Remove pre-Ewald lattice sum related "split-Bessel" functions
[qpms.git] / amos / zunk1.f
blob5457d0763bec2666546a61ae258b53bd95ff1f5c
1 SUBROUTINE ZUNK1(ZR, ZI, FNU, KODE, MR, N, YR, YI, NZ, TOL, ELIM,
2 * ALIM)
3 C***BEGIN PROLOGUE ZUNK1
4 C***REFER TO ZBESK
6 C ZUNK1 COMPUTES K(FNU,Z) AND ITS ANALYTIC CONTINUATION FROM THE
7 C RIGHT HALF PLANE TO THE LEFT HALF PLANE BY MEANS OF THE
8 C UNIFORM ASYMPTOTIC EXPANSION.
9 C MR INDICATES THE DIRECTION OF ROTATION FOR ANALYTIC CONTINUATION.
10 C NZ=-1 MEANS AN OVERFLOW WILL OCCUR
12 C***ROUTINES CALLED ZKSCL,ZS1S2,ZUCHK,ZUNIK,D1MACH,AZABS
13 C***END PROLOGUE ZUNK1
14 C COMPLEX CFN,CK,CONE,CRSC,CS,CSCL,CSGN,CSPN,CSR,CSS,CWRK,CY,CZERO,
15 C *C1,C2,PHI,PHID,RZ,SUM,SUMD,S1,S2,Y,Z,ZETA1,ZETA1D,ZETA2,ZETA2D,ZR
16 DOUBLE PRECISION ALIM, ANG, APHI, ASC, ASCLE, BRY, CKI, CKR,
17 * CONER, CRSC, CSCL, CSGNI, CSPNI, CSPNR, CSR, CSRR, CSSR,
18 * CWRKI, CWRKR, CYI, CYR, C1I, C1R, C2I, C2M, C2R, ELIM, FMR, FN,
19 * FNF, FNU, PHIDI, PHIDR, PHII, PHIR, PI, RAST, RAZR, RS1, RZI,
20 * RZR, SGN, STI, STR, SUMDI, SUMDR, SUMI, SUMR, S1I, S1R, S2I,
21 * S2R, TOL, YI, YR, ZEROI, ZEROR, ZETA1I, ZETA1R, ZETA2I, ZETA2R,
22 * ZET1DI, ZET1DR, ZET2DI, ZET2DR, ZI, ZR, ZRI, ZRR, D1MACH, AZABS
23 INTEGER I, IB, IFLAG, IFN, IL, INIT, INU, IUF, K, KDFLG, KFLAG,
24 * KK, KODE, MR, N, NW, NZ, INITD, IC, IPARD, J
25 DIMENSION BRY(3), INIT(2), YR(N), YI(N), SUMR(2), SUMI(2),
26 * ZETA1R(2), ZETA1I(2), ZETA2R(2), ZETA2I(2), CYR(2), CYI(2),
27 * CWRKR(16,3), CWRKI(16,3), CSSR(3), CSRR(3), PHIR(2), PHII(2)
28 DATA ZEROR,ZEROI,CONER / 0.0D0, 0.0D0, 1.0D0 /
29 DATA PI / 3.14159265358979324D0 /
31 KDFLG = 1
32 NZ = 0
33 C-----------------------------------------------------------------------
34 C EXP(-ALIM)=EXP(-ELIM)/TOL=APPROX. ONE PRECISION GREATER THAN
35 C THE UNDERFLOW LIMIT
36 C-----------------------------------------------------------------------
37 CSCL = 1.0D0/TOL
38 CRSC = TOL
39 CSSR(1) = CSCL
40 CSSR(2) = CONER
41 CSSR(3) = CRSC
42 CSRR(1) = CRSC
43 CSRR(2) = CONER
44 CSRR(3) = CSCL
45 BRY(1) = 1.0D+3*D1MACH(1)/TOL
46 BRY(2) = 1.0D0/BRY(1)
47 BRY(3) = D1MACH(2)
48 ZRR = ZR
49 ZRI = ZI
50 IF (ZR.GE.0.0D0) GO TO 10
51 ZRR = -ZR
52 ZRI = -ZI
53 10 CONTINUE
54 J = 2
55 DO 70 I=1,N
56 C-----------------------------------------------------------------------
57 C J FLIP FLOPS BETWEEN 1 AND 2 IN J = 3 - J
58 C-----------------------------------------------------------------------
59 J = 3 - J
60 FN = FNU + DBLE(FLOAT(I-1))
61 INIT(J) = 0
62 CALL ZUNIK(ZRR, ZRI, FN, 2, 0, TOL, INIT(J), PHIR(J), PHII(J),
63 * ZETA1R(J), ZETA1I(J), ZETA2R(J), ZETA2I(J), SUMR(J), SUMI(J),
64 * CWRKR(1,J), CWRKI(1,J))
