Coverage for gpaw/atom/configurations.py: 47%
97 statements
« prev ^ index » next coverage.py v7.7.1, created at 2025-07-14 00:18 +0000
1# Copyright (C) 2003 CAMP
2# Please see the accompanying LICENSE file for further information.
4# flake8: noqa
5# Computer generated code:
6# format: (energy in Hartrees)
7# 'element': (atomic number, [(n, l, occ, energy), ...])
8from typing import Dict, Any
9import copy
11configurations = {
12 'Ac': (89,
13 [(1, 0, 2, -3443.1103670000002),
14 (2, 0, 2, -592.62287800000001),
15 (2, 1, 6, -572.7627),
16 (3, 0, 2, -147.320716),
17 (3, 1, 6, -137.654394),
18 (3, 2, 10, -119.541743),
19 (4, 0, 2, -36.158259999999999),
20 (4, 1, 6, -31.761845999999998),
21 (4, 2, 10, -23.570609999999999),
22 (5, 0, 2, -7.7130780000000003),
23 (5, 1, 6, -6.0651099999999998),
24 (4, 3, 14, -12.278225000000001),
25 (5, 2, 10, -3.2227519999999998),
26 (6, 0, 2, -1.1969799999999999),
27 (6, 1, 6, -0.74452399999999996),
28 (6, 2, 1, -0.13778599999999999),
29 (7, 0, 2, -0.126551)]),
30 'Ag': (47,
31 [(1, 0, 2, -900.32457799999997),
32 (2, 0, 2, -129.85980699999999),
33 (2, 1, 6, -120.91335100000001),
34 (3, 0, 2, -23.678436999999999),
35 (3, 1, 6, -20.067630000000001),
36 (3, 2, 10, -13.367803),
37 (4, 0, 2, -3.22309),
38 (4, 1, 6, -2.0866020000000001),
39 (4, 2, 10, -0.29870600000000003),
40 (5, 0, 1, -0.15740699999999999)]),
41 'Al': (13,
42 [(1, 0, 2, -55.156044000000001),
43 (2, 0, 2, -3.9348269999999999),
44 (2, 1, 6, -2.5640179999999999),
45 (3, 0, 2, -0.286883),
46 (3, 1, 1, -0.102545)]),
47 'Ar': (18,
48 [(1, 0, 2, -113.800134),
49 (2, 0, 2, -10.794172),
50 (2, 1, 6, -8.4434389999999997),
51 (3, 0, 2, -0.88338399999999995),
52 (3, 1, 6, -0.38233)]),
53 'As': (33,
54 [(1, 0, 2, -423.336658),
55 (2, 0, 2, -53.093086),
56 (2, 1, 6, -47.527869000000003),
57 (3, 0, 2, -6.7307550000000003),
58 (3, 1, 6, -4.8517250000000001),
59 (3, 2, 10, -1.542767),
60 (4, 0, 2, -0.52366999999999997),
61 (4, 1, 3, -0.19749700000000001)]),
62 'At': (85,
63 [(1, 0, 2, -3127.3902760000001),
64 (2, 0, 2, -531.81835000000001),
65 (2, 1, 6, -513.04424300000005),
66 (3, 0, 2, -129.03554199999999),
67 (3, 1, 6, -119.995013),
68 (3, 2, 10, -103.06037499999999),
69 (4, 0, 2, -29.809515000000001),
70 (4, 1, 6, -25.778264),
71 (4, 2, 10, -18.295162000000001),
72 (5, 0, 2, -5.4533829999999996),
73 (5, 1, 6, -4.0270609999999998),
74 (4, 3, 14, -8.0634829999999997),
75 (5, 2, 10, -1.6437580000000001),
76 (6, 0, 2, -0.56018900000000005),
77 (6, 1, 5, -0.25545299999999999)]),
78 'Au': (79,
79 [(1, 0, 2, -2683.508245),
80 (2, 0, 2, -447.88897300000002),
81 (2, 1, 6, -430.72570100000002),
82 (3, 0, 2, -104.824516),
83 (3, 1, 6, -96.706999999999994),
84 (3, 2, 10, -81.511751000000004),
85 (4, 0, 2, -22.078357),
86 (4, 1, 6, -18.578652000000002),
87 (4, 2, 10, -12.131815),
88 (5, 0, 2, -3.1139359999999998),
89 (5, 1, 6, -2.0024950000000001),
90 (4, 3, 14, -3.4868239999999999),
91 (5, 2, 10, -0.30473800000000001),
92 (6, 0, 1, -0.16233400000000001)]),
93 'B': (5,
94 [(1, 0, 2, -6.5643469999999997),
95 (2, 0, 2, -0.34470099999999998),
96 (2, 1, 1, -0.136603)]),
97 'Ba': (56,
98 [(1, 0, 2, -1305.743258),
99 (2, 0, 2, -200.84444400000001),
100 (2, 1, 6, -189.59848299999999),
101 (3, 0, 2, -42.359434),
102 (3, 1, 6, -37.536931000000003),
103 (3, 2, 10, -28.528932999999999),
104 (4, 0, 2, -8.2570610000000002),
105 (4, 1, 6, -6.4976219999999998),
106 (4, 2, 10, -3.4324409999999999),
107 (5, 0, 2, -1.157159),
108 (5, 1, 6, -0.69860500000000003),
109 (6, 0, 2, -0.118967)]),
110 'Be': (4, [(1, 0, 2, -3.856411), (2, 0, 2, -0.20574400000000001)]),
111 'Bi': (83,
112 [(1, 0, 2, -2975.5509590000001),
113 (2, 0, 2, -502.95075800000001),
114 (2, 1, 6, -484.71635900000001),
115 (3, 0, 2, -120.613998),
116 (3, 1, 6, -111.883393),
117 (3, 2, 10, -95.532476000000003),
118 (4, 0, 2, -27.070340000000002),
119 (4, 1, 6, -23.218641000000002),
120 (4, 2, 10, -16.084817000000001),
121 (5, 0, 2, -4.6119339999999998),
122 (5, 1, 6, -3.2936369999999999),
123 (4, 3, 14, -6.3827439999999998),
124 (5, 2, 10, -1.139408),
125 (6, 0, 2, -0.42612899999999998),
126 (6, 1, 3, -0.180198)]),
127 'Br': (35,
128 [(1, 0, 2, -480.18264299999998),
129 (2, 0, 2, -61.710022000000002),
130 (2, 1, 6, -55.677959999999999),
131 (3, 0, 2, -8.4090570000000007),
132 (3, 1, 6, -6.2988049999999998),
133 (3, 2, 10, -2.5221100000000001),
134 (4, 0, 2, -0.72006599999999998),
135 (4, 1, 5, -0.29533399999999999)]),
136 'C': (6,
137 [(1, 0, 2, -9.9477180000000001),
138 (2, 0, 2, -0.50086600000000003),
139 (2, 1, 2, -0.199186)]),
140 'Ca': (20,
141 [(1, 0, 2, -143.935181),
142 (2, 0, 2, -15.046905000000001),
143 (2, 1, 6, -12.285375999999999),
144 (3, 0, 2, -1.706331),
145 (3, 1, 6, -1.030572),
146 (4, 0, 2, -0.14141100000000001)]),
147 'Cd': (48,
148 [(1, 0, 2, -941.47664599999996),
149 (2, 0, 2, -136.83249000000001),
150 (2, 1, 6, -127.63512),
151 (3, 0, 2, -25.379908),
152 (3, 1, 6, -21.637522000000001),
153 (3, 2, 10, -14.685252),
154 (4, 0, 2, -3.596069),
155 (4, 1, 6, -2.3952599999999999),
156 (4, 2, 10, -0.47053),
157 (5, 0, 2, -0.20422799999999999)]),
158 'Ce': (58,
159 [(1, 0, 2, -1406.1482840000001),
160 (2, 0, 2, -218.684842),
161 (2, 1, 6, -206.92514800000001),
162 (3, 0, 2, -47.035283),
163 (3, 1, 6, -41.938282000000001),
164 (3, 2, 10, -32.412568999999998),
165 (4, 0, 2, -9.4327439999999996),
166 (4, 1, 6, -7.5321059999999997),
167 (4, 2, 10, -4.1925480000000004),
168 (5, 0, 2, -1.3697280000000001),
169 (5, 1, 6, -0.85011000000000003),
170 (4, 3, 1, -0.33744200000000002),
171 (5, 2, 1, -0.14055000000000001),
172 (6, 0, 2, -0.13397400000000001)]),
173 'Cl': (17,
174 [(1, 0, 2, -100.369229),
175 (2, 0, 2, -9.1879930000000005),
176 (2, 1, 6, -7.0399820000000002),
177 (3, 0, 2, -0.75445799999999996),
178 (3, 1, 5, -0.32038)]),
179 'Co': (27,
180 [(1, 0, 2, -275.61663900000002),
181 (2, 0, 2, -32.379758000000002),
182 (2, 1, 6, -28.152094999999999),
183 (3, 0, 2, -3.6518120000000001),
184 (3, 1, 6, -2.3882850000000002),
