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c++ program for high-precision atomic structure calculations of single-valence systems
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HF
HartreeFock_test_data.hpp
1
#pragma once
2
#include <string>
3
#include <tuple>
4
#include <vector>
5
6
namespace
UnitTest {
7
namespace
HF_test_data {
8
9
//============================================================================
10
// Test data: output of my code with high grid parameters
11
// (r0=1.0e-7, points=10000, rmax = 175)
12
const
auto
regression_test_data = std::vector{
13
// atom data:
14
std::tuple{std::string{
"Fr"
},
"[Rn]"
,
"8sp6d5f"
,
15
// energy data:
16
std::vector{std::tuple{
"7s+"
, -0.131072789359},
17
{
"8s+"
, -0.055958640434},
18
{
"7p-"
, -0.085910553780},
19
{
"8p-"
, -0.042101846098},
20
{
"7p+"
, -0.080443416418},
21
{
"8p+"
, -0.040146794710},
22
{
"6d-"
, -0.062993447544},
23
{
"6d+"
, -0.063444547370},
24
{
"5f-"
, -0.031284572368},
25
{
"5f+"
, -0.031288744150}},
26
// E1 data:
27
std::vector{std::tuple{
"7p-"
,
"7s+"
, -5.1438262314e+00},
28
{
"8p-"
,
"7s+"
, -4.5892109718e-01},
29
{
"7p+"
,
"7s+"
, 7.0904475603e+00},
30
{
"8p+"
,
"7s+"
, 1.0959154476e+00},
31
{
"8p-"
,
"8s+"
, -1.0783660059e+01},
32
{
"8p+"
,
"8s+"
, 1.4432586499e+01},
33
{
"8s+"
,
"7p-"
, 4.5339932621e+00},
34
{
"8s+"
,
"7p+"
, 7.7431059481e+00},
35
{
"7p-"
,
"6d-"
, 9.2215427926e+00},
36
{
"8p-"
,
"6d-"
, -4.6250219959e+00},
37
{
"7p+"
,
"6d-"
, 4.2831438725e+00},
38
{
"8p+"
,
"6d-"
, -1.6874170514e+00},
39
{
"7p+"
,
"6d+"
, 1.2804078320e+01},
40
{
"8p+"
,
"6d+"
, -4.8747064542e+00},
41
{
"6d-"
,
"5f-"
, 1.1452820965e+01},
42
{
"6d+"
,
"5f-"
, 3.0142798909e+00},
43
{
"6d+"
,
"5f+"
, 1.3486261312e+01}},
44
// Hyperfine data [with mu=1, I=0.5]
45
// Fr generated with old rms value 5.6951
46
std::vector{std::tuple{
"7s+"
, 1.3314299360e+04},
47
{
"8s+"
, 3.4123493482e+03},
48
{
"7p-"
, 1.4126725069e+03},
49
{
"8p-"
, 5.0119075772e+02},
50
{
"7p+"
, 1.1104167428e+02},
51
{
"8p+"
, 4.0615664095e+01},
52
{
"6d-"
, 7.1465731965e+01},
53
{
"6d+"
, 2.8207856140e+01},
54
{
"5f-"
, 1.0986159505e-01},
55
{
"5f+"
, 6.1219701773e-02}}},
56
{
"Ra"
,
57
"[Rn]"
,
58
"8sp6d5f"
,
59
{{
"7s+"
, -0.345814516997},
60
{
"8s+"
, -0.167946238026},
61
{
"7p-"
, -0.259156167171},
62
{
"8p-"
, -0.136931142512},
63
{
"7p+"
, -0.241056307430},
64
{
"8p+"
, -0.129865557847},
65
{
"6d-"
, -0.284114456936},
66
{
"6d+"
, -0.280636148904},
67
{
"5f-"
, -0.130586737518},
68
{
"5f+"
, -0.130789741253}},
69
{{
"7p-"
,
"7s+"
, -3.8766473344e+00},
70
{
"8p-"
,
"7s+"
, -1.2526782775e-01},
71
{
"7p+"
,
"7s+"
, 5.3395451875e+00},
72
{
"8p+"
,
"7s+"
, 6.2506497234e-01},
73
{
"8p-"
,
"8s+"
, -7.3705925128e+00},
74
{
"8p+"
,
"8s+"
, 9.8805647842e+00},
75
{
"8s+"
,
"7p-"
, 2.6366691101e+00},
76
{
"8s+"
,
"7p+"
, 4.8099925224e+00},
77
{
"7p-"
,
"6d-"
, 4.4461926437e+00},
78
{
"8p-"
,
"6d-"
, 1.0526923110e-01},
79
{
"7p+"
,
"6d-"
, 1.8814658682e+00},
80
{
"8p+"
,
"6d-"
, 1.6834925267e-01},
81
{
"7p+"
,
"6d+"
, 5.8615740277e+00},
82
{
"8p+"
,
"6d+"
, 4.6234349750e-01},
83
{
"6d-"
,
"5f-"
