Remove pre-Ewald lattice sum related "split-Bessel" functions
[qpms.git] / amos / zunik.f
blob7f297c3dbec0ab70259fe16099202ebf36986981
1 SUBROUTINE ZUNIK(ZRR, ZRI, FNU, IKFLG, IPMTR, TOL, INIT, PHIR,
2 * PHII, ZETA1R, ZETA1I, ZETA2R, ZETA2I, SUMR, SUMI, CWRKR, CWRKI)
3 C***BEGIN PROLOGUE ZUNIK
4 C***REFER TO ZBESI,ZBESK
6 C ZUNIK COMPUTES PARAMETERS FOR THE UNIFORM ASYMPTOTIC
7 C EXPANSIONS OF THE I AND K FUNCTIONS ON IKFLG= 1 OR 2
8 C RESPECTIVELY BY
10 C W(FNU,ZR) = PHI*EXP(ZETA)*SUM
12 C WHERE ZETA=-ZETA1 + ZETA2 OR
13 C ZETA1 - ZETA2
15 C THE FIRST CALL MUST HAVE INIT=0. SUBSEQUENT CALLS WITH THE
16 C SAME ZR AND FNU WILL RETURN THE I OR K FUNCTION ON IKFLG=
17 C 1 OR 2 WITH NO CHANGE IN INIT. CWRK IS A COMPLEX WORK
18 C ARRAY. IPMTR=0 COMPUTES ALL PARAMETERS. IPMTR=1 COMPUTES PHI,
19 C ZETA1,ZETA2.
21 C***ROUTINES CALLED ZDIV,AZLOG,AZSQRT,D1MACH
22 C***END PROLOGUE ZUNIK
23 C COMPLEX CFN,CON,CONE,CRFN,CWRK,CZERO,PHI,S,SR,SUM,T,T2,ZETA1,
24 C *ZETA2,ZN,ZR
25 DOUBLE PRECISION AC, C, CON, CONEI, CONER, CRFNI, CRFNR, CWRKI,
26 * CWRKR, FNU, PHII, PHIR, RFN, SI, SR, SRI, SRR, STI, STR, SUMI,
27 * SUMR, TEST, TI, TOL, TR, T2I, T2R, ZEROI, ZEROR, ZETA1I, ZETA1R,
28 * ZETA2I, ZETA2R, ZNI, ZNR, ZRI, ZRR, D1MACH
29 INTEGER I, IDUM, IKFLG, INIT, IPMTR, J, K, L
30 DIMENSION C(120), CWRKR(16), CWRKI(16), CON(2)
31 DATA ZEROR,ZEROI,CONER,CONEI / 0.0D0, 0.0D0, 1.0D0, 0.0D0 /
32 DATA CON(1), CON(2) /
33 1 3.98942280401432678D-01, 1.25331413731550025D+00 /
34 DATA C(1), C(2), C(3), C(4), C(5), C(6), C(7), C(8), C(9), C(10),
35 1 C(11), C(12), C(13), C(14), C(15), C(16), C(17), C(18),
36 2 C(19), C(20), C(21), C(22), C(23), C(24)/
37 3 1.00000000000000000D+00, -2.08333333333333333D-01,
38 4 1.25000000000000000D-01, 3.34201388888888889D-01,
39 5 -4.01041666666666667D-01, 7.03125000000000000D-02,
40 6 -1.02581259645061728D+00, 1.84646267361111111D+00,
41 7 -8.91210937500000000D-01, 7.32421875000000000D-02,
42 8 4.66958442342624743D+00, -1.12070026162229938D+01,
43 9 8.78912353515625000D+00, -2.36408691406250000D+00,
44 A 1.12152099609375000D-01, -2.82120725582002449D+01,
45 B 8.46362176746007346D+01, -9.18182415432400174D+01,
46 C 4.25349987453884549D+01, -7.36879435947963170D+00,
47 D 2.27108001708984375D-01, 2.12570130039217123D+02,
48 E -7.65252468141181642D+02, 1.05999045252799988D+03/
49 DATA C(25), C(26), C(27), C(28), C(29), C(30), C(31), C(32),
50 1 C(33), C(34), C(35), C(36), C(37), C(38), C(39), C(40),
51 2 C(41), C(42), C(43), C(44), C(45), C(46), C(47), C(48)/
52 3 -6.99579627376132541D+02, 2.18190511744211590D+02,
53 4 -2.64914304869515555D+01, 5.72501420974731445D-01,
54 5 -1.91945766231840700D+03, 8.06172218173730938D+03,
55 6 -1.35865500064341374D+04, 1.16553933368645332D+04,
56 7 -5.30564697861340311D+03, 1.20090291321635246D+03,
57 8 -1.08090919788394656D+02, 1.72772750258445740D+00,
