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Common Blocks

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 $_{      \nu}^{(2S+1)}L^{(2Q+1)}$ 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 $^{(2S+1)}L^{Nr}$ 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.


Table 1: Allowed couplings $l^{N}$ of states for l = 0 - 2. The subshell quasispin angular momentum Q, spin angular momentum S, the subsell angular momentum L and seniority quantum number $\nu$ are denoted $_{      \nu}^{(2S+1)}L^{(2Q+1)}$.
No Term   No Term   No Term   No Term  
subshell s   subshell d   19. $^{2}_{5}F^{1}$   30. $^{3}_{4}D^{2}$  
1. $^{2}_{1}S^{1}$   9. $^{6}_{5}S^{1}$   20. $^{2}_{3}G^{3}$   31. $^{1}_{2}D^{4}$  
2. $^{1}_{0}S^{2}$   10. $^{2}_{5}S^{1}$   21. $^{4}_{5}G^{1}$   32. $^{1}_{4}D^{2}$  
subshell p   11. $^{4}_{3}P^{3}$   22. $^{2}_{5}G^{1}$   33. $^{3}_{2}F^{4}$  
3. $^{4}_{3}S^{1}$   12. $^{2}_{3}P^{3}$   23. $^{2}_{3}H^{3}$   34. $^{3}_{4}F^{2}$  
4. $^{2}_{1}P^{3}$   13. $^{2}_{1}D^{5}$   24. $^{2}_{5}I^{1}$   35. $^{1}_{4}F^{2}$  
5. $^{2}_{3}D^{1}$   14. $^{2}_{3}D^{3}$   25. $^{1}_{0}S^{6}$   36. $^{3}_{4}G^{2}$  
6. $^{1}_{0}S^{4}$   15. $^{4}_{5}D^{1}$   26. $^{1}_{4}S^{2}$   37. $^{1}_{2}G^{4}$  
7. $^{3}_{2}P^{2}$   16. $^{2}_{5}D^{1}$   27. $^{3}_{2}P^{4}$   38. $^{1}_{4}G^{2}$  
8. $^{1}_{2}D^{2}$   17. $^{4}_{3}F^{3}$   28. $^{3}_{4}P^{2}$   39. $^{3}_{4}H^{2}$  
      18. $^{2}_{3}F^{3}$   29. $^{5}_{4}D^{2}$   40. $^{1}_{4}I^{2}$  