, 5.3548569126e+00},
84
{
"6d+"
,
"5f-"
, 1.4796660340e+00},
85
{
"6d+"
,
"5f+"
, 6.6382203871e+00}},
86
{{
"7s+"
, 2.9794544752e+04},
87
{
"8s+"
, 9.2813462446e+03},
88
{
"7p-"
, 4.9763995137e+03},
89
{
"8p-"
, 1.9300189043e+03},
90
{
"7p+"
, 3.7620550778e+02},
91
{
"8p+"
, 1.5151964780e+02},
92
{
"6d-"
, 5.8705994955e+02},
93
{
"6d+"
, 2.1341234627e+02},
94
{
"5f-"
, 1.6399924922e+01},
95
{
"5f+"
, 8.5661865018e+00}}},
96
{
"Cs"
,
97
"[Xe]"
,
98
"7sp5d4f"
,
99
{{
"6s+"
, -0.127368065439},
100
{
"7s+"
, -0.055187358545},
101
{
"6p-"
, -0.085615884691},
102
{
"7p-"
, -0.042021386692},
103
{
"6p+"
, -0.083785482785},
104
{
"7p+"
, -0.041368043943},
105
{
"5d-"
, -0.064419642841},
106
{
"5d+"
, -0.064529773969},
107
{
"4f-"
, -0.031272819067},
108
{
"4f+"
, -0.031273805647}},
109
{{
"6p-"
,
"6s+"
, -5.2776861469e+00},
110
{
"7p-"
,
"6s+"
, -3.7173846203e-01},
111
{
"6p+"
,
"6s+"
, 7.4264342436e+00},
112
{
"7p+"
,
"6s+"
, 6.9473769969e-01},
113
{
"7p-"
,
"7s+"
, -1.1008873926e+01},
114
{
"7p+"
,
"7s+"
, 1.5344795537e+01},
115
{
"7s+"
,
"6p-"
, 4.4131377902e+00},
116
{
"7s+"
,
"6p+"
, 6.6710106821e+00},
117
{
"6p-"
,
"5d-"
, 8.9783292641e+00},
118
{
"7p-"
,
"5d-"
, -4.0394553064e+00},
119
{
"6p+"
,
"5d-"
, 4.0624572054e+00},
120
{
"7p+"
,
"5d-"
, -1.6880385321e+00},
121
{
"6p+"
,
"5d+"
, 1.2186427287e+01},
122
{
"7p+"
,
"5d+"
, -5.0246318146e+00},
123
{
"5d-"
,
"4f-"
, 1.0659726220e+01},
124
{
"5d+"
,
"4f-"
, 2.8402372706e+00},
125
{
"5d+"
,
"4f+"
, 1.2703433020e+01}},
126
{{
"6s+"
, 3.8867697590e+03},
127
{
"7s+"
, 1.0679938277e+03},
128
{
"6p-"
, 4.3653113557e+02},
129
{
"7p-"
, 1.5629929018e+02},
130
{
"6p+"
, 6.4838151362e+01},
131
{
"7p+"
, 2.3422651149e+01},
132
{
"5d-"
, 4.9423193502e+01},
133
{
"5d+"
, 2.0240709145e+01},
134
{
"4f-"
, 1.0212110025e-01},
135
{
"4f+"
, 5.6772881856e-02}}},
136
{
"Ba"
,
137
"[Xe]"
,
138
"7sp5d4f"
,
139
{{
"6s+"
, -0.343272771809},
140
{
"7s+"
, -0.167908801842},
141
{
"6p-"
, -0.260921034778},
142
{
"7p-"
, -0.137784103871},
143
{
"6p+"
, -0.254577674933},
144
{
"7p+"
, -0.135318430173},
145
{
"5d-"
, -0.310464056637},
146
{
"5d+"
, -0.308303491929},
147
{
"4f-"
, -0.128548103668},
148
{
"4f+"
, -0.128590110885}},
149
{{
"6p-"
,
"6s+"
, -3.8909168015e+00},
150
{
"7p-"
,
"6s+"
, -6.5358268312e-02},
151
{
"6p+"
,
"6s+"
, 5.4775656333e+00},
152
{
"7p+"
,
"6s+"
, 2.6098008935e-01},
153
{
"7p-"
,
"7s+"
, -7.3916960468e+00},
154
{
"7p+"
,
"7s+"
, 1.0311989245e+01},
155
{
"7s+"
,
"6p-"
, 2.5487137435e+00},
156
{
"7s+"
,
"6p+"
, 3.9567530914e+00},
157
{
"6p-"
,
"5d-"
, 3.7454447753e+00},
158
{
"7p-"
,
"5d-"
, 3.5129298014e-01},
159
{
"6p+"
,
"5d-"
, 1.6353716886e+00},
160
{
"7p+"
,
"5d-"
, 1.8635829690e-01},
161
{
"6p+"
,
"5d+"
, 5.0011442277e+00},
162
{
"7p+"
,
"5d+"
, 5.4253854243e-01},
163
{
"5d-"
,
"4f-"
, 4.2064053476e+00},
164
{
"5d+"
,
"4f-"
, 1.1458257169e+00},
165
{
"5d+"
,
"4f+"
, 5.1292908613e+00}},
166
{{
"6s+"
, 9.3943858916e+03},
167
{
"7s+"
, 3.0878293239e+03},
168
{
"6p-"
, 1.5798565671e+03},
169
{
"7p-"
, 6.1851274103e+02},
170
{
"6p+"
, 2.3034244007e+02},
171
{
"7p+"
, 9.1242740651e+01},
172
{
"5d-"
, 4.1093361483e+02},
