summaryrefslogtreecommitdiff
path: root/Dragon/src/XELEQN.f
blob: be673752bee0e7b2eb9ee5460e2fb36fb09d0d81 (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
*DECK XELEQN
      SUBROUTINE XELEQN( NDIM, NANGLE, ANGEQN )
*
*-----------------------------------------------------------------------
*
*Purpose:
* Copy generated  angles according to the EQN standard.
*
*Copyright:
* Copyright (C) 1989 Ecole Polytechnique de Montreal
* This library is free software; you can redistribute it and/or
* modify it under the terms of the GNU Lesser General Public
* License as published by the Free Software Foundation; either
* version 2.1 of the License, or (at your option) any later version
*
*Author(s): R. Roy
*
*Parameters: input
* NDIM    number of dimensions (2 or 3).                    
* NANGLE  number of angles.                                 
*
*Parameters: output
* ANGEQN  basis for angles in 2D or 3D.                      
*
*-----------------------------------------------------------------------
*
      IMPLICIT   NONE
*
      INTEGER    NDIM, NANGLE
*
      REAL       SN2 ( 1), SN4 ( 2), SN6 ( 4), SN8 ( 6), SN10( 8),
     >           SN12(11), SN14(14), SN16(17), SNT (63),
     >           ANGEQN( NDIM, NDIM), THETA, DTHETA
      INTEGER    MU2 ( 1), MU4 ( 3), MU6 ( 6), MU8 (10), MU10(15),
     >           MU12(21), MU14(28), MU16(36), MUT(120),
     >           ET2 ( 1), ET4 ( 3), ET6 ( 6), ET8 (10), ET10(15),
     >           ET12(21), ET14(28), ET16(36), ETT(120),
     >           XH2 ( 1), XH4 ( 3), XH6 ( 6), XH8 (10), XH10(15),
     >           XH12(21), XH14(28), XH16(36), XHT(120),
     >           INSN( 9), JNMU( 9)
      EQUIVALENCE (SNT( 1), SN2), (SNT( 2), SN4), (SNT( 4), SN6),
     >            (SNT( 8), SN8), (SNT(14),SN10), (SNT(22),SN12),
     >            (SNT(33),SN14), (SNT(47),SN16)
      EQUIVALENCE (MUT( 1), MU2), (MUT( 2), MU4), (MUT( 5), MU6),
     >            (MUT(11), MU8), (MUT(21),MU10), (MUT(36),MU12),
     >            (MUT(57),MU14), (MUT(85),MU16)
      EQUIVALENCE (ETT( 1), ET2), (ETT( 2), ET4), (ETT( 5), ET6),
     >            (ETT(11), ET8), (ETT(21),ET10), (ETT(36),ET12),
     >            (ETT(57),ET14), (ETT(85),ET16)
      EQUIVALENCE (XHT( 1), XH2), (XHT( 2), XH4), (XHT( 5), XH6),
     >            (XHT(11), XH8), (XHT(21),XH10), (XHT(36),XH12),
     >            (XHT(57),XH14), (XHT(85),XH16)
      INTEGER     NANG, NO2LIM, INDEL, NO2, ICUR, IPOS, IEND
      REAL        XPOS, YPOS, ZPOS, X, Y, Z, SUPX, SUPY, SUPZ,
     >            OOSUPX, OOSUPY, OOSUPZ, XOSUPX, YOSUPY, ZOSUPZ
      REAL        PI
      PARAMETER ( PI = 3.1415926535 )
      SAVE
*
      DATA  NANG,  NO2LIM / -1,  8  /
      DATA  INSN/  0,  1,  3,  7, 13, 21, 32, 46, 63/
      DATA  JNMU/  0,  1,  4, 10, 20, 35, 56, 84,120/
*
      DATA  SN2 /  .577350269/
      DATA  SN4 /  .350021174,  .868890300/
      DATA  SN6 /  .2561429  ,  .9320846  ,
     >             .2663443  ,  .6815646  /
      DATA  SN8 /  .1971380  ,  .9603506  ,
     >             .2133981  ,  .5512958  ,  .8065570  ,
     >             .5773503  /
      DATA  SN10/  .1631408  ,  .9730212  ,
     >             .1755273  ,  .6961286  ,
     >                          .4567576  ,  .8721024  ,
     >             .4897749  ,  .7212773  /
      DATA  SN12/  .1370611  ,  .9810344  ,
     >             .1497456  ,  .3911744  ,  .9080522  ,