58 9 2.02042913309661486D+04, -9.69805983886375135D+04,
59 A 1.92547001232531532D+05, -2.03400177280415534D+05,
60 B 1.22200464983017460D+05, -4.11926549688975513D+04,
61 C 7.10951430248936372D+03, -4.93915304773088012D+02,
62 D 6.07404200127348304D+00, -2.42919187900551333D+05,
63 E 1.31176361466297720D+06, -2.99801591853810675D+06/
64 DATA C(49), C(50), C(51), C(52), C(53), C(54), C(55), C(56),
65 1 C(57), C(58), C(59), C(60), C(61), C(62), C(63), C(64),
66 2 C(65), C(66), C(67), C(68), C(69), C(70), C(71), C(72)/
67 3 3.76327129765640400D+06, -2.81356322658653411D+06,
68 4 1.26836527332162478D+06, -3.31645172484563578D+05,
69 5 4.52187689813627263D+04, -2.49983048181120962D+03,
70 6 2.43805296995560639D+01, 3.28446985307203782D+06,
71 7 -1.97068191184322269D+07, 5.09526024926646422D+07,
72 8 -7.41051482115326577D+07, 6.63445122747290267D+07,
73 9 -3.75671766607633513D+07, 1.32887671664218183D+07,
74 A -2.78561812808645469D+06, 3.08186404612662398D+05,
75 B -1.38860897537170405D+04, 1.10017140269246738D+02,
76 C -4.93292536645099620D+07, 3.25573074185765749D+08,
77 D -9.39462359681578403D+08, 1.55359689957058006D+09,
78 E -1.62108055210833708D+09, 1.10684281682301447D+09/
79 DATA C(73), C(74), C(75), C(76), C(77), C(78), C(79), C(80),
80 1 C(81), C(82), C(83), C(84), C(85), C(86), C(87), C(88),
81 2 C(89), C(90), C(91), C(92), C(93), C(94), C(95), C(96)/
82 3 -4.95889784275030309D+08, 1.42062907797533095D+08,
83 4 -2.44740627257387285D+07, 2.24376817792244943D+06,
84 5 -8.40054336030240853D+04, 5.51335896122020586D+02,
85 6 8.14789096118312115D+08, -5.86648149205184723D+09,
86 7 1.86882075092958249D+10, -3.46320433881587779D+10,
87 8 4.12801855797539740D+10, -3.30265997498007231D+10,
88 9 1.79542137311556001D+10, -6.56329379261928433D+09,
89 A 1.55927986487925751D+09, -2.25105661889415278D+08,
90 B 1.73951075539781645D+07, -5.49842327572288687D+05,
91 C 3.03809051092238427D+03, -1.46792612476956167D+10,
92 D 1.14498237732025810D+11, -3.99096175224466498D+11,
93 E 8.19218669548577329D+11, -1.09837515608122331D+12/
94 DATA C(97), C(98), C(99), C(100), C(101), C(102), C(103), C(104),
95 1 C(105), C(106), C(107), C(108), C(109), C(110), C(111),
96 2 C(112), C(113), C(114), C(115), C(116), C(117), C(118)/
97 3 1.00815810686538209D+12, -6.45364869245376503D+11,
98 4 2.87900649906150589D+11, -8.78670721780232657D+10,
99 5 1.76347306068349694D+10, -2.16716498322379509D+09,
100 6 1.43157876718888981D+08, -3.87183344257261262D+06,
101 7 1.82577554742931747D+04, 2.86464035717679043D+11,
102 8 -2.40629790002850396D+12, 9.10934118523989896D+12,
103 9 -2.05168994109344374D+13, 3.05651255199353206D+13,
104 A -3.16670885847851584D+13, 2.33483640445818409D+13,
105 B -1.23204913055982872D+13, 4.61272578084913197D+12,
106 C -1.19655288019618160D+12, 2.05914503232410016D+11,
107 D -2.18229277575292237D+10, 1.24700929351271032D+09/