173
{
"5d+"
, 1.6486244695e+02},
174
{
"4f-"
, 8.3889201344e+00},
175
{
"4f+"
, 4.5295987481e+00}}},
176
{
"Rb"
,
177
"[Kr]"
,
178
"6sp4df"
,
179
{{
"5s+"
, -0.139291152820},
180
{
"6s+"
, -0.058703425642},
181
{
"5p-"
, -0.090815952347},
182
{
"6p-"
, -0.043890871852},
183
{
"5p+"
, -0.089985890825},
184
{
"6p+"
, -0.043600415195},
185
{
"4d-"
, -0.059686518640},
186
{
"4d+"
, -0.059745101633},
187
{
"4f-"
, -0.031257202949},
188
{
"4f+"
, -0.031257345390}},
189
{{
"5p-"
,
"5s+"
, -4.8188929278e+00},
190
{
"6p-"
,
"5s+"
, -3.8246795894e-01},
191
{
"5p+"
,
"5s+"
, 6.8016852870e+00},
192
{
"6p+"
,
"5s+"
, 6.0546584316e-01},
193
{
"6p-"
,
"6s+"
, -1.0285602353e+01},
194
{
"6p+"
,
"6s+"
, 1.4457544789e+01},
195
{
"6s+"
,
"5p-"
, 4.2563796696e+00},
196
{
"6s+"
,
"5p+"
, 6.1864583738e+00},
197
{
"5p-"
,
"4d-"
, 9.0463922310e+00},
198
{
"6p-"
,
"4d-"
, -6.7251189174e+00},
199
{
"5p+"
,
"4d-"
, 4.0816557274e+00},
200
{
"6p+"
,
"4d-"
, -2.9550799869e+00},
201
{
"4f-"
,
"4d-"
, 1.3120337284e+01},
202
{
"5p+"
,
"4d+"
, 1.2241128377e+01},
203
{
"6p+"
,
"4d+"
, -8.8289544141e+00},
204
{
"4f-"
,
"4d+"
, -3.4978109435e+00},
205
{
"4f+"
,
"4d+"
, 1.5642949529e+01}},
206
{{
"5s+"
, 2.3799564902e+03},
207
{
"6s+"
, 6.3565457930e+02},
208
{
"5p-"
, 2.5812905799e+02},
209
{
"6p-"
, 9.0715723799e+01},
210
{
"5p+"
, 4.5853037878e+01},
211
{
"6p+"
, 1.6168242032e+01},
212
{
"4d-"
, 1.1294050786e+01},
213
{
"4d+"
, 4.8139205116e+00},
214
{
"4f-"
, 9.8040680298e-02},
215
{
"4f+"
, 5.4474018970e-02}}},
216
{
"Sr"
,
217
"[Kr]"
,
218
"6sp4df"
,
219
{{
"5s+"
, -0.382924461557},
220
{
"6s+"
, -0.181826633883},
221
{
"5p-"
, -0.284826187767},
222
{
"6p-"
, -0.147177451371},
223
{
"5p+"
, -0.281707436423},
224
{
"6p+"
, -0.146002256401},
225
{
"4d-"
, -0.307029593117},
226
{
"4d+"
, -0.306378761290},
227
{
"4f-"
, -0.125504070073},
228
{
"4f+"
, -0.125511788448}},
229
{{
"5p-"
,
"5s+"
, -3.4847895031e+00},
230
{
"6p-"
,
"5s+"
, -6.6424066906e-02},
231
{
"5p+"
,
"5s+"
, 4.9211041526e+00},
232
{
"6p+"
,
"5s+"
, 1.6058357789e-01},
233
{
"6p-"
,
"6s+"
, -6.8103402797e+00},
234
{
"6p+"
,
"6s+"
, 9.5775409958e+00},
235
{
"6s+"
,
"5p-"
, 2.3751354163e+00},
236
{
"6s+"
,
"5p+"
, 3.4972459222e+00},
237
{
"5p-"
,
"4d-"
, 3.7292158001e+00},
238
{
"6p-"
,
"4d-"
, 2.6283428592e-02},
239
{
"5p+"
,
"4d-"
, 1.6571698616e+00},
240
{
"6p+"
,
"4d-"
, 2.8430392816e-02},
241
{
"4f-"
,
"4d-"
, 3.5793415377e+00},
242
{
"5p+"
,
"4d+"
, 5.0025301430e+00},
243
{
"6p+"
,
"4d+"
, 7.5760275177e-02},
244
{
"4f-"
,
"4d+"
, -9.6409555496e-01},
245
{
"4f+"
,
"4d+"
, 4.3128679115e+00}},
246
{{
"5s+"
, 6.0444503426e+03},
247
{
"6s+"
, 1.9274224518e+03},
248
{
"5p-"
, 1.0009016319e+03},
249
{
"6p-"
, 3.8061328496e+02},
250
{
"5p+"
, 1.7563551157e+02},
251
{
"6p+"
, 6.7116462606e+01},
252
{
"4d-"
, 2.5627782073e+02},
253
{
"4d+"
, 1.0685335281e+02},
254
{
"4f-"
, 8.5128207353e-01},
255
{
"4f+"
, 4.7340850688e-01}}},
256
{
"K"
,
257
"[Ar]"
,
258
"5sp3d4f"
,
259
{{
"4s+"
, -0.147490694156},
260
{
"5s+"
, -0.061087382048},
261
{
"4p-"
, -0.095712511546},
262
{
"5p-"
, -0.045618393165},
263
{
"4p+"
, -0.095498104898},
