Most of the subroutines use common block GLCONS from MCHF atomic structure package [1,11]. The parameters contained in this block are defined in BLOCK DATA GLCONS.
The Common blocks /MT/ and /MT67/ are important, too. The first one has the
array MT(40), which contains all the
term characteristics of s-, p -
and d - shells, that are needed while calculating angles in the quasispin
formalism (see Table 1). An element of the MT array is indicated in the
column No of Table 1, and the Term column indicates the
characteristics of a term contained in that element of MT array. In other
words, for all the s-, p - and d - shells,
the terms are numbered from
1 to 40. The terms are marked as
in the table.
All the terms for f - shell (see Table 2)
are similarly placed in
the Common block /MT67/. The No column of Table 2 indicates the
term number. The TERM column has
in it, the 2Q
column has the quasispin momentum Q multiplied by two.
See [6,10] for the details of the classification of
f - shell terms.
The Common block /MT/ is defined in BLOCK DATA TERMLS. Meanwhile the /MT67/ is defined in BLOCK DATA TRMF from the library SAI_SQLS2 (see below). BLOCK DATA TERMLS defines COMMON /SKMT2/, which contains term characteristics for special cases, i.e. for shells l=3-9 and shell occupation numbers N = 1,2.
No | Term | No | Term | No | Term | No | Term | ||||
subshell s | subshell d | 19. | ![]() |
30. | ![]() |
||||||
1. | ![]() |
9. | ![]() |
20. | ![]() |
31. | ![]() |
||||
2. | ![]() |
10. | ![]() |
21. | ![]() |
32. | ![]() |
||||
subshell p | 11. | ![]() |
22. | ![]() |
33. | ![]() |
|||||
3. | ![]() |
12. | ![]() |
23. | ![]() |
34. | ![]() |
||||
4. | ![]() |
13. | ![]() |
24. | ![]() |
35. | ![]() |
||||
5. | ![]() |
14. | ![]() |
25. | ![]() |
36. | ![]() |
||||
6. | ![]() |
15. | ![]() |
26. | ![]() |
37. | ![]() |
||||
7. | ![]() |
16. | ![]() |
27. | ![]() |
38. | ![]() |
||||
8. | ![]() |
17. | ![]() |
28. | ![]() |
39. | ![]() |
||||
18. | ![]() |
29. | ![]() |
40. | ![]() |
No | Term | 2Q | No | Term | 2Q | No | Term | 2Q | No | Term | 2Q |
1 | ![]() |
0 | 35 | ![]() |
4 | 69 | ![]() |
0 | 103 | ![]() |
2 |
2 | ![]() |
2 | 36 | ![]() |
2 | 70 | ![]() |
0 | 104 | ![]() |
2 |
3 | ![]() |
0 | 37 | ![]() |
2 | 71 | ![]() |
0 | 105 | ![]() |
0 |
4 | ![]() |
2 | 38 | ![]() |
0 | 72 | ![]() |
4 | 106 | ![]() |
0 |
5 | ![]() |
0 | 39 | ![]() |
0 | 73 | ![]() |
1 | 107 | ![]() |
4 |
6 | ![]() |
2 | 40 | ![]() |
2 | 74 | ![]() |
2 | 108 | ![]() |
2 |
7 | ![]() |
0 | 41 | ![]() |
2 | 75 | ![]() |
2 | 109 | ![]() |
2 |
8 | ![]() |
4 | 42 | ![]() |
0 | 76 | ![]() |
2 | 110 | ![]() |
0 |
9 | ![]() |
0 | 43 | ![]() |
2 | 77 | ![]() |