108 DATA C(119), C(120)/
109 1 -2.91883881222208134D+07, 1.18838426256783253D+05/
111 IF (INIT.NE.0) GO TO 40
112 C-----------------------------------------------------------------------
113 C INITIALIZE ALL VARIABLES
114 C-----------------------------------------------------------------------
115 RFN = 1.0D0/FNU
116 C-----------------------------------------------------------------------
117 C OVERFLOW TEST (ZR/FNU TOO SMALL)
118 C-----------------------------------------------------------------------
119 TEST = D1MACH(1)*1.0D+3
120 AC = FNU*TEST
121 IF (DABS(ZRR).GT.AC .OR. DABS(ZRI).GT.AC) GO TO 15
122 ZETA1R = 2.0D0*DABS(DLOG(TEST))+FNU
123 ZETA1I = 0.0D0
124 ZETA2R = FNU
125 ZETA2I = 0.0D0
126 PHIR = 1.0D0
127 PHII = 0.0D0
128 RETURN
129 15 CONTINUE
130 TR = ZRR*RFN
131 TI = ZRI*RFN
132 SR = CONER + (TR*TR-TI*TI)
133 SI = CONEI + (TR*TI+TI*TR)
134 CALL AZSQRT(SR, SI, SRR, SRI)
135 STR = CONER + SRR
136 STI = CONEI + SRI
137 CALL ZDIV(STR, STI, TR, TI, ZNR, ZNI)
138 CALL AZLOG(ZNR, ZNI, STR, STI, IDUM)
139 ZETA1R = FNU*STR
140 ZETA1I = FNU*STI
141 ZETA2R = FNU*SRR
142 ZETA2I = FNU*SRI
143 CALL ZDIV(CONER, CONEI, SRR, SRI, TR, TI)
144 SRR = TR*RFN
145 SRI = TI*RFN
146 CALL AZSQRT(SRR, SRI, CWRKR(16), CWRKI(16))
147 PHIR = CWRKR(16)*CON(IKFLG)
148 PHII = CWRKI(16)*CON(IKFLG)
149 IF (IPMTR.NE.0) RETURN
150 CALL ZDIV(CONER, CONEI, SR, SI, T2R, T2I)
151 CWRKR(1) = CONER
152 CWRKI(1) = CONEI
153 CRFNR = CONER
154 CRFNI = CONEI
155 AC = 1.0D0
156 L = 1
157 DO 20 K=2,15
158 SR = ZEROR
159 SI = ZEROI
160 DO 10 J=1,K
161 L = L + 1
162 STR = SR*T2R - SI*T2I + C(L)
163 SI = SR*T2I + SI*T2R
164 SR = STR
165 10 CONTINUE
166 STR = CRFNR*SRR - CRFNI*SRI
167 CRFNI = CRFNR*SRI + CRFNI*SRR
168 CRFNR = STR
169 CWRKR(K) = CRFNR*SR - CRFNI*SI
170 CWRKI(K) = CRFNR*SI + CRFNI*SR
171 AC = AC*RFN
172 TEST = DABS(CWRKR(K)) + DABS(CWRKI(K))
173 IF (AC.LT.TOL .AND. TEST.LT.TOL) GO TO 30
174 20 CONTINUE
175 K = 15
176 30 CONTINUE
177 INIT = K
178 40 CONTINUE
179 IF (IKFLG.EQ.2) GO TO 60
180 C-----------------------------------------------------------------------
181 C COMPUTE SUM FOR THE I FUNCTION
182 C-----------------------------------------------------------------------
183 SR = ZEROR
184 SI = ZEROI
185 DO 50 I=1,INIT
186 SR = SR + CWRKR(I)
187 SI = SI + CWRKI(I)
188 50 CONTINUE
189 SUMR = SR
190 SUMI = SI
191 PHIR = CWRKR(16)*CON(1)
192 PHII = CWRKI(16)*CON(1)
193 RETURN
194 60 CONTINUE
195 C-----------------------------------------------------------------------
196 C COMPUTE SUM FOR THE K FUNCTION
197 C-----------------------------------------------------------------------
198 SR = ZEROR
199 SI = ZEROI
200 TR = CONER
201 DO 70 I=1,INIT
202 SR = SR + TR*CWRKR(I)
203 SI = SI + TR*CWRKI(I)
204 TR = -TR
205 70 CONTINUE
206 SUMR = SR
207 SUMI = SI
208 PHIR = CWRKR(16)*CON(2)
209 PHII = CWRKI(16)*CON(2)
210 RETURN