185 (3, 2, 7, -0.32236799999999999),
186 (4, 0, 2, -0.20449700000000001)]),
187 'Cr': (24,
188 [(1, 0, 2, -213.881191),
189 (2, 0, 2, -24.113457),
190 (2, 1, 6, -20.526273),
191 (3, 0, 2, -2.6490849999999999),
192 (3, 1, 6, -1.6542300000000001),
193 (3, 2, 5, -0.11812300000000001),
194 (4, 0, 1, -0.150445)]),
195 'Cs': (55,
196 [(1, 0, 2, -1256.738791),
197 (2, 0, 2, -191.98187300000001),
198 (2, 1, 6, -180.99534399999999),
199 (3, 0, 2, -39.851584000000003),
200 (3, 1, 6, -35.166423000000002),
201 (3, 2, 10, -26.418398),
202 (4, 0, 2, -7.4559660000000001),
203 (4, 1, 6, -5.7693260000000004),
204 (4, 2, 10, -2.8483860000000001),
205 (5, 0, 2, -0.91581900000000005),
206 (5, 1, 6, -0.50490299999999999),
207 (6, 0, 1, -0.078699000000000005)]),
208 'Cu': (29,
209 [(1, 0, 2, -320.78852000000001),
210 (2, 0, 2, -38.141309999999997),
211 (2, 1, 6, -33.481247000000003),
212 (3, 0, 2, -4.0574529999999998),
213 (3, 1, 6, -2.6092439999999999),
214 (3, 2, 10, -0.20227200000000001),
215 (4, 0, 1, -0.17205599999999999)]),
216 'Dy': (66,
217 [(1, 0, 2, -1843.229585),
218 (2, 0, 2, -295.34285599999998),
219 (2, 1, 6, -281.55853100000002),
220 (3, 0, 2, -65.299441999999999),
221 (3, 1, 6, -59.091931000000002),
222 (3, 2, 10, -47.486699999999999),
223 (4, 0, 2, -12.551251000000001),
224 (4, 1, 6, -10.094091000000001),
225 (4, 2, 10, -5.6863520000000003),
226 (5, 0, 2, -1.5479769999999999),
227 (5, 1, 6, -0.90349000000000002),
228 (4, 3, 10, -0.26530199999999998),
229 (6, 0, 2, -0.132769)]),
230 'Er': (68,
231 [(1, 0, 2, -1961.799176),
232 (2, 0, 2, -316.310631),
233 (2, 1, 6, -302.01826999999997),
234 (3, 0, 2, -70.310141999999999),
235 (3, 1, 6, -63.818655),
236 (3, 2, 10, -51.682149000000003),
237 (4, 0, 2, -13.423546999999999),
238 (4, 1, 6, -10.819573999999999),
239 (4, 2, 10, -6.1274430000000004),
240 (5, 0, 2, -1.6160730000000001),
241 (5, 1, 6, -0.93520199999999998),
242 (4, 3, 12, -0.27857700000000002),
243 (6, 0, 2, -0.134905)]),
244 'Eu': (63,
245 [(1, 0, 2, -1672.3093220000001),
246 (2, 0, 2, -265.19953400000003),
247 (2, 1, 6, -252.17669699999999),
248 (3, 0, 2, -58.068128000000002),
249 (3, 1, 6, -52.281987000000001),
250 (3, 2, 10, -41.465518000000003),
251 (4, 0, 2, -11.267747),
252 (4, 1, 6, -9.0254549999999991),
253 (4, 2, 10, -5.0324200000000001),
254 (5, 0, 2, -1.4440869999999999),
255 (5, 1, 6, -0.85357499999999997),
256 (4, 3, 7, -0.23277300000000001),
257 (6, 0, 2, -0.12942600000000001)]),
258 'F': (9,
259 [(1, 0, 2, -24.189391000000001),
260 (2, 0, 2, -1.086859),
261 (2, 1, 5, -0.41560599999999998)]),
262 'Fe': (26,
263 [(1, 0, 2, -254.225505),
264 (2, 0, 2, -29.564859999999999),
265 (2, 1, 6, -25.551766000000001),
266 (3, 0, 2, -3.3606210000000001),
267 (3, 1, 6, -2.1875230000000001),
268 (3, 2, 6, -0.29504900000000001),
269 (4, 0, 2, -0.19797799999999999)]),
270 'Fr': (87,
271 [(1, 0, 2, -3283.2633989999999),
272 (2, 0, 2, -561.73045000000002),
273 (2, 1, 6, -542.41423999999995),
274 (3, 0, 2, -137.959632),
275 (3, 1, 6, -128.607136),
276 (3, 2, 10, -111.085223),
277 (4, 0, 2, -32.861013),
278 (4, 1, 6, -28.648130999999999),
279 (4, 2, 10, -20.812462),
280 (5, 0, 2, -6.5095159999999996),
281 (5, 1, 6, -4.9732799999999999),
282 (4, 3, 14, -10.050648000000001),
283 (5, 2, 10, -2.3609909999999998),
284 (6, 0, 2, -0.84184800000000004),
285 (6, 1, 6, -0.46619699999999997),
286 (7, 0, 1, -0.076175999999999994)]),
287 'Ga': (31,
288 [(1, 0, 2, -370.17063899999999),
289 (2, 0, 2, -45.200868999999997),
290 (2, 1, 6, -40.093339),
291 (3, 0, 2, -5.2416450000000001),
292 (3, 1, 6, -3.5846659999999999),
293 (3, 2, 10, -0.73620399999999997),
294 (4, 0, 2, -0.32801900000000001),
295 (4, 1, 1, -0.101634)]),
296 'Gd': (64,
297 [(1, 0, 2, -1728.6251950000001),
298 (2, 0, 2, -275.36313000000001),
299 (2, 1, 6, -262.081616),
300 (3, 0, 2, -60.764408000000003),
301 (3, 1, 6, -54.836922000000001),
302 (3, 2, 10, -43.754556000000001),
303 (4, 0, 2, -11.986485999999999),
304 (4, 1, 6, -9.6698660000000007),
305 (4, 2, 10, -5.5318350000000001),
306 (5, 0, 2, -1.6084769999999999),
307 (5, 1, 6, -0.97874899999999998),
308 (4, 3, 7, -0.489012),
309 (5, 2, 1, -0.12722),
310 (6, 0, 2, -0.143627)]),
311 'Ge': (32,
312 [(1, 0, 2, -396.29299099999997),
313 (2, 0, 2, -49.055281999999998),
314 (2, 1, 6, -43.720129),
315 (3, 0, 2, -5.9614719999999997),
316 (3, 1, 6, -4.1948220000000003),
317 (3, 2, 10, -1.117316),
318 (4, 0, 2, -0.42652299999999999),
319 (4, 1, 2, -0.14988199999999999)]),
320 'H': (1, [(1, 0, 1, -0.23347100000000001)]),
321 'He': (2, [(1, 0, 2, -0.57042499999999996)]),
322 'Hf': (72,
323 [(1, 0, 2, -2210.6519899999998),
324 (2, 0, 2, -361.00652700000001),
325 (2, 1, 6, -345.68702300000001),
326 (3, 0, 2, -81.522812000000002),
327 (3, 1, 6, -74.452656000000005),
328 (3, 2, 10, -61.231442999999999),
329 (4, 0, 2, -15.883625),
330 (4, 1, 6, -12.971211),
331 (4, 2, 10, -7.6766379999999996),
332 (4, 3, 14, -0.87157399999999996),
333 (5, 0, 2, -2.0498280000000002),
334 (5, 1, 6, -1.2464409999999999),
335 (5, 2, 2, -0.14380499999999999),
336 (6, 0, 2, -0.166465)]),
337 'Hg': (80,
338 [(1, 0, 2, -2755.022637),
339 (2, 0, 2, -461.27864),
340 (2, 1, 6, -443.84867600000001),
341 (3, 0, 2, -108.597921),
342 (3, 1, 6, -100.328031),
343 (3, 2, 10, -84.845491999999993),
344 (4, 0, 2, -23.222920999999999),
345 (4, 1, 6, -19.636187),
346 (4, 2, 10, -13.019221),
347 (4, 3, 14, -4.1102910000000001),
348 (5, 0, 2, -3.423486),
349 (5, 1, 6, -2.2619750000000001),
350 (5, 2, 10, -0.45255200000000001),
351 (6, 0, 2, -0.20513700000000001)]),
352 'Ho': (67,
353 [(1, 0, 2, -1902.0519079999999),
354 (2, 0, 2, -305.73929399999997),
355 (2, 1, 6, -291.70099399999998),
356 (3, 0, 2, -67.785492000000005),
357 (3, 1, 6, -61.436304),
358 (3, 2, 10, -49.565995999999998),
359 (4, 0, 2, -12.985498),
360 (4, 1, 6, -10.455303000000001),
361 (4, 2, 10, -5.9061950000000003),
362 (5, 0, 2, -1.5820879999999999),
363 (5, 1, 6, -0.91946300000000003),
364 (4, 3, 11, -0.272677),
365 (6, 0, 2, -0.13384499999999999)]),
366 'I': (53,