264
{
"5p+"
, -0.045544567243},
265
{
"3d-"
, -0.058067348631},
266
{
"3d+"
, -0.058079794095},
267
{
"4f-"
, -0.031252867522},
268
{
"4f+"
, -0.031252852490}},
269
{{
"4p-"
,
"4s+"
, -4.5545569802e+00},
270
{
"5p-"
,
"4s+"
, -3.1170164439e-01},
271
{
"4p+"
,
"4s+"
, 6.4391318329e+00},
272
{
"5p+"
,
"4s+"
, 4.5612413134e-01},
273
{
"5p-"
,
"5s+"
, -9.9348177845e+00},
274
{
"5p+"
,
"5s+"
, 1.4031179456e+01},
275
{
"5s+"
,
"4p-"
, 3.9740616786e+00},
276
{
"5s+"
,
"4p+"
, 5.6579712280e+00},
277
{
"4p-"
,
"3d-"
, 8.5961722567e+00},
278
{
"5p-"
,
"3d-"
, -8.1984272424e+00},
279
{
"4p+"
,
"3d-"
, 3.8546101713e+00},
280
{
"5p+"
,
"3d-"
, -3.6546956040e+00},
281
{
"4f-"
,
"3d-"
, -1.4111845262e+01},
282
{
"4p+"
,
"3d+"
, 1.1563672624e+01},
283
{
"5p+"
,
"3d+"
, -1.0955159465e+01},
284
{
"4f-"
,
"3d+"
, 3.7694017888e+00},
285
{
"4f+"
,
"3d+"
, -1.6857324827e+01}},
286
{{
"4s+"
, 1.1257857928e+03},
287
{
"5s+"
, 2.9792155629e+02},
288
{
"4p-"
, 1.2734053908e+02},
289
{
"5p-"
, 4.3949560979e+01},
290
{
"4p+"
, 2.4779966863e+01},
291
{
"5p+"
, 8.5582915966e+00},
292
{
"3d-"
, 3.4262827248e+00},
293
{
"3d+"
, 1.4697442991e+00},
294
{
"4f-"
, 9.7631346202e-02},
295
{
"4f+"
, 5.4240195115e-02}}},
296
{
"Ca"
,
297
"[Ar]"
,
298
"5sp3d4f"
,
299
{{
"4s+"
, -0.416631100365},
300
{
"5s+"
, -0.193315763112},
301
{
"4p-"
, -0.309998583857},
302
{
"5p-"
, -0.156765653348},
303
{
"4p+"
, -0.309088892854},
304
{
"5p+"
, -0.156432904547},
305
{
"3d-"
, -0.330869399966},
306
{
"3d+"
, -0.330759576506},
307
{
"4f-"
, -0.125176232463},
308
{
"4f+"
, -0.125176565963}},
309
{{
"4p-"
,
"4s+"
, -3.2011874818e+00},
310
{
"5p-"
,
"4s+"
, 6.1301326129e-03},
311
{
"4p+"
,
"4s+"
, 4.5269420449e+00},
312
{
"5p+"
,
"4s+"
, 8.0513194427e-03},
313
{
"5p-"
,
"5s+"
, -6.4426328321e+00},
314
{
"5p+"
,
"5s+"
, 9.1006248870e+00},
315
{
"5s+"
,
"4p-"
, 2.1083634952e+00},
316
{
"5s+"
,
"4p+"
, 3.0141511967e+00},
317
{
"4p-"
,
"3d-"
, 3.0824767364e+00},
318
{
"5p-"
,
"3d-"
, -6.2613118551e-03},
319
{
"4p+"
,
"3d-"
, 1.3763506031e+00},
320
{
"5p+"
,
"3d-"
, 8.0001900602e-04},
321
{
"4f-"
,
"3d-"
, -2.6058711673e+00},
322
{
"4p+"
,
"3d+"
, 4.1347917764e+00},
323
{
"5p+"
,
"3d+"
, 1.0876065714e-03},
324
{
"4f-"
,
"3d+"
, 6.9763819815e-01},
325
{
"4f+"
,
"3d+"
, -3.1200884253e+00}},
326
{{
"4s+"
, 3.1248526268e+03},
327
{
"5s+"
, 9.7882788322e+02},
328
{
"4p-"
, 5.3925367648e+02},
329
{
"5p-"
, 1.9889926992e+02},
330
{
"4p+"
, 1.0438840641e+02},
331
{
"5p+"
, 3.8549575576e+01},
332
{
"3d-"
, 1.7643635769e+02},
333
{
"3d+"
, 7.5152749414e+01},
334
{
"4f-"
, 8.0287896556e-01},
335
{
"4f+"
, 4.4608518306e-01}}},
336
{
"Na"
,
337
"[Ne]"
,
338
"4sp3d4f"
,
339
{{
"3s+"
, -0.182032692029},
340
{
"4s+"
, -0.070162396177},
341
{
"3p-"
, -0.109490435880},
342
{
"4p-"
, -0.050338691654},
343
{
"3p+"
, -0.109416502630},
344
{
"4p+"
, -0.050314060209},
345
{
"3d-"
, -0.055666590066},
346
{
"3d+"
, -0.055666795493},
347
{
"4f-"
, -0.031250232853},
348
{
"4f+"
, -0.031250198802}},
349
{{
"3p-"
,
"3s+"
, -3.6905604566e+00},
350
{
"4p-"
,
"3s+"
, -3.1157671469e-01},
351
{
"3p+"
,
"3s+"
, 5.2188412779e+00},
352
{