     >                          .6040252  ,  .7827706  ,
     >             .4213515  ,  .8030727  ,
     >             .4249785  ,  .6400755  /
      DATA  SN14/  .1196230  ,  .9855865  ,
     >             .1301510  ,  .3399238  ,  .9314035  ,
     >                          .5326134  ,  .8362916  ,
     >                          .7010923  ,
     >             .3700559  ,  .8521252  ,
     >             .3736108  ,  .5691823  ,  .7324250  ,
     >             .577350269/
      DATA  SN16/  .1050159  ,  .9889102  ,
     >             .1152880  ,  .3016701  ,  .9464163  ,
     >                          .4743525  ,  .8727534  ,
     >                          .6327389  ,  .7657351  ,
     >             .3284315  ,  .8855877  ,
     >             .3332906  ,  .5107319  ,  .7925089  ,
     >                          .6666774  ,
     >             .5215431  ,  .6752671  /
*
      DATA  MU2 /  1/
      DATA  MU4 /  1,  1,  2/
      DATA  MU6 /  1,  3,  1,  4,  4,  2/
      DATA  MU8 /  1,  3,  3,  1,  4,  6,  4,  5,  5,  2/
      DATA  MU10/  1,  3,  3,  3,  1,  5,  7,  7,  5,  4,
     >             8,  4,  6,  6,  2/
      DATA  MU12/  1,  3,  3,  3,  3,  1,  4,  8, 10,  8,
     >             4,  6, 11, 11,  6,  7,  9,  7,  5,  5,
     >             2/
      DATA  MU14/  1,  3,  3,  3,  3,  3,  1,  4,  9, 11,
     >            11,  9,  4,  6, 12, 14, 12,  6,  8, 13,
     >            13,  8,  7, 10,  7,  5,  5,  2/
      DATA  MU16/  1,  3,  3,  3,  3,  3,  3,  1,  4, 10,
     >            12, 12, 12, 10,  4,  6, 13, 16, 16, 13,
     >             6,  8, 15, 17, 15,  8,  9, 14, 14,  9,
     >             7, 11,  7,  5,  5,  2/
*
      DATA  ET2 /  1/
      DATA  ET4 /  1,  2,  1/
      DATA  ET6 /  1,  4,  2,  3,  4,  1/
      DATA  ET8 /  1,  4,  5,  2,  3,  6,  5,  3,  4,  1/
      DATA  ET10/  1,  5,  4,  6,  2,  3,  7,  8,  6,  3,
     >             7,  4,  3,  5,  1/
      DATA  ET12/  1,  4,  6,  7,  5,  2,  3,  8, 11,  9,
     >             5,  3, 10, 11,  7,  3,  8,  6,  3,  4,
     >             1/
      DATA  ET14/  1,  4,  6,  8,  7,  5,  2,  3,  9, 12,
     >            13, 10,  5,  3, 11, 14, 13,  7,  3, 11,
     >            12,  8,  3,  9,  6,  3,  4,  1/
      DATA  ET16/  1,  4,  6,  8,  9,  7,  5,  2,  3, 10,
     >            13, 15, 14, 11,  5,  3, 12, 16, 17, 14,
     >             7,  3, 12, 16, 15,  9,  3, 12, 13,  8,
     >             3, 10,  6,  3,  4,  1/
*
      DATA  XH2 /  1/
      DATA  XH4 /  2,  1,  1/
      DATA  XH6 /  2,  4,  1,  4,  3,  1/
      DATA  XH8 /  2,  5,  4,  1,  5,  6,  3,  4,  3,  1/
      DATA  XH10/  2,  6,  4,  5,  1,  6,  8,  7,  3,  4,
     >             7,  3,  5,  3,  1/
      DATA  XH12/  2,  5,  7,  6,  4,  1,  5,  9, 11,  8,
     >             3,  7, 11, 10,  3,  6,  8,  3,  4,  3,
     >             1/
      DATA  XH14/  2,  5,  7,  8,  6,  4,  1,  5, 10, 13,
     >            12,  9,  3,  7, 13, 14, 11,  3,  8, 12,
     >            11,  3,  6,  9,  3,  4,  3,  1/
      DATA  XH16/  2,  5,  7,  9,  8,  6,  4,  1,  5, 11,
     >            14, 15, 13, 10,  3,  7, 14, 17, 16, 12,
     >             3,  9, 15, 16, 12,  3,  8, 13, 12,  3,
     >             6, 10,  3,  4,  3,  1/
*
      IF( NDIM.EQ.3 )THEN
         IF( NANGLE.NE.NANG )THEN
            NANG  = NANGLE
            INDEL = 0
            NO2   = NANGLE/2
            IF( NO2.EQ.0 )RETURN
            IF( NO2.LT.1 .OR. NO2.GT.NO2LIM )