367 [(1, 0, 2, -1161.787047),
368 (2, 0, 2, -175.073804),
369 (2, 1, 6, -164.60378800000001),
370 (3, 0, 2, -35.243350999999997),
371 (3, 1, 6, -30.831092000000002),
372 (3, 2, 10, -22.600693),
373 (4, 0, 2, -6.1158109999999999),
374 (4, 1, 6, -4.5725220000000002),
375 (4, 2, 10, -1.9381790000000001),
376 (5, 0, 2, -0.59633899999999995),
377 (5, 1, 5, -0.26790399999999998)]),
378 'In': (49,
379 [(1, 0, 2, -983.64744499999995),
380 (2, 0, 2, -144.07835700000001),
381 (2, 1, 6, -134.62884500000001),
382 (3, 0, 2, -27.220600000000001),
383 (3, 1, 6, -23.345777999999999),
384 (3, 2, 10, -16.139823),
385 (4, 0, 2, -4.0626389999999999),
386 (4, 1, 6, -2.7958319999999999),
387 (4, 2, 10, -0.73048100000000005),
388 (5, 0, 2, -0.29049700000000001),
389 (5, 1, 1, -0.101782)]),
390 'Ir': (77,
391 [(1, 0, 2, -2543.7613419999998),
392 (2, 0, 2, -422.159424),
393 (2, 1, 6, -405.52683400000001),
394 (3, 0, 2, -97.923080999999996),
395 (3, 1, 6, -90.108427000000006),
396 (3, 2, 10, -75.485027000000002),
397 (4, 0, 2, -20.29429),
398 (4, 1, 6, -16.966577999999998),
399 (4, 2, 10, -10.856593),
400 (5, 0, 2, -2.9091740000000001),
401 (4, 3, 14, -2.7383389999999999),
402 (5, 1, 6, -1.8833489999999999),
403 (5, 2, 7, -0.33518900000000001),
404 (6, 0, 2, -0.19551099999999999)]),
405 'K': (19,
406 [(1, 0, 2, -128.41495699999999),
407 (2, 0, 2, -12.839001),
408 (2, 1, 6, -10.283851),
409 (3, 0, 2, -1.2818970000000001),
410 (3, 1, 6, -0.69377599999999995),
411 (4, 0, 1, -0.088815000000000005)]),
412 'Kr': (36,
413 [(1, 0, 2, -509.98298899999998),
414 (2, 0, 2, -66.285953000000006),
415 (2, 1, 6, -60.017327999999999),
416 (3, 0, 2, -9.3151919999999997),
417 (3, 1, 6, -7.0866340000000001),
418 (3, 2, 10, -3.074109),
419 (4, 0, 2, -0.82057400000000003),
420 (4, 1, 6, -0.34633999999999998)]),
421 'La': (57,
422 [(1, 0, 2, -1355.6224460000001),
423 (2, 0, 2, -209.83115100000001),
424 (2, 1, 6, -198.325243),
425 (3, 0, 2, -44.856282999999998),
426 (3, 1, 6, -39.895837999999998),
427 (3, 2, 10, -30.626695999999999),
428 (4, 0, 2, -9.0005430000000004),
429 (4, 1, 6, -7.1677239999999998),
430 (4, 2, 10, -3.9580099999999998),
431 (5, 0, 2, -1.3249359999999999),
432 (5, 1, 6, -0.82449799999999995),
433 (5, 2, 1, -0.14108499999999999),
434 (6, 0, 2, -0.13223299999999999)]),
435 'Li': (3, [(1, 0, 2, -1.8785639999999999), (2, 0, 1, -0.10553999999999999)]),
436 'Lu': (71,
437 [(1, 0, 2, -2146.8853509999999),
438 (2, 0, 2, -349.39049199999999),
439 (2, 1, 6, -334.33090199999998),
440 (3, 0, 2, -78.462397999999993),
441 (3, 1, 6, -71.538779000000005),
442 (3, 2, 10, -58.592981999999999),
443 (4, 0, 2, -15.08337),
444 (4, 1, 6, -12.250904),
445 (4, 2, 10, -7.1133639999999998),
446 (5, 0, 2, -1.8720859999999999),
447 (5, 1, 6, -1.111991),
448 (4, 3, 14, -0.56809600000000005),
449 (5, 2, 1, -0.103686),
450 (6, 0, 2, -0.155112)]),
451 'Mg': (12,
452 [(1, 0, 2, -45.973166999999997),
453 (2, 0, 2, -2.9037459999999999),
454 (2, 1, 6, -1.7189700000000001),
455 (3, 0, 2, -0.175427)]),
456 'Mn': (25,
457 [(1, 0, 2, -233.696912),
458 (2, 0, 2, -26.866645999999999),
459 (2, 1, 6, -23.066296999999999),
460 (3, 0, 2, -3.0766369999999998),
461 (3, 1, 6, -1.9914499999999999),
462 (3, 2, 5, -0.26654),
463 (4, 0, 2, -0.191136)]),
464 'Mo': (42,
465 [(1, 0, 2, -709.23211900000001),
466 (2, 0, 2, -98.503637999999995),
467 (2, 1, 6, -90.791540999999995),
468 (3, 0, 2, -16.681545),
469 (3, 1, 6, -13.71481),
470 (3, 2, 10, -8.2577210000000001),
471 (4, 0, 2, -2.2348240000000001),
472 (4, 1, 6, -1.39005),
473 (4, 2, 5, -0.15334700000000001),
474 (5, 0, 1, -0.14788000000000001)]),
475 'N': (7,
476 [(1, 0, 2, -14.011501000000001),
477 (2, 0, 2, -0.67615099999999995),
478 (2, 1, 3, -0.26629700000000001)]),
479 'Na': (11,
480 [(1, 0, 2, -37.719974999999998),
481 (2, 0, 2, -2.0634009999999998),
482 (2, 1, 6, -1.0606359999999999),
483 (3, 0, 1, -0.10341500000000001)]),
484 'Nb': (41,
485 [(1, 0, 2, -673.76252999999997),
486 (2, 0, 2, -92.740859999999998),
487 (2, 1, 6, -85.272175000000004),
488 (3, 0, 2, -15.393727),
489 (3, 1, 6, -12.552854999999999),
490 (3, 2, 10, -7.3398389999999996),
491 (4, 0, 2, -2.0366930000000001),
492 (4, 1, 6, -1.250049),
493 (4, 2, 4, -0.125252),
494 (5, 0, 1, -0.14427200000000001)]),
495 'Nd': (60,
496 [(1, 0, 2, -1509.6989550000001),
497 (2, 0, 2, -236.613572),
498 (2, 1, 6, -224.35181600000001),
499 (3, 0, 2, -51.161262999999998),
500 (3, 1, 6, -45.791218999999998),
501 (3, 2, 10, -35.754514999999998),
502 (4, 0, 2, -10.000890999999999),
503 (4, 1, 6, -7.9678199999999997),
504 (4, 2, 10, -4.377027),
505 (5, 0, 2, -1.3349340000000001),
506 (5, 1, 6, -0.79850299999999996),
507 (4, 3, 4, -0.179508),
508 (6, 0, 2, -0.12579599999999999)]),
509 'Ne': (10,
510 [(1, 0, 2, -30.305855000000001),
511 (2, 0, 2, -1.3228089999999999),
512 (2, 1, 6, -0.49803399999999998)]),
513 'Ni': (28,
514 [(1, 0, 2, -297.87082400000003),
515 (2, 0, 2, -35.312111999999999),
516 (2, 1, 6, -30.868027000000001),
517 (3, 0, 2, -3.950717),
518 (3, 1, 6, -2.5941580000000002),
519 (3, 2, 8, -0.34869899999999998),
520 (4, 0, 2, -0.21076400000000001)]),
521 'O': (8,
522 [(1, 0, 2, -18.758244999999999),
523 (2, 0, 2, -0.87136199999999997),
524 (2, 1, 4, -0.33838099999999999)]),
525 'Os': (76,
526 [(1, 0, 2, -2475.238617),
527 (2, 0, 2, -409.52239600000001),
528 (2, 1, 6, -393.15408000000002),
529 (3, 0, 2, -94.501323999999997),
530 (3, 1, 6, -86.837046999999998),
531 (3, 2, 10, -72.497183000000007),
532 (4, 0, 2, -19.362527),
533 (4, 1, 6, -16.119671),
534 (4, 2, 10, -10.176081999999999),
535 (5, 0, 2, -2.7382930000000001),
536 (4, 3, 14, -2.3211750000000002),
537 (5, 1, 6, -1.757404),
538 (5, 2, 6, -0.29679100000000003),
539 (6, 0, 2, -0.19148899999999999)]),
540 'P': (15,
541 [(1, 0, 2, -76.061897000000002),
542 (2, 0, 2, -6.3293460000000001),
543 (2, 1, 6, -4.5766169999999997),
544 (3, 0, 2, -0.51236400000000004),
545 (3, 1, 3, -0.20608000000000001)]),
546 'Pa': (91,
547 [(1, 0, 2, -3606.3336290000002),
548 (2, 0, 2, -623.87043100000005),