Table 2: Allowed couplings $f^{N}$. The subshell spin angular momentum S, number Nr and the subsell angular momentum L are denoted $^{(2S+1)}L^{Nr}$. The quasispin angular momentum is denoted Q.
No Term 2Q No Term 2Q No Term 2Q No Term 2Q
1 $^{8}S^{0}$ 0 35 $^{4}I^{1}$ 4 69 $^{2}F^{8}$ 0 103 $^{2}K^{4}$ 2
2 $^{6}P^{0}$ 2 36 $^{4}I^{2}$ 2 70 $^{2}F^{9}$ 0 104 $^{2}K^{5}$ 2
3 $^{6}D^{0}$ 0 37 $^{4}I^{3}$ 2 71 $^{2}F^{A}$ 0 105 $^{2}K^{6}$ 0
4 $^{6}F^{0}$ 2 38 $^{4}I^{4}$ 0 72 $^{2}G^{1}$ 4 106 $^{2}K^{7}$ 0
5 $^{6}G^{0}$ 0 39 $^{4}I^{5}$ 0 73 $^{2}G^{2}$ 1 107 $^{2}L^{1}$ 4
6 $^{6}H^{0}$ 2 40 $^{4}K^{1}$ 2 74 $^{2}G^{3}$ 2 108 $^{2}L^{2}$ 2
7 $^{6}I^{0}$ 0 41 $^{4}K^{2}$ 2 75 $^{2}G^{4}$ 2 109 $^{2}L^{3}$ 2
8 $^{4}S^{1}$ 4 42 $^{4}K^{3}$ 0 76 $^{2}G^{5}$ 2 110 $^{2}L^{4}$ 0
9 $^{4}S^{2}$ 0 43 $^{4}L^{1}$ 2 77 $^{2}G^{6}$ 2 111 $^{2}L^{5}$ 0
10 $^{4}P^{1}$ 2 44 $^{4}L^{2}$ 0 78 $^{2}G^{7}$ 0 112 $^{2}M^{1}$ 2
11 $^{4}P^{2}$ 2 45 $^{4}L^{3}$ 0 79 $^{2}G^{8}$ 0 113 $^{2}M^{2}$ 2
12 $^{4}D^{1}$ 4 46 $^{4}M^{0}$ 2 80 $^{2}G^{9}$ 0 114 $^{2}M^{3}$ 0
13 $^{4}D^{2}$ 2 47 $^{4}N^{0}$ 0 81 $^{2}G^{A}$ 0 115 $^{2}M^{4}$ 0
14 $^{4}D^{3}$ 2 48 $^{2}S^{1}$ 0 82 $^{2}H^{1}$ 4 116 $^{2}N^{1}$ 2
15 $^{4}D^{4}$ 0 49 $^{2}S^{2}$ 0 83 $^{2}H^{2}$ 4 117 $^{2}N^{2}$ 0
16 $^{4}D^{5}$ 0 50 $^{2}P^{1}$ 4 84 $^{2}H^{3}$ 2 118 $^{2}O^{0}$ 2
17 $^{4}D^{6}$ 0 51 $^{2}P^{2}$ 2 85 $^{2}H^{4}$ 2 119 $^{2}Q^{0}$ 0
18 $^{4}F^{1}$ 4 52 $^{2}P^{3}$ 2 86 $^{2}H^{5}$ 2 120 $^{7}F^{0}$ 1
19 $^{4}F^{2}$ 2 53 $^{2}P^{4}$ 2 87 $^{2}H^{6}$ 2 121 $^{5}D^{1}$ 3
20 $^{4}F^{3}$ 2 54 $^{2}P^{5}$ 0 88 $^{2}H^{7}$ 2 122 $^{5}D^{2}$ 1
21 $^{4}F^{4}$ 2 55 $^{2}D^{1}$ 4 89 $^{2}H^{8}$ 0 123 $^{5}D^{3}$ 1
22 $^{4}F^{5}$ 0 56 $^{2}D^{2}$ 4 90 $^{2}H^{9}$ 0 124 $^{5}F^{1}$ 3
23 $^{4}G^{1}$ 4 57 $^{2}D^{3}$ 2 91 $^{2}I^{1}$ 4 125 $^{5}F^{2}$ 1
24 $^{4}G^{2}$ 2 58 $^{2}D^{4}$ 2 92 $^{2}I^{2}$ 2 126 $^{5}G^{1}$ 3
25 $^{4}G^{3}$ 2 59 $^{2}D^{5}$ 2 93 $^{2}I^{3}$ 2 127 $^{5}G^{2}$ 1
26 $^{4}G^{4}$ 2 60 $^{2}D^{6}$ 0 94 $^{2}I^{4}$ 2 128 $^{5}G^{3}$ 1
27 $^{4}G^{5}$ 0 61 $^{2}D^{7}$ 0 95 $^{2}I^{5}$ 2 129 $^{5}P^{0}$ 1
28 $^{4}G^{6}$ 0 62 $^{2}F^{1}$ 6 96 $^{2}I^{6}$ 0 130 $^{5}H^{1}$ 1
29 $^{4}G^{7}$ 0 63 $^{2}F^{2}$ 4 97 $^{2}I^{7}$ 0 131 $^{5}H^{2}$ 1
30 $^{4}H^{1}$ 2 64 $^{2}F^{3}$ 2 98 $^{2}I^{8}$ 0 132 $^{5}S^{0}$ 3
31 $^{4}H^{2}$ 2 65 $^{2}F^{4}$ 2 99 $^{2}I^{9}$ 0 133 $^{5}I^{1}$ 3
32 $^{4}H^{3}$ 2 66 $^{2}F^{5}$ 2 100 $^{2}K^{1}$ 4 134 $^{5}I^{2}$ 1
33 $^{4}H^{4}$ 0 67 $^{2}F^{6}$ 2 101 $^{2}K^{2}$ 2 135 $^{5}K^{0}$ 1
34 $^{4}H^{5}$ 0 68 $^{2}F^{7}$ 2 102 $^{2}K^{3}$ 2 136 $^{5}L^{0}$ 1


Table 2 (continued)

