF (ZR+ZR.GE.ELIM) GO TO 60
121 TZR = ZR + ZR
122 TZI = ZI + ZI
123 CALL AZEXP(-TZR, -TZI, STR, STI)
124 CALL ZMLT(STR, STI, P1R, P1I, STR, STI)
125 CALL ZMLT(STR, STI, CS2R, CS2I, STR, STI)
126 S2R = S2R + STR
127 S2I = S2I + STI
128 60 CONTINUE
129 FDN = FDN + 8.0D0*DFNU + 4.0D0
130 P1R = -P1R
131 P1I = -P1I
132 M = N - IL + K
133 YR(M) = S2R*AK1R - S2I*AK1I
134 YI(M) = S2R*AK1I + S2I*AK1R
135 70 CONTINUE
136 IF (N.LE.2) RETURN
137 NN = N
138 K = NN - 2
139 AK = DBLE(FLOAT(K))
140 STR = ZR*RAZ
141 STI = -ZI*RAZ
142 RZR = (STR+STR)*RAZ
143 RZI = (STI+STI)*RAZ
144 IB = 3
145 DO 80 I=IB,NN
146 YR(K) = (AK+FNU)*(RZR*YR(K+1)-RZI*YI(K+1)) + YR(K+2)
147 YI(K) = (AK+FNU)*(RZR*YI(K+1)+RZI*YR(K+1)) + YI(K+2)
148 AK = AK - 1.0D0
149 K = K - 1
150 80 CONTINUE
151 IF (KODED.EQ.0) RETURN
152 CALL AZEXP(CZR, CZI, CKR, CKI)
153 DO 90 I=1,NN
154 STR = YR(I)*CKR - YI(I)*CKI
155 YI(I) = YR(I)*CKI + YI(I)*CKR
156 YR(I) = STR
157 90 CONTINUE
158 RETURN
159 100 CONTINUE
160 NZ = -1
161 RETURN
162 110 CONTINUE
163 NZ=-2
164 RETURN