"4p+"
,
"3s+"
, 4.4422607954e-01},
353
{
"4p-"
,
"4s+"
, -8.5680396558e+00},
354
{
"4p+"
,
"4s+"
, 1.2111946772e+01},
355
{
"4s+"
,
"3p-"
, 3.6003885599e+00},
356
{
"3d-"
,
"3p-"
, 6.9848446471e+00},
357
{
"4s+"
,
"3p+"
, 5.1011755123e+00},
358
{
"3d-"
,
"3p+"
, -3.1272035329e+00},
359
{
"3d+"
,
"3p+"
, 9.3816860317e+00},
360
{
"4p-"
,
"3d-"
, 1.0864705228e+01},
361
{
"4p+"
,
"3d-"
, 4.8566185687e+00},
362
{
"4f-"
,
"3d-"
, -1.5770886355e+01},
363
{
"4p+"
,
"3d+"
, 1.4569664414e+01},
364
{
"4f-"
,
"3d+"
, 4.2148941977e+00},
365
{
"4f+"
,
"3d+"
, -1.8849604077e+01}},
366
{{
"3s+"
, 8.4406931377e+02},
367
{
"4s+"
, 2.0367517167e+02},
368
{
"3p-"
, 8.5808898253e+01},
369
{
"4p-"
, 2.8374730352e+01},
370
{
"3p+"
, 1.7043084334e+01},
371
{
"4p+"
, 5.6360896463e+00},
372
{
"3d-"
, 7.9230342727e-01},
373
{
"3d+"
, 3.3959301812e-01},
374
{
"4f-"
, 9.7378683569e-02},
375
{
"4f+"
, 5.4099022653e-02}}},
376
{
"Mg"
,
377
"[Ne]"
,
378
"4sp3d4f"
,
379
{{
"3s+"
, -0.541402176463},
380
{
"4s+"
, -0.231726484407},
381
{
"3p-"
, -0.384071395864},
382
{
"4p-"
, -0.183390577090},
383
{
"3p+"
, -0.383659817895},
384
{
"4p+"
, -0.183250789749},
385
{
"3d-"
, -0.224814980910},
386
{
"3d+"
, -0.224818749986},
387
{
"4f-"
, -0.125010992305},
388
{
"4f+"
, -0.125010466671}},
389
{{
"3p-"
,
"3s+"
, -2.4621820022e+00},
390
{
"4p-"
,
"3s+"
, 3.2015838751e-02},
391
{
"3p+"
,
"3s+"
, 3.4823969029e+00},
392
{
"4p+"
,
"3s+"
, -4.0732778780e-02},
393
{
"4p-"
,
"4s+"
, -5.3857308171e+00},
394
{
"4p+"
,
"4s+"
, 7.6139341292e+00},
395
{
"4s+"
,
"3p-"
, 1.7061033698e+00},
396
{
"3d-"
,
"3p-"
, 4.2678942186e+00},
397
{
"4s+"
,
"3p+"
, 2.4215712058e+00},
398
{
"3d-"
,
"3p+"
, -1.9113631149e+00},
399
{
"3d+"
,
"3p+"
, 5.7341804228e+00},
400
{
"4p-"
,
"3d-"
, 4.6702352288e+00},
401
{
"4p+"
,
"3d-"
, 2.0858957957e+00},
402
{
"4f-"
,
"3d-"
, -7.7030338782e+00},
403
{
"4p+"
,
"3d+"
, 6.2572581669e+00},
404
{
"4f-"
,
"3d+"
, 2.0586128746e+00},
405
{
"4f+"
,
"3d+"
, -9.2064470198e+00}},
406
{{
"3s+"
, 2.7043196147e+03},
407
{
"4s+"
, 7.6162068348e+02},
408
{
"3p-"
, 4.4983186299e+02},
409
{
"4p-"
, 1.5282084332e+02},
410
{
"3p+"
, 8.9058445123e+01},
411
{
"4p+"
, 3.0265756699e+01},
412
{
"3d-"
, 7.3525814694e+00},
413
{
"3d+"
, 3.1517687970e+00},
414
{
"4f-"
, 7.8051976008e-01},
415
{
"4f+"
, 4.3361521604e-01}}},
416
{
"Li"
,
417
"[He]"
,
418
"3spd4f"
,
419
{{
"2s+"
, -0.196320362354},
420
{
"3s+"
, -0.073800976428},
421
{
"2p-"
, -0.128638489767},
422
{
"3p-"
, -0.056772099978},
423
{
"2p+"
, -0.128635938854},
424
{
"3p+"
, -0.056771314340},
425
{
"3d-"
, -0.055561943025},
426
{
"3d+"
, -0.055561778462},
427
{
"4f-"
, -0.031250068498},
428
{
"4f+"
, -0.031250033829}},
429
{{
"2p-"
,
"2s+"
, -3.3643673848e+00},
430
{
"3p-"
,
"2s+"
, 1.5513309408e-01},
431
{
"2p+"
,
"2s+"
, 4.7579732947e+00},
432
{
"3p+"
,
"2s+"
, -2.1927980892e-01},
433
{
"3p-"
,
"3s+"
, -8.5028085043e+00},
434
{
"3p+"
,
"3s+"
, 1.2024749905e+01},
435
{
"3s+"
,
"2p-"
, 2.4874299541e+00},
436
{
"3d-"
,
"2p-"
, -5.1822958251e+00},
437
{
"3d-"
,
"3p-"
, 1.1691334634e+01},
438
{
"3s+"
,
"2p+"
, 3.5179549912e+00},
439
{
"3d-"
,
"2p+"