65 IF (KODE.EQ.1) GO TO 20
66 STR = ZRR + ZETA2R(J)
67 STI = ZRI + ZETA2I(J)
68 RAST = FN/AZABS(STR,STI)
69 STR = STR*RAST*RAST
70 STI = -STI*RAST*RAST
71 S1R = ZETA1R(J) - STR
72 S1I = ZETA1I(J) - STI
73 GO TO 30
74 20 CONTINUE
75 S1R = ZETA1R(J) - ZETA2R(J)
76 S1I = ZETA1I(J) - ZETA2I(J)
77 30 CONTINUE
78 RS1 = S1R
79 C-----------------------------------------------------------------------
80 C TEST FOR UNDERFLOW AND OVERFLOW
81 C-----------------------------------------------------------------------
82 IF (DABS(RS1).GT.ELIM) GO TO 60
83 IF (KDFLG.EQ.1) KFLAG = 2
84 IF (DABS(RS1).LT.ALIM) GO TO 40
85 C-----------------------------------------------------------------------
86 C REFINE TEST AND SCALE
87 C-----------------------------------------------------------------------
88 APHI = AZABS(PHIR(J),PHII(J))
89 RS1 = RS1 + DLOG(APHI)
90 IF (DABS(RS1).GT.ELIM) GO TO 60
91 IF (KDFLG.EQ.1) KFLAG = 1
92 IF (RS1.LT.0.0D0) GO TO 40
93 IF (KDFLG.EQ.1) KFLAG = 3
94 40 CONTINUE
95 C-----------------------------------------------------------------------
96 C SCALE S1 TO KEEP INTERMEDIATE ARITHMETIC ON SCALE NEAR
97 C EXPONENT EXTREMES
98 C-----------------------------------------------------------------------
99 S2R = PHIR(J)*SUMR(J) - PHII(J)*SUMI(J)
100 S2I = PHIR(J)*SUMI(J) + PHII(J)*SUMR(J)
101 STR = DEXP(S1R)*CSSR(KFLAG)
102 S1R = STR*DCOS(S1I)
103 S1I = STR*DSIN(S1I)
104 STR = S2R*S1R - S2I*S1I
105 S2I = S1R*S2I + S2R*S1I
106 S2R = STR
107 IF (KFLAG.NE.1) GO TO 50
108 CALL ZUCHK(S2R, S2I, NW, BRY(1), TOL)
109 IF (NW.NE.0) GO TO 60
110 50 CONTINUE
111 CYR(KDFLG) = S2R
112 CYI(KDFLG) = S2I
113 YR(I) = S2R*CSRR(KFLAG)
114 YI(I) = S2I*CSRR(KFLAG)
115 IF (KDFLG.EQ.2) GO TO 75
116 KDFLG = 2
117 GO TO 70
118 60 CONTINUE
119 IF (RS1.GT.0.0D0) GO TO 300
120 C-----------------------------------------------------------------------
121 C FOR ZR.LT.0.0, THE I FUNCTION TO BE ADDED WILL OVERFLOW
122 C-----------------------------------------------------------------------
123 IF (ZR.LT.0.0D0) GO TO 300
124 KDFLG = 1
125 YR(I)=ZEROR
126 YI(I)=ZEROI
127 NZ=NZ+1
128 IF (I.EQ.1) GO TO 70
129 IF ((YR(I-1).EQ.ZEROR).AND.(YI(I-1).EQ.ZEROI)) GO TO 70
130 YR(I-1)=ZEROR
131 YI(I-1)=ZEROI
132 NZ=NZ+1
133 70 CONTINUE
134 I = N
135 75 CONTINUE
136 RAZR = 1.0D0/AZABS(ZRR,ZRI)
137 STR = ZRR*RAZR
138 STI = -ZRI*RAZR
139 RZR = (STR+STR)*RAZR
140 RZI = (STI+STI)*RAZR
141 CKR = FN*RZR
142 CKI = FN*RZI
143 IB = I + 1
144 IF (N.LT.IB) GO TO 160
145 C-----------------------------------------------------------------------
146 C TEST LAST MEMBER FOR UNDERFLOW AND OVERFLOW. SET SEQUENCE TO ZERO
147 C ON UNDERFLOW.
148 C-----------------------------------------------------------------------
149 FN = FNU + DBLE(FLOAT(N-1))
150 IPARD = 1
151 IF (MR.NE.0) IPARD = 0
152 INITD = 0
153 CALL ZUNIK(ZRR, ZRI, FN, 2, IPARD, TOL, INITD, PHIDR, PHIDI,
154 * ZET1DR, ZET1DI, ZET2DR, ZET2DI, SUMDR, SUMDI, CWRKR(1,3),
155 * CWRKI(1,3))