No Term 2Q No Term 2Q No Term 2Q
137 $^{3}F^{1}$ 5 171 $^{3}H^{8}$ 1 205 $^{1}D^{6}$ 1
138 $^{3}F^{2}$ 3 172 $^{3}H^{9}$ 1 206 $^{1}G^{6}$ 1
139 $^{3}F^{6}$ 1 173 $^{3}I^{1}$ 3 207 $^{1}G^{7}$ 1
140 $^{3}F^{8}$ 1 174 $^{3}I^{2}$ 3 208 $^{1}G^{8}$ 1
141 $^{3}D^{1}$ 3 175 $^{3}I^{3}$ 1 209 $^{1}D^{4}$ 3
142 $^{3}D^{2}$ 3 176 $^{3}I^{4}$ 1 210 $^{1}G^{4}$ 3
143 $^{3}D^{3}$ 1 177 $^{3}I^{5}$ 1 211 $^{1}H^{1}$ 3
144 $^{3}D^{4}$ 1 178 $^{3}I^{6}$ 1 212 $^{1}H^{2}$ 3
145 $^{3}F^{3}$ 3 179 $^{3}K^{1}$ 3 213 $^{1}P^{0}$ 1
146 $^{3}F^{5}$ 1 180 $^{3}K^{2}$ 3 214 $^{1}H^{3}$ 1
147 $^{3}G^{1}$ 3 181 $^{3}K^{3}$ 1 215 $^{1}H^{4}$ 1
148 $^{3}G^{2}$ 3 182 $^{3}K^{4}$ 1 216 $^{1}S^{1}$ 7
149 $^{3}G^{4}$ 1 183 $^{3}K^{5}$ 1 217 $^{1}I^{1}$ 5
150 $^{3}G^{5}$ 1 184 $^{3}K^{6}$ 1 218 $^{1}S^{2}$ 3
151 $^{3}D^{5}$ 1 185 $^{3}L^{1}$ 3 219 $^{1}I^{2}$ 3
152 $^{3}F^{4}$ 3 186 $^{3}L^{2}$ 1 220 $^{1}I^{3}$ 3
153 $^{3}F^{7}$ 1 187 $^{3}L^{3}$ 1 221 $^{1}S^{3}$ 1
154 $^{3}F^{9}$ 1 188 $^{3}M^{1}$ 3 222 $^{1}I^{4}$ 1
155 $^{3}G^{3}$ 3 189 $^{3}M^{2}$ 1 223 $^{1}I^{5}$ 1
156 $^{3}G^{6}$ 1 190 $^{3}M^{3}$ 1 224 $^{1}S^{4}$ 1
157 $^{3}G^{7}$ 1 191 $^{3}N^{0}$ 1 225 $^{1}I^{6}$ 1
158 $^{3}P^{1}$ 5 192 $^{3}O^{0}$ 1 226 $^{1}I^{7}$ 1
159 $^{3}P^{2}$ 3 193 $^{1}F^{2}$ 1 227 $^{1}K^{1}$ 3
160 $^{3}P^{3}$ 3 194 $^{1}F^{3}$ 1 228 $^{1}K^{2}$ 1
161 $^{3}H^{1}$ 5 195 $^{1}F^{4}$ 1 229 $^{1}K^{3}$ 1
162 $^{3}H^{2}$ 3 196 $^{1}D^{1}$ 5 230 $^{1}L^{1}$ 3
163 $^{3}H^{3}$ 3 197 $^{1}D^{2}$ 3 231 $^{1}L^{2}$ 3
164 $^{3}H^{4}$ 3 198 $^{1}D^{3}$ 3 232 $^{1}L^{3}$ 1
165 $^{3}P^{4}$ 1 199 $^{1}F^{1}$ 3 233 $^{1}L^{4}$ 1
166 $^{3}H^{5}$ 1 200 $^{1}G^{1}$ 5 234 $^{1}M^{1}$ 1
167 $^{3}H^{6}$ 1 201 $^{1}G^{2}$ 3 235 $^{1}M^{2}$ 1
168 $^{3}P^{5}$ 1 202 $^{1}G^{3}$ 3 236 $^{1}N^{1}$ 3
169 $^{3}P^{6}$ 1 203 $^{1}D^{5}$ 1 237 $^{1}N^{2}$ 1
170 $^{3}H^{7}$ 1 204 $^{1}G^{5}$ 1 238 $^{1}Q^{0}$ 1

Single shell data are stored in the two arrays I and B. The former consists of

The array B contains

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.


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Next: Subroutines Up: SAI_SQLS1 Previous: SAI_SQLS1
2001-12-07