, 2.3176712335e+00},
440
{
"3d+"
,
"2p+"
, -6.9530255053e+00},
441
{
"3d-"
,
"3p+"
, -5.2285051206e+00},
442
{
"3d+"
,
"3p+"
, 1.5685582080e+01},
443
{
"4f-"
,
"3d-"
, -1.5844271055e+01},
444
{
"4f-"
,
"3d+"
, 4.2345759618e+00},
445
{
"4f+"
,
"3d+"
, -1.8937622951e+01}},
446
{{
"2s+"
, 2.6198904102e+02},
447
{
"3s+"
, 6.1617831856e+01},
448
{
"2p-"
, 2.9751984594e+01},
449
{
"3p-"
, 8.9773912112e+00},
450
{
"2p+"
, 5.9487897045e+00},
451
{
"3p+"
, 1.7949627169e+00},
452
{
"3d-"
, 7.5598214583e-01},
453
{
"3d+"
, 3.2398744944e-01},
454
{
"4f-"
, 9.7359721319e-02},
455
{
"4f+"
, 5.4088455736e-02}}},
456
{
"Be"
,
457
"[He]"
,
458
"3spd4f"
,
459
{{
"2s+"
, -0.666183158727},
460
{
"3s+"
, -0.266523407826},
461
{
"2p-"
, -0.519446710270},
462
{
"3p-"
, -0.228426516578},
463
{
"2p+"
, -0.519406104819},
464
{
"3p+"
, -0.228414280663},
465
{
"3d-"
, -0.222296925933},
466
{
"3d+"
, -0.222294283570},
467
{
"4f-"
, -0.125001154784},
468
{
"4f+"
, -0.125000600064}},
469
{{
"2p-"
,
"2s+"
, -1.8745001884e+00},
470
{
"3p-"
,
"2s+"
, 4.2132636913e-01},
471
{
"2p+"
,
"2s+"
, 2.6510783474e+00},
472
{
"3p+"
,
"2s+"
, -5.9557109589e-01},
473
{
"3p-"
,
"3s+"
, -4.7127658134e+00},
474
{
"3p+"
,
"3s+"
, 6.6649512792e+00},
475
{
"3s+"
,
"2p-"
, 8.8198000880e-01},
476
{
"3d-"
,
"2p-"
, -2.5475329738e+00},
477
{
"3d-"
,
"3p-"
, 5.8537505083e+00},
478
{
"3s+"
,
"2p+"
, 1.2476629919e+00},
479
{
"3d-"
,
"2p+"
, 1.1394419040e+00},
480
{
"3d+"
,
"2p+"
, -3.4183488699e+00},
481
{
"3d-"
,
"3p+"
, -2.6178433450e+00},
482
{
"3d+"
,
"3p+"
, 7.8536628053e+00},
483
{
"4f-"
,
"3d-"
, -7.9179488597e+00},
484
{
"4f-"
,
"3d+"
, 2.1161938443e+00},
485
{
"4f+"
,
"3d+"
, -9.4639536366e+00}},
486
{{
"2s+"
, 1.2682055930e+03},
487
{
"3s+"
, 3.2601867342e+02},
488
{
"2p-"
, 2.3769426621e+02},
489
{
"3p-"
, 7.0125222305e+01},
490
{
"2p+"
, 4.7501549054e+01},
491
{
"3p+"
, 1.4013769829e+01},
492
{
"3d-"
, 6.0686371342e+00},
493
{
"3d+"
, 2.6006849952e+00},
494
{
"4f-"
, 7.7892750321e-01},
495
{
"4f+"
, 4.3272859245e-01}}},
496
{
"Tl"
,
497
"[Hg]"
,
498
"8s7p6d5f"
,
499
{
500
{
"7s+"
, -0.096179755083},
501
{
"8s+"
, -0.045744666447},
502
{
"6p-"
, -0.199674726631},
503
{
"7p-"
, -0.065046791638},
504
{
"6p+"
, -0.166926074184},
505
{
"7p+"
, -0.060858044719},
506
{
"6d-"
, -0.055669136709},
507
{
"6d+"
, -0.055437672441}
/*,
508
{"5f-", -0.031271163014},
509
{"5f+", -0.031270151850}*/
510
},
511
{{
"7p-"
,
"7s+"
, -6.6178333416e+00},
512
{
"7p+"
,
"7s+"
, 8.7940657157e+00},
513
{
"7s+"
,
"6p-"
, 2.0485679421e+00},
514
{
"8s+"
,
"6p-"
, 6.4312489212e-01},
515
{
"6d-"
,
"6p-"
, 2.7215367519e+00},
516
{
"8s+"
,
"7p-"
, 6.4884008453e+00},
517
{
"7s+"
,
"6p+"
, 3.9655358050e+00},
518
{
"8s+"
,
"6p+"
, 9.7787880064e-01},
519
{
"6d-"
,
"6p+"
, -1.6333560617e+00},
520
{
"6d+"
,
"6p+"
, 4.8401532699e+00},
521
{
"8s+"
,
"7p+"
, 1.1051984111e+01},
522
{
"7p-"
,
"6d-"
, 1.1983719253e+01},
523
{
"7p+"
,
"6d-"
, 5.3950336470e+00},
524
{
"7p+"
,
"6d+"
, 1.6295971152e+01}},
525
{{
"7s+"
, 4.7410291125e+03},
526
{
"8s+"
, 1.5915729790e+03},
527
{
"6p-"
, 1.0778326711e+04},
528
{
"7p-"
, 1.2015413350e+03},
529
{