156 IF (KODE.EQ.1) GO TO 80
157 STR = ZRR + ZET2DR
158 STI = ZRI + ZET2DI
159 RAST = FN/AZABS(STR,STI)
160 STR = STR*RAST*RAST
161 STI = -STI*RAST*RAST
162 S1R = ZET1DR - STR
163 S1I = ZET1DI - STI
164 GO TO 90
165 80 CONTINUE
166 S1R = ZET1DR - ZET2DR
167 S1I = ZET1DI - ZET2DI
168 90 CONTINUE
169 RS1 = S1R
170 IF (DABS(RS1).GT.ELIM) GO TO 95
171 IF (DABS(RS1).LT.ALIM) GO TO 100
172 C----------------------------------------------------------------------------
173 C REFINE ESTIMATE AND TEST
174 C-------------------------------------------------------------------------
175 APHI = AZABS(PHIDR,PHIDI)
176 RS1 = RS1+DLOG(APHI)
177 IF (DABS(RS1).LT.ELIM) GO TO 100
178 95 CONTINUE
179 IF (DABS(RS1).GT.0.0D0) GO TO 300
180 C-----------------------------------------------------------------------
181 C FOR ZR.LT.0.0, THE I FUNCTION TO BE ADDED WILL OVERFLOW
182 C-----------------------------------------------------------------------
183 IF (ZR.LT.0.0D0) GO TO 300
184 NZ = N
185 DO 96 I=1,N
186 YR(I) = ZEROR
187 YI(I) = ZEROI
188 96 CONTINUE
189 RETURN
190 C---------------------------------------------------------------------------
191 C FORWARD RECUR FOR REMAINDER OF THE SEQUENCE
192 C----------------------------------------------------------------------------
193 100 CONTINUE
194 S1R = CYR(1)
195 S1I = CYI(1)
196 S2R = CYR(2)
197 S2I = CYI(2)
198 C1R = CSRR(KFLAG)
199 ASCLE = BRY(KFLAG)
200 DO 120 I=IB,N
201 C2R = S2R
202 C2I = S2I
203 S2R = CKR*C2R - CKI*C2I + S1R
204 S2I = CKR*C2I + CKI*C2R + S1I
205 S1R = C2R
206 S1I = C2I
207 CKR = CKR + RZR
208 CKI = CKI + RZI
209 C2R = S2R*C1R
210 C2I = S2I*C1R
211 YR(I) = C2R
212 YI(I) = C2I
213 IF (KFLAG.GE.3) GO TO 120
214 STR = DABS(C2R)
215 STI = DABS(C2I)
216 C2M = DMAX1(STR,STI)
217 IF (C2M.LE.ASCLE) GO TO 120
218 KFLAG = KFLAG + 1
219 ASCLE = BRY(KFLAG)
220 S1R = S1R*C1R
221 S1I = S1I*C1R
222 S2R = C2R
223 S2I = C2I
224 S1R = S1R*CSSR(KFLAG)
225 S1I = S1I*CSSR(KFLAG)
226 S2R = S2R*CSSR(KFLAG)
227 S2I = S2I*CSSR(KFLAG)
228 C1R = CSRR(KFLAG)
229 120 CONTINUE
230 160 CONTINUE
231 IF (MR.EQ.0) RETURN
232 C-----------------------------------------------------------------------
233 C ANALYTIC CONTINUATION FOR RE(Z).LT.0.0D0
234 C-----------------------------------------------------------------------
235 NZ = 0
236 FMR = DBLE(FLOAT(MR))
237 SGN = -DSIGN(PI,FMR)
238 C-----------------------------------------------------------------------
239 C CSPN AND CSGN ARE COEFF OF K AND I FUNCTIONS RESP.
240 C-----------------------------------------------------------------------