549 (2, 1, 6, -603.47027800000001),
550 (3, 0, 2, -156.46674200000001),
551 (3, 1, 6, -146.48567800000001),
552 (3, 2, 10, -127.78116799999999),
553 (4, 0, 2, -39.064506999999999),
554 (4, 1, 6, -34.482930000000003),
555 (4, 2, 10, -25.933121),
556 (5, 0, 2, -8.4634630000000008),
557 (5, 1, 6, -6.7098209999999998),
558 (4, 3, 14, -14.105746999999999),
559 (5, 2, 10, -3.6599279999999998),
560 (6, 0, 2, -1.2872319999999999),
561 (6, 1, 6, -0.79975600000000002),
562 (5, 3, 2, -0.31681300000000001),
563 (6, 2, 1, -0.142481),
564 (7, 0, 2, -0.12965299999999999)]),
565 'Pb': (82,
566 [(1, 0, 2, -2901.0780610000002),
567 (2, 0, 2, -488.84333500000002),
568 (2, 1, 6, -470.87778500000002),
569 (3, 0, 2, -116.52685200000001),
570 (3, 1, 6, -107.950391),
571 (3, 2, 10, -91.889923999999993),
572 (4, 0, 2, -25.753329999999998),
573 (4, 1, 6, -21.990563999999999),
574 (4, 2, 10, -15.030025999999999),
575 (5, 0, 2, -4.2067969999999999),
576 (5, 1, 6, -2.9416570000000002),
577 (4, 3, 14, -5.5925320000000003),
578 (5, 2, 10, -0.902393),
579 (6, 0, 2, -0.35718699999999998),
580 (6, 1, 2, -0.14183100000000001)]),
581 'Pd': (46,
582 [(1, 0, 2, -860.13490899999999),
583 (2, 0, 2, -123.10507800000001),
584 (2, 1, 6, -114.408286),
585 (3, 0, 2, -22.060898000000002),
586 (3, 1, 6, -18.580798000000001),
587 (3, 2, 10, -12.132197),
588 (4, 0, 2, -2.889173),
589 (4, 1, 6, -1.815215),
590 (4, 2, 10, -0.160771)]),
591 'Pm': (61,
592 [(1, 0, 2, -1562.980284),
593 (2, 0, 2, -245.97054800000001),
594 (2, 1, 6, -233.45511400000001),
595 (3, 0, 2, -53.429310999999998),
596 (3, 1, 6, -47.921132),
597 (3, 2, 10, -37.625433000000001),
598 (4, 0, 2, -10.422756),
599 (4, 1, 6, -8.3204949999999993),
600 (4, 2, 10, -4.5968220000000004),
601 (5, 0, 2, -1.3722650000000001),
602 (5, 1, 6, -0.81770200000000004),
603 (4, 3, 5, -0.200159),
604 (6, 0, 2, -0.127053)]),
605 'Po': (84,
606 [(1, 0, 2, -3050.988417),
607 (2, 0, 2, -517.27584300000001),
608 (2, 1, 6, -498.77192000000002),
609 (3, 0, 2, -124.783683),
610 (3, 1, 6, -115.89838399999999),
611 (3, 2, 10, -99.256067999999999),
612 (4, 0, 2, -28.422540000000001),
613 (4, 1, 6, -24.481337),
614 (4, 2, 10, -17.173307000000001),
615 (5, 0, 2, -5.0274470000000004),
616 (5, 1, 6, -3.6553819999999999),
617 (4, 3, 14, -7.206499),
618 (5, 2, 10, -1.386458),
619 (6, 0, 2, -0.49352800000000002),
620 (6, 1, 4, -0.217889)]),
621 'Pr': (59,
622 [(1, 0, 2, -1457.3380669999999),
623 (2, 0, 2, -227.42636300000001),
624 (2, 1, 6, -215.41831300000001),
625 (3, 0, 2, -48.924993999999998),
626 (3, 1, 6, -43.692548000000002),
627 (3, 2, 10, -33.913995999999997),
628 (4, 0, 2, -9.5774469999999994),
629 (4, 1, 6, -7.6131080000000004),
630 (4, 2, 10, -4.1542279999999998),
631 (5, 0, 2, -1.296106),
632 (5, 1, 6, -0.77804600000000002),
633 (4, 3, 3, -0.155138),
634 (6, 0, 2, -0.12446500000000001)]),
635 'Pt': (78,
636 [(1, 0, 2, -2613.096532),
637 (2, 0, 2, -434.858003),
638 (2, 1, 6, -417.96053000000001),
639 (3, 0, 2, -101.274869),
640 (3, 1, 6, -93.309107999999995),
641 (3, 2, 10, -78.400271000000004),
642 (4, 0, 2, -21.110651000000001),
643 (4, 1, 6, -17.697296999999999),
644 (4, 2, 10, -11.419476),
645 (5, 0, 2, -2.950526),
646 (4, 3, 14, -3.038049),
647 (5, 1, 6, -1.8842559999999999),
648 (5, 2, 9, -0.27363399999999999),
649 (6, 0, 1, -0.16130800000000001)]),
650 'Ra': (88,
651 [(1, 0, 2, -3362.7365629999999),
652 (2, 0, 2, -577.10120800000004),
653 (2, 1, 6, -557.51321399999995),
654 (3, 0, 2, -142.63242600000001),
655 (3, 1, 6, -133.12325000000001),
656 (3, 2, 10, -115.306476),
657 (4, 0, 2, -34.525627999999998),
658 (4, 1, 6, -30.221208000000001),
659 (4, 2, 10, -22.208124999999999),
660 (5, 0, 2, -7.1391369999999998),
661 (5, 1, 6, -5.5472029999999997),
662 (4, 3, 14, -11.181066),
663 (5, 2, 10, -2.8198530000000002),
664 (6, 0, 2, -1.05135),
665 (6, 1, 6, -0.63467399999999996),
666 (7, 0, 2, -0.113732)]),
667 'Rb': (37,
668 [(1, 0, 2, -540.95711500000004),
669 (2, 0, 2, -71.291201999999998),
670 (2, 1, 6, -64.784678),
671 (3, 0, 2, -10.513861),
672 (3, 1, 6, -8.1654160000000005),
673 (3, 2, 10, -3.915508),
674 (4, 0, 2, -1.135051),
675 (4, 1, 6, -0.59216999999999997),
676 (5, 0, 1, -0.085375000000000006)]),
677 'Re': (75,
678 [(1, 0, 2, -2407.6655719999999),
679 (2, 0, 2, -397.08770700000002),
680 (2, 1, 6, -380.98286899999999),
681 (3, 0, 2, -91.149192999999997),
682 (3, 1, 6, -83.634578000000005),
683 (3, 2, 10, -69.576759999999993),
684 (4, 0, 2, -18.454325000000001),
685 (4, 1, 6, -15.295495000000001),
686 (4, 2, 10, -9.5168160000000004),
687 (5, 0, 2, -2.567348),
688 (4, 3, 14, -1.9250799999999999),
689 (5, 1, 6, -1.631227),
690 (5, 2, 5, -0.25863900000000001),
691 (6, 0, 2, -0.186859)]),
692 'Rh': (45,
693 [(1, 0, 2, -821.13677299999995),
694 (2, 0, 2, -116.80695),
695 (2, 1, 6, -108.357665),
696 (3, 0, 2, -20.765602999999999),
697 (3, 1, 6, -17.415299000000001),
698 (3, 2, 10, -11.21725),
699 (4, 0, 2, -2.8255050000000002),
700 (4, 1, 6, -1.8064560000000001),
701 (4, 2, 8, -0.239422),
702 (5, 0, 1, -0.15462400000000001)]),
703 'Rn': (86,
704 [(1, 0, 2, -3204.756288),
705 (2, 0, 2, -546.57795999999996),
706 (2, 1, 6, -527.53302499999995),
707 (3, 0, 2, -133.36914400000001),
708 (3, 1, 6, -124.17286199999999),
709 (3, 2, 10, -106.94500600000001),
710 (4, 0, 2, -31.230803999999999),
711 (4, 1, 6, -27.108985000000001),
712 (4, 2, 10, -19.449994),
713 (5, 0, 2, -5.8896829999999998),
714 (5, 1, 6, -4.4087019999999999),
715 (4, 3, 14, -8.9533179999999994),
716 (5, 2, 10, -1.9113290000000001),
717 (6, 0, 2, -0.62656999999999996),
718 (6, 1, 6, -0.29318)]),
719 'Ru': (44,
720 [(1, 0, 2, -782.91862100000003),
721 (2, 0, 2, -110.53605399999999),
722 (2, 1, 6, -102.33364899999999),
723 (3, 0, 2, -19.366692),
724 (3, 1, 6, -16.145216999999999),
725 (3, 2, 10, -10.195668),
726 (4, 0, 2, -2.6283629999999998),
727 (4, 1, 6, -1.6675489999999999),
728 (4, 2, 7, -0.21037500000000001),
729 (5, 0, 1, -0.152834)]),
730 'S': (16,
731 [(1, 0, 2, -87.789936999999995),