"6p+"
, 7.9480349091e+02},
530
{
"7p+"
, 1.1469930469e+02},
531
{
"6d-"
, 1.2639561901e+01},
532
{
"6d+"
, 5.2863230659e+00}}},
533
{
"Yb"
,
534
"[Xe],4f14"
,
535
"7sp5d5f"
,
536
{{
"6s+"
, -0.413664260769},
537
{
"7s+"
, -0.191401135176},
538
{
"6p-"
, -0.301112890008},
539
{
"7p-"
, -0.153108902178},
540
{
"6p+"
, -0.288306672776},
541
{
"7p+"
, -0.148375069826},
542
{
"5d-"
, -0.303071586422},
543
{
"5d+"
, -0.300886412962},
544
{
"5f-"
, -0.125096648137},
545
{
"5f+"
, -0.125078945114}},
546
{{
"6p-"
,
"6s+"
, -3.2422027025e+00},
547
{
"7p-"
,
"6s+"
, -9.3095106955e-02},
548
{
"6p+"
,
"6s+"
, 4.5426362198e+00},
549
{
"7p+"
,
"6s+"
, 3.5849159108e-01},
550
{
"7p-"
,
"7s+"
, -6.4633567052e+00},
551
{
"7p+"
,
"7s+"
, 8.9051477803e+00},
552
{
"7s+"
,
"6p-"
, 2.2897791211e+00},
553
{
"7s+"
,
"6p+"
, 3.7573576384e+00},
554
{
"6p-"
,
"5d-"
, 3.8610415012e+00},
555
{
"7p-"
,
"5d-"
, -2.1733234325e-01},
556
{
"6p+"
,
"5d-"
, 1.6969301688e+00},
557
{
"7p+"
,
"5d-"
, -2.3873894621e-02},
558
{
"5f-"
,
"5d-"
, 3.5798346984e+00},
559
{
"6p+"
,
"5d+"
, 5.2000972154e+00},
560
{
"7p+"
,
"5d+"
, -1.1135172963e-01},
561
{
"5f-"
,
"5d+"
, -9.8391165011e-01},
562
{
"5f+"
,
"5d+"
, 4.3952279673e+00}},
563
{{
"6s+"
, 1.9740063627e+04},
564
{
"7s+"
, 5.9423681148e+03},
565
{
"6p-"
, 3.1468884470e+03},
566
{
"7p-"
, 1.1615509214e+03},
567
{
"6p+"
, 3.7105460412e+02},
568
{
"7p+"
, 1.3975053642e+02},
569
{
"5d-"
, 5.8887955524e+02},
570
{
"5d+"
, 2.2410019499e+02},
571
{
"5f-"
, 2.2996172838e+00},
572
{
"5f+"
, 1.4230849458e+00}}},
573
// test Fl, complex V^N case, open p shell
574
{
"Fl"
,
575
"[Fl]"
,
576
""
,
577
// updated, due to no rms. rms = 6.0
578
{{
"1s+"
, -7425.710987424376}, {
"2s+"
, -1531.014574604990},
579
{
"2p-"
, -1491.716563951863}, {
"2p+"
, -1049.940393130142},
580
{
"3s+"
, -416.115787000977}, {
"3p-"
, -396.886913410124},
581
{
"3p+"
, -289.037887135880}, {
"4s+"
, -122.099519310650},
582
{
"3d-"
, -259.084893733668}, {
"3d+"
, -241.194085500118},
583
{
"4p-"
, -112.593541247698}, {
"4p+"
, -81.420660760941},
584
{
"5s+"
, -33.134775273775}, {
"4d-"
, -66.646742300520},
585
{
"4d+"
, -61.690680688550}, {
"5p-"
, -28.777074200928},
586
{
"5p+"
, -19.817663416715}, {
"6s+"
, -6.721052939124},
587
{
"4f-"
, -42.353754507762}, {
"4f+"
, -40.904907556323},
588
{
"5d-"
, -13.392761901021}, {
"5d+"
, -12.110968269179},
589
{
"6p-"
, -5.046045597848}, {
"6p+"
, -3.011823311115},
590
{
"7s+"
, -0.723817687551}, {
"5f-"
, -4.343911933157},
591
{
"5f+"
, -4.062959193553}, {
"6d-"
, -0.957584114798},
592
{
"6d+"
, -0.793423229448}, {
"7p-"
, -0.403520771030},
593
{
"7p+"
, -0.180006075662}},
594
// {{"1s+", -7424.427179454213}, {"2s+", -1530.733479689491},
595
// {"2p-", -1491.664930260463}, {"2p+", -1049.948280363067},
596
// {"3s+", -416.046497753770}, {"3p-", -396.872539425381},
597
// {"3p+", -289.040471120399}, {"4s+", -122.079390213186},
598
// {"3d-", -259.087300477089}, {"3d+", -241.196228217148},
599
// {"4p-", -112.589450006828}, {"4p+", -81.421609102561},
600
// {"5s+", -33.128814925616}, {"4d-", -66.647586594190},
601
// {"4d+", -61.691443481028}, {"5p-", -28.775952609054},