241 CSGNI = SGN
242 INU = INT(SNGL(FNU))
243 FNF = FNU - DBLE(FLOAT(INU))
244 IFN = INU + N - 1
245 ANG = FNF*SGN
246 CSPNR = DCOS(ANG)
247 CSPNI = DSIN(ANG)
248 IF (MOD(IFN,2).EQ.0) GO TO 170
249 CSPNR = -CSPNR
250 CSPNI = -CSPNI
251 170 CONTINUE
252 ASC = BRY(1)
253 IUF = 0
254 KK = N
255 KDFLG = 1
256 IB = IB - 1
257 IC = IB - 1
258 DO 270 K=1,N
259 FN = FNU + DBLE(FLOAT(KK-1))
260 C-----------------------------------------------------------------------
261 C LOGIC TO SORT OUT CASES WHOSE PARAMETERS WERE SET FOR THE K
262 C FUNCTION ABOVE
263 C-----------------------------------------------------------------------
265 IF (N.GT.2) GO TO 175
266 172 CONTINUE
267 INITD = INIT(J)
268 PHIDR = PHIR(J)
269 PHIDI = PHII(J)
270 ZET1DR = ZETA1R(J)
271 ZET1DI = ZETA1I(J)
272 ZET2DR = ZETA2R(J)
273 ZET2DI = ZETA2I(J)
274 SUMDR = SUMR(J)
275 SUMDI = SUMI(J)
276 M = J
277 J = 3 - J
278 GO TO 180
279 175 CONTINUE
280 IF ((KK.EQ.N).AND.(IB.LT.N)) GO TO 180
281 IF ((KK.EQ.IB).OR.(KK.EQ.IC)) GO TO 172
282 INITD = 0
283 180 CONTINUE
284 CALL ZUNIK(ZRR, ZRI, FN, 1, 0, TOL, INITD, PHIDR, PHIDI,
285 * ZET1DR, ZET1DI, ZET2DR, ZET2DI, SUMDR, SUMDI,
286 * CWRKR(1,M), CWRKI(1,M))
287 IF (KODE.EQ.1) GO TO 200
288 STR = ZRR + ZET2DR
289 STI = ZRI + ZET2DI
290 RAST = FN/AZABS(STR,STI)
291 STR = STR*RAST*RAST
292 STI = -STI*RAST*RAST
293 S1R = -ZET1DR + STR
294 S1I = -ZET1DI + STI
295 GO TO 210
296 200 CONTINUE
297 S1R = -ZET1DR + ZET2DR
298 S1I = -ZET1DI + ZET2DI
299 210 CONTINUE
300 C-----------------------------------------------------------------------
301 C TEST FOR UNDERFLOW AND OVERFLOW
302 C-----------------------------------------------------------------------
303 RS1 = S1R
304 IF (DABS(RS1).GT.ELIM) GO TO 260
305 IF (KDFLG.EQ.1) IFLAG = 2
306 IF (DABS(RS1).LT.ALIM) GO TO 220
307 C-----------------------------------------------------------------------
308 C REFINE TEST AND SCALE
309 C-----------------------------------------------------------------------
310 APHI = AZABS(PHIDR,PHIDI)
311 RS1 = RS1 + DLOG(APHI)
312 IF (DABS(RS1).GT.ELIM) GO TO 260
313 IF (KDFLG.EQ.1) IFLAG = 1
314 IF (RS1.LT.0.0D0) GO TO 220
315 IF (KDFLG.EQ.1) IFLAG = 3
316 220 CONTINUE
317 STR = PHIDR*SUMDR - PHIDI*SUMDI
318 STI = PHIDR*SUMDI + PHIDI*SUMDR
319 S2R = -CSGNI*STI
320 S2I = CSGNI*STR
321 STR = DEXP(S1R)*CSSR(IFLAG)
322 S1R = STR*DCOS(S1I)
323 S1I = STR*DSIN(S1I)
324 STR = S2R*S1R - S2I*S1I
325 S2I = S2R*S1I + S2I*S1R
326 S2R = STR
327 IF (IFLAG.NE.1) GO TO 230
328 CALL ZUCHK(S2R, S2I, NW, BRY(1), TOL)