732 (2, 0, 2, -7.6999399999999998),
733 (2, 1, 6, -5.7512569999999998),
734 (3, 0, 2, -0.63091200000000003),
735 (3, 1, 4, -0.26167600000000002)]),
736 'Sb': (51,
737 [(1, 0, 2, -1070.8234950000001),
738 (2, 0, 2, -159.17174499999999),
739 (2, 1, 6, -149.214271),
740 (3, 0, 2, -31.098241999999999),
741 (3, 1, 6, -26.956184),
742 (3, 2, 10, -19.239895000000001),
743 (4, 0, 2, -5.0496400000000001),
744 (4, 1, 6, -3.646579),
745 (4, 2, 10, -1.2973380000000001),
746 (5, 0, 2, -0.44560499999999997),
747 (5, 1, 3, -0.18562300000000001)]),
748 'Sc': (21,
749 [(1, 0, 2, -160.18410900000001),
750 (2, 0, 2, -17.206464),
751 (2, 1, 6, -14.240005999999999),
752 (3, 0, 2, -1.988378),
753 (3, 1, 6, -1.2331650000000001),
754 (3, 2, 1, -0.13108),
755 (4, 0, 2, -0.15647800000000001)]),
756 'Se': (34,
757 [(1, 0, 2, -451.30025799999999),
758 (2, 0, 2, -57.311948000000001),
759 (2, 1, 6, -51.514387999999997),
760 (3, 0, 2, -7.547186),
761 (3, 1, 6, -5.5535170000000003),
762 (3, 2, 10, -2.0113919999999998),
763 (4, 0, 2, -0.62124800000000002),
764 (4, 1, 4, -0.245806)]),
765 'Si': (14,
766 [(1, 0, 2, -65.184426000000002),
767 (2, 0, 2, -5.075056),
768 (2, 1, 6, -3.5149379999999999),
769 (3, 0, 2, -0.39813900000000002),
770 (3, 1, 2, -0.15329300000000001)]),
771 'Sm': (62,
772 [(1, 0, 2, -1617.1834260000001),
773 (2, 0, 2, -255.49884599999999),
774 (2, 1, 6, -242.729726),
775 (3, 0, 2, -55.731133),
776 (3, 1, 6, -50.08426),
777 (3, 2, 10, -39.528655999999998),
778 (4, 0, 2, -10.844666999999999),
779 (4, 1, 6, -8.6726849999999995),
780 (4, 2, 10, -4.814978),
781 (5, 0, 2, -1.408552),
782 (5, 1, 6, -0.83598700000000004),
783 (4, 3, 6, -0.21776000000000001),
784 (6, 0, 2, -0.12825900000000001)]),
785 'Sn': (50,
786 [(1, 0, 2, -1026.7621690000001),
787 (2, 0, 2, -151.523991),
788 (2, 1, 6, -141.82109299999999),
789 (3, 0, 2, -29.125969000000001),
790 (3, 1, 6, -25.117913000000001),
791 (3, 2, 10, -17.657276),
792 (4, 0, 2, -4.546335),
793 (4, 1, 6, -3.2119979999999999),
794 (4, 2, 10, -1.0049520000000001),
795 (5, 0, 2, -0.36934899999999998),
796 (5, 1, 2, -0.14445)]),
797 'Sr': (38,
798 [(1, 0, 2, -572.87016900000003),
799 (2, 0, 2, -76.491822999999997),
800 (2, 1, 6, -69.745941000000002),
801 (3, 0, 2, -11.771585),
802 (3, 1, 6, -9.3018630000000009),
803 (3, 2, 10, -4.8134980000000001),
804 (4, 0, 2, -1.455317),
805 (4, 1, 6, -0.84448900000000005),
806 (5, 0, 2, -0.13179299999999999)]),
807 'Ta': (73,
808 [(1, 0, 2, -2275.3713870000001),
809 (2, 0, 2, -372.82872400000002),
810 (2, 1, 6, -357.248334),
811 (3, 0, 2, -84.658467000000002),
812 (3, 1, 6, -77.440942000000007),
813 (3, 2, 10, -63.942520999999999),
814 (4, 0, 2, -16.713336999999999),
815 (4, 1, 6, -13.719810000000001),
816 (4, 2, 10, -8.2658480000000001),
817 (4, 3, 14, -1.1993469999999999),
818 (5, 0, 2, -2.2238069999999999),
819 (5, 1, 6, -1.37653),
820 (5, 2, 3, -0.18246399999999999),
821 (6, 0, 2, -0.174814)]),
822 'Tb': (65,
823 [(1, 0, 2, -1785.331942),
824 (2, 0, 2, -285.121013),
825 (2, 1, 6, -271.59058499999998),
826 (3, 0, 2, -62.851562999999999),
827 (3, 1, 6, -56.785113000000003),
828 (3, 2, 10, -45.443863),
829 (4, 0, 2, -12.120486),
830 (4, 1, 6, -9.7356370000000005),
831 (4, 2, 10, -5.4676619999999998),
832 (5, 0, 2, -1.5136689999999999),
833 (5, 1, 6, -0.88722999999999996),
834 (4, 3, 9, -0.25631100000000001),
835 (6, 0, 2, -0.13167699999999999)]),
836 'Tc': (43,
837 [(1, 0, 2, -745.74202400000001),
838 (2, 0, 2, -104.567508),
839 (2, 1, 6, -96.610209999999995),
840 (3, 0, 2, -18.135303),
841 (3, 1, 6, -15.041738),
842 (3, 2, 10, -9.3398599999999998),
843 (4, 0, 2, -2.5507119999999999),
844 (4, 1, 6, -1.64323),
845 (4, 2, 5, -0.270262),
846 (5, 0, 2, -0.18363599999999999)]),
847 'Te': (52,
848 [(1, 0, 2, -1115.831819),
849 (2, 0, 2, -167.02177599999999),
850 (2, 1, 6, -156.808583),
851 (3, 0, 2, -33.137484999999998),
852 (3, 1, 6, -28.860685),
853 (3, 2, 10, -20.887801),
854 (4, 0, 2, -5.5728460000000002),
855 (4, 1, 6, -4.1000839999999998),
856 (4, 2, 10, -1.6083810000000001),
857 (5, 0, 2, -0.52099700000000004),
858 (5, 1, 4, -0.22659399999999999)]),
859 'Th': (90,
860 [(1, 0, 2, -3524.4390520000002),
861 (2, 0, 2, -608.35095799999999),
862 (2, 1, 6, -588.21811200000002),
863 (3, 0, 2, -152.07974100000001),
864 (3, 1, 6, -142.25581),
865 (3, 2, 10, -123.846396),
866 (4, 0, 2, -37.814093999999997),
867 (4, 1, 6, -33.325251999999999),
868 (4, 2, 10, -24.955183999999999),
869 (5, 0, 2, -8.2870570000000008),
870 (5, 1, 6, -6.5828100000000003),
871 (4, 3, 14, -13.397389),
872 (5, 2, 10, -3.6257290000000002),
873 (6, 0, 2, -1.333769),
874 (6, 1, 6, -0.84692100000000003),
875 (6, 2, 2, -0.17289599999999999),
876 (7, 0, 2, -0.13587199999999999)]),
877 'Ti': (22,
878 [(1, 0, 2, -177.27664300000001),
879 (2, 0, 2, -19.457901),
880 (2, 1, 6, -16.285339),
881 (3, 0, 2, -2.2580070000000001),
882 (3, 1, 6, -1.422947),
883 (3, 2, 2, -0.17000999999999999),
884 (4, 0, 2, -0.167106)]),
885 'Tl': (81,
886 [(1, 0, 2, -2827.5694079999998),
887 (2, 0, 2, -474.95336800000001),
888 (2, 1, 6, -457.25597099999999),
889 (3, 0, 2, -112.52218000000001),
890 (3, 1, 6, -104.099296),
891 (3, 2, 10, -88.328299000000001),
892 (4, 0, 2, -24.471512000000001),
893 (4, 1, 6, -20.797077999999999),
894 (4, 2, 10, -14.008848),
895 (5, 0, 2, -3.811512),
896 (5, 1, 6, -2.5987300000000002),
897 (4, 3, 14, -4.8357469999999996),
898 (5, 2, 10, -0.67454400000000003),
899 (6, 0, 2, -0.28502),
900 (6, 1, 1, -0.101507)]),
901 'Tm': (69,
902 [(1, 0, 2, -2022.4716080000001),
903 (2, 0, 2, -327.05712),
904 (2, 1, 6, -312.51060799999999),
905 (3, 0, 2, -72.873752999999994),
906 (3, 1, 6, -66.239338000000004),
907 (3, 2, 10, -53.835493999999997),
908 (4, 0, 2, -13.865665),
909 (4, 1, 6, -11.187151),
910 (4, 2, 10, -6.3503069999999999),
911 (5, 0, 2, -1.6499900000000001),
912 (5, 1, 6, -0.95074800000000004),
913 (4, 3, 13, -0.28311999999999998),
914 (6, 0, 2, -0.13595299999999999)]),
915 'U': (92,
916 [(1, 0, 2, -3689.355141),
917 (2, 0, 2, -639.778728),