602
// {"5p+", -19.818023259049}, {"6s+", -6.719521710057},
603
// {"4f-", -42.354403509323}, {"4f+", -40.905530403658},
604
// {"5d-", -13.393057434201}, {"5d+", -12.111237575920},
605
// {"6p-", -5.045809341525}, {"6p+", -3.011951124376},
606
// {"7s+", -0.723561460305}, {"5f-", -4.344103942735},
607
// {"5f+", -4.063143919599}, {"6d-", -0.957665375424},
608
// {"6d+", -0.793491352798}, {"7p-", -0.403495134507},
609
// {"7p+", -0.180030415175}},
610
{},
611
{}},
612
// test Dy (V^N), has open f-shell
613
{
"Dy"
,
614
"[Dy]"
,
615
""
,
616
{{
"1s+"
, -1988.468952680354}, {
"2s+"
, -335.585778712283},
617
{
"2p-"
, -318.376056465652}, {
"2p+"
, -288.891899757232},
618
{
"3s+"
, -76.623593155293}, {
"3p-"
, -69.120803452517},
619
{
"3p+"
, -62.880150507971}, {
"4s+"
, -16.070290818087},
620
{
"3d-"
, -50.164651715351}, {
"3d+"
, -48.817545717256},
621
{
"4p-"
, -13.050127284622}, {
"4p+"
, -11.644579259761},
622
{
"5s+"
, -2.201099262544}, {
"4d-"
, -6.639677285311},
623
{
"4d+"
, -6.379371712464}, {
"5p-"
, -1.291992895707},
624
{
"5p+"
, -1.109514908797}, {
"6s+"
, -0.187656529538},
625
{
"4f-"
, -0.503307612362}, {
"4f+"
, -0.463872589621}},
626
{},
627
{}},
628
{
"H"
,
629
"[]"
,
630
"4s3pd4f"
,
631
{{
"1s+"
, -0.500006655517},
632
{
"2s+"
, -0.125002080054},
633
{
"3s+"
, -0.055556295136},
634
{
"4s+"
, -0.031250338012},
635
{
"2p-"
, -0.125002080189},
636
{
"3p-"
, -0.055556295176},
637
{
"2p+"
, -0.125000416029},
638
{
"3p+"
, -0.055555802091},
639
{
"3d-"
, -0.055555802091},
640
{
"3d+"
, -0.055555637734},
641
{
"4f-"
, -0.031250060671},
642
{
"4f+"
, -0.031250026002}},
643
{},
644
{}}};
645
646
// Test data: Energy data from Dzuba to compare:
647
const
auto
compare_VD =
648
std::vector{std::tuple{
"Cs"
,
"[Xe]"
,
"6sp5d4f"
,
649
std::vector{std::tuple{
"1s"
, -1330.1184079},
650
{
"2s"
, -212.56439663},
651
{
"2p-"
, -199.42944037},
652
{
"2p+"
, -186.43647026},
653
{
"3s"
, -45.96972942},
654
{
"3p-"
, -40.44830928},
655
{
"3p+"
, -37.89427721},
656
{
"3d-"
, -28.30948577},
657
{
"3d+"
, -27.77512428},
658
{
"4s"
, -9.51281865},
659
{
"4p-"
, -7.44628611},
660
{
"4p+"
, -6.92099323},
661
{
"4d-"
, -3.48561406},
662
{
"4d+"
, -3.39689365},
663
{
"5s"
, -1.48980518},
664
{
"5p-"
, -0.90789778},
665
{
"5p+"
, -0.84033869},
666
{
"6s"
, -0.12736812},
667
{
"6p-"
, -0.0856159},
668
{
"6p+"
, -0.08378548},
669
{
"5d-"
, -0.06441964},
670
{
"5d+"
, -0.06452977},
671
{
"4f-"
, -0.03127282},
672
{
"4f+"
, -0.03127381}}},
673
{
"Tl"
,
674
"[Hg]"
,
675
"7s6pd5f"
,
676
{{
"7s"
, -0.09617972},
677
{
"6p-"
, -0.19967517},
678
{
"6p+"
, -0.16692635},
679
{
"6d-"
, -0.05566914},
680
{
"6d+"
, -0.05543768}
/*,
681
{"5f-", -0.03126984},
682
{"5f+", -0.03127045}*/
}},
683
{
"Yb"
,
684
"[Xe],4f14"
,
685
"7sp5d5f"
,
686
{{
"6s"
, -0.41366446},
687
{
"6p-"
, -0.30111301},
688
{
"6p+"
, -0.28830673},
689
{
"5d-"
, -0.30307172},
690
{
"5d+"
, -0.30088656},
691
{
"5f-"
, -0.12509665},
692
{
"5f+"
, -0.12507894}}}};
693
694
}
// namespace HF_test_data
695
}
// namespace UnitTest
Generated on Wed Jan 29 2025 05:05:22 for ampsci by
1.9.8
1.9.8