329 IF (NW.EQ.0) GO TO 230
330 S2R = ZEROR
331 S2I = ZEROI
332 230 CONTINUE
333 CYR(KDFLG) = S2R
334 CYI(KDFLG) = S2I
335 C2R = S2R
336 C2I = S2I
337 S2R = S2R*CSRR(IFLAG)
338 S2I = S2I*CSRR(IFLAG)
339 C-----------------------------------------------------------------------
340 C ADD I AND K FUNCTIONS, K SEQUENCE IN Y(I), I=1,N
341 C-----------------------------------------------------------------------
342 S1R = YR(KK)
343 S1I = YI(KK)
344 IF (KODE.EQ.1) GO TO 250
345 CALL ZS1S2(ZRR, ZRI, S1R, S1I, S2R, S2I, NW, ASC, ALIM, IUF)
346 NZ = NZ + NW
347 250 CONTINUE
348 YR(KK) = S1R*CSPNR - S1I*CSPNI + S2R
349 YI(KK) = CSPNR*S1I + CSPNI*S1R + S2I
350 KK = KK - 1
351 CSPNR = -CSPNR
352 CSPNI = -CSPNI
353 IF (C2R.NE.0.0D0 .OR. C2I.NE.0.0D0) GO TO 255
354 KDFLG = 1
355 GO TO 270
356 255 CONTINUE
357 IF (KDFLG.EQ.2) GO TO 275
358 KDFLG = 2
359 GO TO 270
360 260 CONTINUE
361 IF (RS1.GT.0.0D0) GO TO 300
362 S2R = ZEROR
363 S2I = ZEROI
364 GO TO 230
365 270 CONTINUE
366 K = N
367 275 CONTINUE
368 IL = N - K
369 IF (IL.EQ.0) RETURN
370 C-----------------------------------------------------------------------
371 C RECUR BACKWARD FOR REMAINDER OF I SEQUENCE AND ADD IN THE
372 C K FUNCTIONS, SCALING THE I SEQUENCE DURING RECURRENCE TO KEEP
373 C INTERMEDIATE ARITHMETIC ON SCALE NEAR EXPONENT EXTREMES.
374 C-----------------------------------------------------------------------
375 S1R = CYR(1)
376 S1I = CYI(1)
377 S2R = CYR(2)
378 S2I = CYI(2)
379 CSR = CSRR(IFLAG)
380 ASCLE = BRY(IFLAG)
381 FN = DBLE(FLOAT(INU+IL))
382 DO 290 I=1,IL
383 C2R = S2R
384 C2I = S2I
385 S2R = S1R + (FN+FNF)*(RZR*C2R-RZI*C2I)
386 S2I = S1I + (FN+FNF)*(RZR*C2I+RZI*C2R)
387 S1R = C2R
388 S1I = C2I
389 FN = FN - 1.0D0
390 C2R = S2R*CSR
391 C2I = S2I*CSR
392 CKR = C2R
393 CKI = C2I
394 C1R = YR(KK)
395 C1I = YI(KK)
396 IF (KODE.EQ.1) GO TO 280
397 CALL ZS1S2(ZRR, ZRI, C1R, C1I, C2R, C2I, NW, ASC, ALIM, IUF)
398 NZ = NZ + NW
399 280 CONTINUE
400 YR(KK) = C1R*CSPNR - C1I*CSPNI + C2R
401 YI(KK) = C1R*CSPNI + C1I*CSPNR + C2I
402 KK = KK - 1
403 CSPNR = -CSPNR
404 CSPNI = -CSPNI
405 IF (IFLAG.GE.3) GO TO 290
406 C2R = DABS(CKR)
407 C2I = DABS(CKI)
408 C2M = DMAX1(C2R,C2I)
409 IF (C2M.LE.ASCLE) GO TO 290
410 IFLAG = IFLAG + 1
411 ASCLE = BRY(IFLAG)
412 S1R = S1R*CSR
413 S1I = S1I*CSR
414 S2R = CKR
415 S2I = CKI
416 S1R = S1R*CSSR(IFLAG)
417 S1I = S1I*CSSR(IFLAG)
418 S2R = S2R*CSSR(IFLAG)
419 S2I = S2I*CSSR(IFLAG)
420 CSR = CSRR(IFLAG)
421 290 CONTINUE
422 RETURN
423 300 CONTINUE
424 NZ = -1
425 RETURN