     >         CALL XABORT('XELEQN: TOO MANY ANGLES ')
            IPOS  = INSN( NO2 )
            ICUR  = JNMU( NO2 )
            IEND  = JNMU( NO2 + 1)
         ENDIF
         INDEL = INDEL + 1
         IF    ( MOD(INDEL, 3).EQ.1 )THEN
            IF    ( MOD(INDEL, 4).EQ.1 )THEN
               ICUR  = ICUR + 1
               IF( ICUR.GT.IEND )
     >            CALL XABORT('XELEQN: NO MORE ANGLES ')
               XPOS  = SNT( MUT(ICUR) + IPOS )
               YPOS  = SNT( ETT(ICUR) + IPOS )
               ZPOS  = SNT( XHT(ICUR) + IPOS )
               X     = XPOS
               Y     = YPOS
               Z     = ZPOS
               SUPX  = SQRT( 1.0 - X * X )
               SUPY  = SQRT( 1.0 - Y * Y )
               SUPZ  = SQRT( 1.0 - Z * Z )
               OOSUPX= 1.0 / SUPX
               OOSUPY= 1.0 / SUPY
               OOSUPZ= 1.0 / SUPZ
            ELSEIF( MOD(INDEL, 4).EQ.2 )THEN
               X     = -XPOS
               Y     =  YPOS
            ELSEIF( MOD(INDEL, 4).EQ.3 )THEN
               X     =  XPOS
               Y     = -YPOS
            ELSE
               X     = -XPOS
               Y     = -YPOS
            ENDIF
            XOSUPX=  X  / SUPX
            YOSUPY=  Y  / SUPY
            ZOSUPZ=  Z  / SUPZ
*
*           SOLID ANGLE DIRECTION
            ANGEQN( 1, 1 )= X
            ANGEQN( 2, 1 )= Y
            ANGEQN( 3, 1 )= Z
*
*           DIRECTIONS PERPENDICULAR TO THIS SOLID ANGLE
            ANGEQN( 1, 2 )= -Y * OOSUPZ
            ANGEQN( 2, 2 )=  X * OOSUPZ
            ANGEQN( 3, 2 )=         0.0
*
            ANGEQN( 1, 3 )=  X * ZOSUPZ
            ANGEQN( 2, 3 )=  Y * ZOSUPZ
            ANGEQN( 3, 3 )=      - SUPZ
         ELSEIF( MOD(INDEL, 3).EQ.2 )THEN
*
*           SOLID ANGLE DIRECTION
            ANGEQN( 1, 1 )= X
            ANGEQN( 2, 1 )= Y
            ANGEQN( 3, 1 )= Z
*
*           DIRECTIONS PERPENDICULAR TO THIS SOLID ANGLE
            ANGEQN( 1, 2 )= -Z * OOSUPY
            ANGEQN( 2, 2 )=         0.0
            ANGEQN( 3, 2 )=  X * OOSUPY
*
            ANGEQN( 1, 3 )=  X * YOSUPY
            ANGEQN( 2, 3 )=      - SUPY
            ANGEQN( 3, 3 )=  Z * YOSUPY
         ELSE
*
*           SOLID ANGLE DIRECTION
            ANGEQN( 1, 1 )= X
            ANGEQN( 2, 1 )= Y
            ANGEQN( 3, 1 )= Z
*
*           DIRECTIONS PERPENDICULAR TO THIS SOLID ANGLE
            ANGEQN( 1, 2 )=         0.0
            ANGEQN( 2, 2 )= -Z * OOSUPX
            ANGEQN( 3, 2 )=  Y * OOSUPX
*
            ANGEQN( 1, 3 )=      - SUPX
            ANGEQN( 2, 3 )=  Y * XOSUPX
            ANGEQN( 3, 3 )=  Z * XOSUPX
         ENDIF
      ELSEIF( NDIM.EQ.2 )THEN
         IF( NANGLE.NE.NANG )THEN
            NANG  = NANGLE
            IF( NANG.EQ.0 )RETURN
            DTHETA =   PI / NANG
            IF( NANG.GT.0 )THEN
               THETA  = -0.5 * DTHETA
            ELSE
               THETA  =  0.5 * DTHETA
            ENDIF
            INDEL  = 0
         ENDIF
         INDEL = INDEL + 1
         IF( INDEL.GT.NANG ) CALL XABORT( 'XELEQN: NO MORE ANGLES ' )
         THETA = THETA + DTHETA
*
*        SOLID ANGLE DIRECTION
         ANGEQN( 1, 1 )=  COS(THETA)
         ANGEQN( 2, 1 )=  SIN(THETA)
*
*        DIRECTIONS PERPENDICULAR TO THIS SOLID ANGLE
         ANGEQN( 1, 2 )= -SIN(THETA)
         ANGEQN( 2, 2 )=  COS(THETA)
      ELSE
         CALL XABORT( 'XELEQN: *** FALSE NDIM VALUE')
      ENDIF
      RETURN
      END