918 (2, 1, 6, -619.10855000000004),
919 (3, 0, 2, -161.11807300000001),
920 (3, 1, 6, -150.97898000000001),
921 (3, 2, 10, -131.97735800000001),
922 (4, 0, 2, -40.528084),
923 (4, 1, 6, -35.853321000000001),
924 (4, 2, 10, -27.123211999999999),
925 (5, 0, 2, -8.8240890000000007),
926 (5, 1, 6, -7.0180920000000002),
927 (4, 3, 14, -15.02746),
928 (5, 2, 10, -3.8661750000000001),
929 (6, 0, 2, -1.325976),
930 (6, 1, 6, -0.82253799999999999),
931 (5, 3, 3, -0.36654300000000001),
932 (6, 2, 1, -0.14319000000000001),
933 (7, 0, 2, -0.13094800000000001)]),
934 'V': (23,
935 [(1, 0, 2, -195.22401400000001),
936 (2, 0, 2, -21.815346000000002),
937 (2, 1, 6, -18.435189000000001),
938 (3, 0, 2, -2.526904),
939 (3, 1, 6, -1.6105160000000001),
940 (3, 2, 3, -0.20463400000000001),
941 (4, 0, 2, -0.17596800000000001)]),
942 'W': (74,
943 [(1, 0, 2, -2341.0428870000001),
944 (2, 0, 2, -384.856157),
945 (2, 1, 6, -369.01397300000002),
946 (3, 0, 2, -87.867791999999994),
947 (3, 1, 6, -80.502101999999994),
948 (3, 2, 10, -66.724787000000006),
949 (4, 0, 2, -17.570796999999999),
950 (4, 1, 6, -14.495101999999999),
951 (4, 2, 10, -8.8796929999999996),
952 (4, 3, 14, -1.550835),
953 (5, 0, 2, -2.3960180000000002),
954 (5, 1, 6, -1.5044569999999999),
955 (5, 2, 4, -0.22060299999999999),
956 (6, 0, 2, -0.18141299999999999)]),
957 'Xe': (54,
958 [(1, 0, 2, -1208.688993),
959 (2, 0, 2, -183.327495),
960 (2, 1, 6, -172.599583),
961 (3, 0, 2, -37.415453999999997),
962 (3, 1, 6, -32.867041999999998),
963 (3, 2, 10, -24.378229999999999),
964 (4, 0, 2, -6.6783400000000004),
965 (4, 1, 6, -5.0638019999999999),
966 (4, 2, 10, -2.2866659999999999),
967 (5, 0, 2, -0.67208599999999996),
968 (5, 1, 6, -0.30983500000000003)]),
969 'Y': (39,
970 [(1, 0, 2, -605.631981),
971 (2, 0, 2, -81.789102),
972 (2, 1, 6, -74.803201000000001),
973 (3, 0, 2, -12.992217),
974 (3, 1, 6, -10.399926000000001),
975 (3, 2, 10, -5.6714989999999998),
976 (4, 0, 2, -1.6971240000000001),
977 (4, 1, 6, -1.0244899999999999),
978 (4, 2, 1, -0.108691),
979 (5, 0, 2, -0.150727)]),
980 'Yb': (70,
981 [(1, 0, 2, -2084.0693889999998),
982 (2, 0, 2, -337.97897599999999),
983 (2, 1, 6, -323.17821900000001),
984 (3, 0, 2, -75.47663),
985 (3, 1, 6, -68.698655000000002),
986 (3, 2, 10, -56.026314999999997),
987 (4, 0, 2, -14.312075999999999),
988 (4, 1, 6, -11.558246),
989 (4, 2, 10, -6.5749630000000003),
990 (5, 0, 2, -1.683886),
991 (5, 1, 6, -0.96613700000000002),
992 (4, 3, 14, -0.286408),
993 (6, 0, 2, -0.136989)]),
994 'Zn': (30,
995 [(1, 0, 2, -344.96975600000002),
996 (2, 0, 2, -41.531323),
997 (2, 1, 6, -36.648764999999997),
998 (3, 0, 2, -4.5730409999999999),
999 (3, 1, 6, -3.0223629999999999),
1000 (3, 2, 10, -0.39894400000000002),
1001 (4, 0, 2, -0.22272500000000001)]),
1002 'Zr': (40,
1003 [(1, 0, 2, -639.292236),
1004 (2, 0, 2, -87.237061999999995),
1005 (2, 1, 6, -80.010042999999996),
1006 (3, 0, 2, -14.230432),
1007 (3, 1, 6, -11.514415),
1008 (3, 2, 10, -6.5446429999999998),
1009 (4, 0, 2, -1.918971),
1010 (4, 1, 6, -1.1865969999999999),
1011 (4, 2, 2, -0.150673),
1012 (5, 0, 2, -0.16239100000000001)])}
1014# End of computer generated code:
1016# add missing elements 93-102, based on U (92)
1017configurations.update({'Np': (93, copy.deepcopy(configurations['U'])[1])})
1018configurations['Np'][1][15] = (5, 3, 4, -0.36654300000000001)
1019configurations.update({'Pu': (94, copy.deepcopy(configurations['U'])[1])})
1020configurations['Pu'][1][15] = (5, 3, 6, -0.36654300000000001)
1021configurations['Pu'][1][16] = (6, 2, 0, -0.14319000000000001)
1022configurations.update({'Am': (95, copy.deepcopy(configurations['U'])[1])})
1023configurations['Am'][1][15] = (5, 3, 7, -0.36654300000000001)
1024configurations['Am'][1][16] = (6, 2, 0, -0.14319000000000001)
1025configurations.update({'Cm': (96, copy.deepcopy(configurations['U'])[1])})
1026configurations['Cm'][1][15] = (5, 3, 7, -0.36654300000000001)
1027configurations.update({'Bk': (97, copy.deepcopy(configurations['U'])[1])})
1028configurations['Bk'][1][15] = (5, 3, 9, -0.36654300000000001)
1029configurations['Bk'][1][16] = (6, 2, 0, -0.14319000000000001)
1030configurations.update({'Cf': (98, copy.deepcopy(configurations['U'])[1])})
1031configurations['Cf'][1][15] = (5, 3, 10, -0.36654300000000001)
1032configurations['Cf'][1][16] = (6, 2, 0, -0.14319000000000001)
1033configurations.update({'Es': (99, copy.deepcopy(configurations['U'])[1])})
1034configurations['Es'][1][15] = (5, 3, 11, -0.36654300000000001)
1035configurations['Es'][1][16] = (6, 2, 0, -0.14319000000000001)
1036configurations.update({'Fm': (100, copy.deepcopy(configurations['U'])[1])})
1037configurations['Fm'][1][15] = (5, 3, 12, -0.36654300000000001)
1038configurations['Fm'][1][16] = (6, 2, 0, -0.14319000000000001)
1039configurations.update({'Md': (101, copy.deepcopy(configurations['U'])[1])})
1040configurations['Md'][1][15] = (5, 3, 13, -0.36654300000000001)
1041configurations['Md'][1][16] = (6, 2, 0, -0.14319000000000001)
1042configurations.update({'No': (102, copy.deepcopy(configurations['U'])[1])})
1043configurations['No'][1][15] = (5, 3, 14, -0.36654300000000001)
1044configurations['No'][1][16] = (6, 2, 0, -0.14319000000000001)
1047parameters: Dict[str, Dict[str, Any]] = {
1048 'H' : {'rcut': 0.9},
1049 'He': {'rcut': 1.5},
1050 'Li': {'core': '[He]', 'rcut': 2.0},
1051 'Be': {'core': '[He]', 'rcut': 1.5},
1052 'B' : {'core': '[He]', 'rcut': 1.2},
1053 'C' : {'core': '[He]', 'rcut': 1.2},
1054 'N' : {'core': '[He]', 'rcut': [1.14, 1.00, 1.09],
1055 'vbar': ('f', 1.12), 'rcutcomp': 1.09, 'filter': (0.37, 1.80)},
1056 'O' : {'core': '[He]', 'rcut': [1.30, 1.13, 1.17],
1057 'vbar': ('f', 1.30), 'rcutcomp': 1.26, 'filter': (0.43, 1.66)},
1058 'F' : {'core': '[He]', 'rcut': 1.2},
1059 'Ne': {'core': '[He]', 'rcut': 1.8},
1060 'Na': {'core': '[He]2s', 'rcut': [2.27, 2.30, 2.34],
1061 'vbar': ('f', 2.33), 'rcutcomp': 2.23,
1062 'filter': (0.56, 1.72),
1063 'empty_states': '3p'},