2 | 111 | ![]() |
0 |
10 | ![]() |
2 | 44 | ![]() |
0 | 78 | ![]() |
0 | 112 | ![]() |
2 |
11 | ![]() |
2 | 45 | ![]() |
0 | 79 | ![]() |
0 | 113 | ![]() |
2 |
12 | ![]() |
4 | 46 | ![]() |
2 | 80 | ![]() |
0 | 114 | ![]() |
0 |
13 | ![]() |
2 | 47 | ![]() |
0 | 81 | ![]() |
0 | 115 | ![]() |
0 |
14 | ![]() |
2 | 48 | ![]() |
0 | 82 | ![]() |
4 | 116 | ![]() |
2 |
15 | ![]() |
0 | 49 | ![]() |
0 | 83 | ![]() |
4 | 117 | ![]() |
0 |
16 | ![]() |
0 | 50 | ![]() |
4 | 84 | ![]() |
2 | 118 | ![]() |
2 |
17 | ![]() |
0 | 51 | ![]() |
2 | 85 | ![]() |
2 | 119 | ![]() |
0 |
18 | ![]() |
4 | 52 | ![]() |
2 | 86 | ![]() |
2 | 120 | ![]() |
1 |
19 | ![]() |
2 | 53 | ![]() |
2 | 87 | ![]() |
2 | 121 | ![]() |
3 |
20 | ![]() |
2 | 54 | ![]() |
0 | 88 | ![]() |
2 | 122 | ![]() |
1 |
21 | ![]() |
2 | 55 | ![]() |
4 | 89 | ![]() |
0 | 123 | ![]() |
1 |
22 | ![]() |
0 | 56 | ![]() |
4 | 90 | ![]() |
0 | 124 | ![]() |
3 |
23 | ![]() |
4 | 57 | ![]() |
2 | 91 | ![]() |
4 | 125 | ![]() |
1 |
24 | ![]() |
2 | 58 | ![]() |
2 | 92 | ![]() |
2 | 126 | ![]() |
3 |
25 | ![]() |
2 | 59 | ![]() |
2 | 93 | ![]() |
2 | 127 | ![]() |
1 |
26 | ![]() |
2 | 60 | ![]() |
0 | 94 | ![]() |
2 | 128 | ![]() |
1 |
27 | ![]() |
0 | 61 | ![]() |
0 | 95 | ![]() |
2 | 129 | ![]() |
1 |
28 | ![]() |
0 | 62 | ![]() |
6 | 96 | ![]() |
0 | 130 | ![]() |
1 |
29 | ![]() |
0 | 63 | ![]() |
4 | 97 | ![]() |
0 | 131 | ![]() |
1 |
30 | ![]() |
2 | 64 | ![]() |
2 | 98 | ![]() |
0 | 132 | ![]() |
3 |
31 | ![]() |
2 | 65 | ![]() |
2 | 99 | ![]() |
0 | 133 | ![]() |
3 |
32 | ![]() |
2 | 66 | ![]() |
2 | 100 | ![]() |
4 | 134 | ![]() |
1 |
33 | ![]() |
0 | 67 | ![]() |
2 | 101 | ![]() |
2 | 135 | ![]() |
1 |
34 | ![]() |
0 | 68 | ![]() |
2 | 102 | ![]() |
2 | 136 | ![]() |
1 |
No | Term | 2Q | No | Term | 2Q | No | Term | 2Q |
137 | ![]() |
5 | 171 | ![]() |
1 | 205 | ![]() |
1 |
138 | ![]() |
3 | 172 | ![]() |
1 | 206 | ![]() |
1 |
139 | ![]() |
1 | 173 | ![]() |
3 | 207 | ![]() |
1 |
140 | ![]() |
1 | 174 | ![]() |
3 | 208 | ![]() |
1 |
141 | ![]() |
3 | 175 | ![]() |
1 | 209 | ![]() |
3 |
142 | ![]() |
3 | 176 | ![]() |
1 | 210 | ![]() |
3 |
143 | ![]() |
1 | 177 | ![]() |
1 | 211 | ![]() |
3 |
144 | ![]() |
1 | 178 | ![]() |
1 | 212 | ![]() |
3 |
145 | ![]() |
3 | 179 | ![]() |
3 | 213 | ![]() |
1 |
146 | ![]() |
1 | 180 | ![]() |
3 | 214 | ![]() |
1 |
147 | ![]() |
3 | 181 | ![]() |
1 | 215 | ![]() |
1 |
148 | ![]() |
3 | 182 | ![]() |
1 | 216 | ![]() |
7 |
149 | ![]() |
1 | 183 | ![]() |
1 | 217 | ![]() |
5 |
150 | ![]() |
1 | 184 | ![]() |
1 | 218 | ![]() |
3 |
151 | ![]() |
1 | 185 | ![]() |
3 | 219 | ![]() |
3 |
152 | ![]() |
3 | 186 | ![]() |
1 | 220 | ![]() |
3 |