1064 'Mg': {'core': '[He]', 'rcut': [2.06, 2.05, 1.96],
1065 'vbar': ('f', 2.00), 'rcutcomp': 1.95,
1066 'filter': (0.58, 1.68),
1067 'empty_states': '3p'},
1068 'Al': {'core': '[Ne]', 'rcut': 2.05},
1069 'Si': {'core': '[Ne]', 'rcut': 2.0},
1070 'P' : {'core': '[Ne]', 'rcut': 1.8},
1071 'S' : {'core': '[Ne]', 'rcut': [1.84, 1.85, 1.70],
1072 'vbar': ('f', 1.72), 'rcutcomp': 1.43,
1073 'filter': (0.50, 1.80)},
1074 'Cl': {'core': '[Ne]', 'rcut': 1.5},
1075 'Ar': {'core': '[Ne]', 'rcut': 1.6},
1076 'K' : {'core': '[Ne]', 'rcut': [2.12, 2.09, 1.77],
1077 'vbar': ('f', 2.07), 'rcutcomp': 2.09,
1078 'filter': (0.60, 1.68)},
1079 'Ca': {'core': '[Ne]', 'rcut': [2.22, 2.18, 1.77],
1080 'vbar': ('f', 2.16), 'rcutcomp': 2.20,
1081 'filter': (0.57, 1.77)},
1082 'Sc': {'core': '[Ne]', 'rcut': [2.32, 2.42, 2.26],
1083 'vbar': ('f', 2.26), 'rcutcomp': 2.32,
1084 'filter': (0.62, 1.66),
1085 'empty_states': '4p'},
1086 'Ti': {'core': '[Ne]', 'rcut': [2.4, 2.0, 2.0],
1087 'vbar': ('f', 1.8), 'rcutcomp': 2.3, 'empty_states': '4p'},
1088 'V' : {'core': '[Ne]', 'rcut': [2.37, 2.42, 2.21],
1089 'vbar': ('f', 2.31), 'rcutcomp': 2.24,
1090 'filter': (0.62, 1.66),
1091 'empty_states': '4p'},
1092 'Cr': {'core': '[Ar]', 'rcut': [2.2, 2.3, 2.1]},
1093 'Mn': {'core': '[Ne]', 'rcut': [2.41, 2.42, 2.15],
1094 'vbar': ('f', 2.35), 'rcutcomp': 2.29,
1095 'filter': (0.64, 1.66),
1096 'empty_states': '4p'},
1097 'Fe': {'core': '[Ar]', 'rcut': [2.2, 2.0, 2.0]},
1098 'Co': {'core': '[Ar]', 'rcut': [1.9, 2.0, 1.9]},
1099 'Ni': {'core': '[Ne]3s', 'rcut': [2.20, 2.28, 2.15],
1100 'vbar': ('f', 2.22), 'rcutcomp': 2.18,
1101 'filter': (0.62, 1.76),
1102 'empty_states': '4p'},
1103 'Cu': {'core': '[Ar]', 'rcut': [2.2, 2.2, 2.0]},
1104 'Zn': {'core': '[Ar]', 'rcut': [2.43, 2.40, 2.23],
1105 'vbar': ('f', 2.26), 'rcutcomp': 2.20,
1106 'filter': (0.64, 1.65)},
1107 'Ga': {'core': '[Ar]3d', 'rcut': 2.2},
1108 'Ge': {'core': '[Ar]3d', 'rcut': 1.9},
1109 'As': {'core': '[Ar]3d', 'rcut': 2.0},
1110 'Se': {'core': '[Ar]3d', 'rcut': [1.6, 1.9]},
1111 'Br': {'core': '[Ar]3d', 'rcut': 2.1},
1112 'Kr': {'core': '[Ar]3d', 'rcut': 2.2},
1113 'Rb': {'core': '[Ar]3d', 'rcut': [2.6, 2.4, 2.3]},
1114 'Sr': {'core': '[Ar]3d', 'rcut': [2.44, 2.44, 2.37],
1115 'vbar': ('f', 2.40), 'rcutcomp': 2.37,
1116 'filter': (0.62, 1.83)},
1117 'Y': {'core': '[Ar]3d', 'rcut': [2.51, 2.49, 2.43],
1118 'vbar': ('f', 2.45), 'rcutcomp': 2.41,
1119 'filter': (0.63, 1.78),
1120 'empty_states': '5p'},
1121 'Zr': {'core': '[Ar]3d', 'rcut': [2.50, 2.52, 2.35],
1122 'vbar': ('f', 2.40), 'rcutcomp': 2.37,
1123 'filter': (0.55, 1.78),
1124 'empty_states': '5p'},
1125 'Nb': {'core': '[Ar]3d', 'rcut': [2.50, 2.50, 2.35],
1126 'vbar': ('f', 2.41), 'rcutcomp': 2.40,
1127 'filter': (0.64, 1.76),
1128 'empty_states': '5p'},
1129 'Mo': {'core': '[Ar]3d', 'rcut': [2.34, 2.45, 2.45],
1130 'vbar': ('f', 2.34), 'rcutcomp': 2.27,
1131 'filter': (0.64, 1.65),
1132 'empty_states': '5p'},
1133#'Tc': Radioactive
1134 'Ru': {'core': '[Ar]3d', 'rcut': [2.42, 2.43, 2.37],
1135 'vbar': ('f', 2.42), 'rcutcomp': 2.33,
1136 'filter': (0.56, 1.66),
1137 'empty_states': '5p'},
1138 'Rh': {'core': '[Ar]3d4s', 'rcut': [2.40, 2.61, 2.35],
1139 'vbar': ('f', 2.39), 'rcutcomp': 2.29,
1140 'filter': (0.60, 1.78),
1141 'empty_states': '5p'},
1142 'Pd': {'core': '[Ar]3d4s', 'rcut': [2.32, 2.57, 2.32],
1143 'vbar': ('f', 2.30), 'rcutcomp': 2.25,
1144 'filter': (0.63, 1.73),
1145 'empty_states': '5p'},
1146 'Ag': {'core': '[Ar]3d4s', 'rcut': [2.43, 2.51, 2.23],
1147 'vbar': ('f', 2.46), 'rcutcomp': 2.37,
1148 'filter': (0.61, 1.75),
1149 'empty_states': '5p'},
1150 'Cd': {'core': '[Kr]', 'rcut': [2.25, 2.32, 2.20],
1151 'vbar': ('f', 2.29), 'rcutcomp': 2.26,
1152 'filter': (0.62, 1.71)},
1153 'In': {'core': '[Kr]', 'rcut': [2.24, 2.35, 2.17],
1154 'vbar': ('f', 2.23), 'rcutcomp': 2.15,
1155 'filter': (0.62, 1.67)},
1156 'Sn': {'core': '[Kr]', 'rcut': [2.27, 2.40, 2.24],
1157 'vbar': ('f', 2.25), 'rcutcomp': 2.26,
1158 'filter': (0.61, 1.74)},
1159 'Sb': {'core': '[Kr]', 'rcut': [2.18, 2.33, 2.26],
1160 'vbar': ('f', 2.21), 'rcutcomp': 2.18,
1161 'filter': (0.61, 1.80)},
1162 'Te': {'core': '[Kr]4d', 'rcut': [2.23, 2.26, 2.34],
1163 'vbar': ('f', 2.16), 'rcutcomp': 2.16,
1164 'filter': (0.64, 1.68)},
1165 'I' : {'core': '[Kr]4d', 'rcut': 2.2},
1166 'Xe': {'core': '[Kr]4d', 'rcut': [2.27, 2.40, 2.24],
1167 'vbar': ('f', 1.96), 'rcutcomp': 2.01,
1168 'filter': (0.63, 1.66)},
1169 'Cs': {'core': '[Kr]4d', 'rcut': [2.2, 2.0]},
1170 'Ba': {'core': '[Kr]4d', 'rcut': 2.2, 'extra': {1: [0.0], 2: [0.0, 1.0]}},
1171 'La': {'core': '[Kr]4d', 'rcut': [2.3, 2.0, 1.9]},
1172#'La': {'core': '[Kr]4d5s', 'rcut': [2.3, 2.0, 1.9]},
1173#'Lu': Missing
1174 'Hf': {'core': '[Kr]4d4f', 'rcut': [2.64, 2.47, 2.52],
1175 'vbar': ('f', 2.47), 'rcutcomp': 2.45,
1176 'filter': (0.63, 1.68),
1177 'empty_states': '6p'},
1178 'Ta': {'core': '[Kr]4d4f', 'rcut': [2.58, 2.55, 2.47],
1179 'vbar': ('f', 2.50), 'rcutcomp': 2.49,
1180 'filter': (0.62, 1.72),
1181 'empty_states': '6p'},
1182 'W' : {'core': '[Kr]4d4f', 'rcut': [2.54, 2.56, 2.32],
1183 'vbar': ('f', 2.46), 'rcutcomp': 2.41,
1184 'filter': (0.63, 1.73),
1185 'empty_states': '6p'},
1186 'Re': {'core': '[Kr]4d5s4f', 'rcut': [2.60, 2.60, 2.47],
1187 'vbar': ('f', 2.50), 'rcutcomp': 2.50,
1188 'filter': (0.55, 1.73),
1189 'empty_states': '6p'},
1190 'Os': {'core': '[Kr]4d5s4f', 'rcut': [2.55, 2.64, 2.35],
1191 'vbar': ('f', 2.49), 'rcutcomp': 2.36,
1192 'filter': (0.53, 1.68),
1193 'empty_states': '6p'},
1194 'Ir': {'core': '[Kr]4d5s4f', 'rcut': [2.45, 2.51, 2.43],
1195 'vbar': ('f', 2.45), 'rcutcomp': 2.39,
1196 'filter': (0.54, 1.79),
1197 'empty_states': '6p'},
1198 'Au': {'core': '[Xe]4f', 'rcut': 2.5},
1199 'Pt': {'core': '[Kr]4d5s4f', 'rcut': [2.47, 2.59, 2.47],
1200 'vbar': ('f', 2.53), 'rcutcomp': 2.44,
1201 'filter': (0.61, 1.65),
1202 'empty_states': '6p'},
1203 'Hg': {'core': '[Kr]4d4f5s', 'rcut': [2.47, 2.44, 2.46],
1204 'vbar': ('f', 2.36), 'rcutcomp': 2.43,
1205 'filter': (0.60, 1.65),
1206 'empty_states': '6p'},
1207 'Tl': {'core': '[Xe]4f', 'rcut': [2.29, 2.40, 2.25],
1208 'vbar': ('f', 2.30), 'rcutcomp': 2.25,
1209 'filter': (0.63, 1.66)},
1210 'Pb': {'core': '[Xe]4f', 'rcut': [2.38, 2.41, 2.30],
1211 'vbar': ('f', 2.26), 'rcutcomp': 2.29,
1212 'filter': (0.64, 1.83)},
1213 'Bi': {'core': '[Xe]4f', 'rcut': [2.43, 2.41, 2.55],
1214 'vbar': ('f', 2.35), 'rcutcomp': 2.29,
1215 'filter': (0.62, 1.65)},
1216#'Po': Missing
1217#'At': Missing
1218 'Rn': {'core': '[Xe]4f5d', 'rcut': [2.30, 2.29, 2.31],
1219 'vbar': ('f', 1.96), 'rcutcomp': 2.02,
1220 'filter': (0.62, 1.69)},
1221 }
1223# Extra setups
1224parameters_extra = {
1225 'H' : {'name': 'single', 'rcut': 0.9, 'extra': {}},# No extra projectors
1226 'Li': {'name': 'hard', 'rcut': 1.5, 'extra': {1: [-0.0413]}}, # No core
1227 'Be': {'name': 'soft', 'core': '[He]', 'rcut': 1.9},
1228 'N' : {'name': 'v08', 'core': '[He]', 'rcut': 1.1}, # ver. 0.8
1229# 'O' : {'name': 'v08', 'core': '[He]', 'rcut': 1.4,
1230# 'filter': (0.5, 1.75)}, # ver. 0.8
1231 'O' : {'name': 'hard', 'core': '[He]', 'rcut': 1.2},
1232 'Na': {'name': '1', 'core': '[Ne]', 'rcut': 2.55}, # ver. 0.8
1233 'Mg': {'name': '2', 'core': '[Ne]', 'rcut': [1.9, 2.0]}, # ver. 0.8
1234 'Si': {'name': 'hard', 'core': '[Ne]', 'rcut': 1.85},
1235 'S' : {'name': 'v08', 'core': '[Ne]', 'rcut': 1.6}, # ver. 0.8
1236 'K' : {'name': 'old', 'core': '[Ne]', 'rcut': [2.5, 2.1, 2.1]}, # ver. 0.8
1237 'Ca': {'name': 'v08', 'core': '[Ne]', 'rcut': [2.0, 1.7]}, # ver. 0.8
1238 'Sc': {'name': 'v08', 'core': '[Ne]', 'rcut': [1.9, 1.8]}, # ver. 0.8
1239 'V' : {'name': '5', 'core': '[Ar]', 'rcut': [2.5, 2.4, 2.0],
1240 'vbar': ('poly', 2.3), 'rcutcomp': 2.5}, # ver. 0.8
1241 'Mn': {'name': '7', 'core': '[Ar]', 'rcut': [2.2, 2.1, 2.1]}, # ver. 0.8
1242 'Ni': {'name': '10', 'core': '[Ar]', 'rcut': [1.8, 1.9, 1.8]}, # ver. 0.8
1243 'Zn': {'name': 'v08', 'core': '[Ar]', 'rcut': [2.0, 1.9, 1.9]}, # ver. 0.8
1244 'Br': {'name': 'old', 'core': '[Ar]3d', 'rcut': 2.2},
1245 'Sr': {'name': 'v08', 'core': '[Ar]3d', 'rcut': [2.4, 2.4, 2.3],
1246 'extra':{1: [0.0], 2: [0.0]}}, # ver. 0.8
1247 'Zr': {'name': 'v08', 'core': '[Ar]3d', 'rcut': 2.0}, # ver. 0.8
1248 'Nb': {'name': '5', 'core': '[Kr]', 'rcut': [2.9, 2.9, 2.6]}, # ver. 0.8
1249 'Mo': {'name': '6', 'core': '[Kr]', 'rcut': [2.8, 2.8, 2.5]}, # ver. 0.8
1250 'Ru': {'name': '8', 'core': '[Kr]', 'rcut': 2.6}, # ver. 0.8
1251 'Rh': {'name': '9', 'core': '[Kr]', 'rcut': 2.5}, # ver. 0.8
1252 'Pd': {'name': '10', 'core': '[Kr]', 'rcut': [2.3, 2.5, 2.2]}, # ver. 0.8
1253 'Ag': {'name': '11', 'core': '[Kr]', 'rcut': 2.45}, # ver. 0.8
1254 'Cd': {'name': 'v08', 'core': '[Kr]', 'rcut': [2.1, 2.5, 2.0]}, # ver. 0.8
1255 'In': {'name': 'v08', 'core': '[Kr]', 'rcut': [2.1, 2.5, 2.0]}, # ver. 0.8
1256 'Sn': {'name': 'v08', 'core': '[Kr]', 'rcut': 2.2}, # ver. 0.8
1257 'Te': {'name': '16', 'core': '[Kr]', 'rcut': 2.2}, # ver. 0.8
1258 'Ta': {'name': '5', 'core': '[Kr]4d4f5s5p', 'rcut': 2.8}, # ver. 0.8
1259 'W' : {'name': '6', 'core': '[Kr]4d4f5s5p', 'rcut': 2.8}, # ver. 0.8
1260 'Os': {'name': '8', 'core': '[Kr]4d5s4f5p', 'rcut': [2.5, 2.7, 2.5]}, # ver. 0.8
1261 'Ir': {'name': '9', 'core': '[Kr]4d5s4f5p', 'rcut': [2.3, 2.6, 2.0],
1262 'vbar': ('poly', 2.1), 'rcutcomp': 2.3}, # ver. 0.8
1263 'Pt': {'name': '10', 'core': '[Kr]4d5s4f5p', 'rcut': [2.5, 2.7, 2.3]}, # ver. 0.8
1264# 'Pt': {'name': 'soft', 'core': '[Xe]4f', 'rcut': [2.5, 2.7, 2.3],
1265# 'rcutcomp': 2.5}, # ver. 0.8
1266 'Pb': {'name': 'v08', 'core': '[Xe]4f', 'rcut': [2.4, 2.6, 2.4]}, # ver. 0.8
1267 'Bi': {'name': 'v08', 'core': '[Xe]4f', 'rcut': [2.2, 2.4, 2.2]}, # ver. 0.8
1268 }
1270tf_parameters = {
1271 'B': {'rcut': 1.2},
1272 'Be': {'rcut': 1.2},
1273 'C': {'rcut': 1.2},
1274 'F': {'rcut': 1.2},
1275 'He': {'rcut': 1.2},
1276 'Li': {'rcut': 1.2},
1277 'N': {'rcut': 1.2},
1278 'Ne': {'rcut': 1.2},
1279 'O': {'rcut': 1.2}}
1282class AtomicData:
1283 def __init__(self, name, Z, mass, radius, configuration):
1284 self.name = name
1285 self.Z = Z
1286 self.mass = mass
1287 self.radius = radius
1288 self.configuration = configuration
1291def core_states(symbol):
1292 """Method returning the number of core states for given element."""
1293 core = parameters[symbol].get('core', '')
1295 # Parse core string:
1296 j = 0
1297 if core.startswith('['):
1298 a, core = core.split(']')
1299 core_symbol = a[1:]
1300 j = len(configurations[core_symbol][1])
1302 Njcore = j + len(core) // 2
1303 return Njcore
1306if __name__ == '__main__':
1307 import pprint
1308 # https://www.physics.nist.gov/PhysRefData/DFTdata/
1309 path = '/scratch/jensj/dftdata/'
1310 Ztable = {}
1311 confs = [['X', '']]
1312 Z = 1
1313 with open(path + 'configurations') as fd:
1314 for line in fd:
1315 if len(line) > 1 and line[1].isdigit():
1316 words = line[:44].split()
1317 symbol = words[1]
1318 Ztable[symbol] = Z
1319 confs.append(words[2:])
1320 Z += 1
1322 def get_occupations(symbol):
1323 Z = Ztable[symbol]
1324 configuration = confs[Z]
1325 if configuration[0][0] == '[':
1326 occupations = get_occupations(configuration[0][1:-1])
1327 configuration = configuration[1:]
1328 else:
1329 occupations = []
1330 for s in configuration:
1331 occupations.append((s[:2], int(s[3:])))
1332 return occupations
1334 dftdata = {}
1335 spdf = {'s': 0, 'p': 1, 'd': 2, 'f': 3}
1336 for symbol, Z in Ztable.items():
1337 occupations = get_occupations(symbol)
1338 with open(path + 'LDA/neutrals/%02d%s' % (Z, symbol)) as fd:
1339 for n in range(5):
1340 fd.readline()
1341 epsilons = {}
1342 for line in fd:
1343 state, eps = line.split()
1344 epsilons[state] = float(eps)
1345 nloe = []
1346 for state, occ in occupations:
1347 n = int(state[0])
1348 l = spdf[state[1]]
1349 e = epsilons[state]
1350 nloe.append((n, l, occ, e))
1351 dftdata[symbol] = (Z, nloe)
1352 print('# Computer generated code:')
1353 print()
1354 print('configurations = ', end=' ')
1355 pprint.pprint(dftdata)
1356 print()