153 | ![]() |
1 | 187 | ![]() |
1 | 221 | ![]() |
1 |
154 | ![]() |
1 | 188 | ![]() |
3 | 222 | ![]() |
1 |
155 | ![]() |
3 | 189 | ![]() |
1 | 223 | ![]() |
1 |
156 | ![]() |
1 | 190 | ![]() |
1 | 224 | ![]() |
1 |
157 | ![]() |
1 | 191 | ![]() |
1 | 225 | ![]() |
1 |
158 | ![]() |
5 | 192 | ![]() |
1 | 226 | ![]() |
1 |
159 | ![]() |
3 | 193 | ![]() |
1 | 227 | ![]() |
3 |
160 | ![]() |
3 | 194 | ![]() |
1 | 228 | ![]() |
1 |
161 | ![]() |
5 | 195 | ![]() |
1 | 229 | ![]() |
1 |
162 | ![]() |
3 | 196 | ![]() |
5 | 230 | ![]() |
3 |
163 | ![]() |
3 | 197 | ![]() |
3 | 231 | ![]() |
3 |
164 | ![]() |
3 | 198 | ![]() |
3 | 232 | ![]() |
1 |
165 | ![]() |
1 | 199 | ![]() |
3 | 233 | ![]() |
1 |
166 | ![]() |
1 | 200 | ![]() |
5 | 234 | ![]() |
1 |
167 | ![]() |
1 | 201 | ![]() |
3 | 235 | ![]() |
1 |
168 | ![]() |
1 | 202 | ![]() |
3 | 236 | ![]() |
3 |
169 | ![]() |
1 | 203 | ![]() |
1 | 237 | ![]() |
1 |
170 | ![]() |
1 | 204 | ![]() |
1 | 238 | ![]() |
1 |
Single shell data are stored in the two arrays I and B. The former consists of
These arrays are placed in Common blocks /TRK/ and /TRK2/. In particular, these are:
Name Dimension Function
/TRK/ The data of the orbitals for first two shells
BDS1 3 the array B for the first shell of the ket function
BDS2 3 the array B for the second shell of the ket function
BKS1 3 the array B for the first shell of the bra function
BKS2 3 the array B for the second shell of the bra function
IBDS1 7 the array I for the first shell of the ket function
IBDS2 7 the array I for the second shell of the ket function
IBKS1 7 the array I for the first shell of the bra function
IBKS2 7 the array I for the second shell of the bra function
/TRK2/ The data of the orbitals for last two shells
BDS3 3 the array B for the third shell of the ket function
BDS4 3 the array B for the fourth shell of the ket function
BKS3 3 the array B for the third shell of the bra function
BKS4 3 the array B for the fourth shell of the bra function
IBDS3 7 the array I for the third shell of the ket function
IBDS4 7 the array I for the fourth shell of the ket function
IBKS3 7 the array I for the third shell of the bra function
IBKS4 7 the array I for the fourth shell of the bra function
In this library, the common blocks /MEDEFN/ and /FACT/ from the earlier version of the MCHF atomic-structure package [1,11], and the newly created auxiliary COMMON blocks /KAMPAS/, /RIBOLS/, /RIBOLSF/, /RIBOF/, /RIBOLS3/, are used.
The authors would like to draw attention at the ordering of terms in Table 2, which is tuned to simplifying the placement of tables of f - shell reduced coefficients of fractional parentage into DATA blocks.