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d3bj_reference_data.hpp
Go to the documentation of this file.
1#pragma once
2
3/**
4 * DFT-D3(BJ) reference data for elements currently supported by Q3.
5 *
6 * Physical constants (coordination-number-dependent C6 dispersion
7 * coefficients, covalent radii, <r^4>/<r^2> ratios), not source code:
8 * extracted from the tables published in
9 *
10 * S. Grimme, J. Antony, S. Ehrlich, H. Krieg,
11 * J. Chem. Phys. 132, 154104 (2010)
12 * S. Grimme, S. Ehrlich, L. Goerigk,
13 * J. Comput. Chem. 32, 1456 (2011) (Becke-Johnson damping)
14 *
15 * and cross-checked against Quantum ESPRESSO's dft-d3 module (a
16 * GPL-licensed repackaging of Grimme's reference code) purely to
17 * confirm which published values it uses -- this file is an original,
18 * independent re-implementation covering only the elements Q3
19 * currently supports (Si, Cu, Fe, Ni, Cr, C), not a derivative of
20 * that GPL source.
21 *
22 * C6ReferencePoint entries are the (CN_i, CN_j, C6) grid used by the
23 * Gaussian-weighted coordination-number interpolation (Grimme 2010,
24 * eq. 8); r2r4/rcov are indexed directly by atomic number. Entries
25 * are pre-symmetrized (both (Z_i,Z_j) and (Z_j,Z_i) orderings present)
26 * so callers need only match (Z_i, Z_j) directly, never the swap.
27 */
28
29#include <array>
30
31#include "layer_0_core/types/init.hpp"
32
33namespace q3::dispersion {
34
35/// sqrt(0.5 * <r^4>/<r^2> * sqrt(Z)) atomic values, indexed by atomic number (1-based).
36inline Real r2r4_by_atomic_number(int atomic_number) {
37 switch (atomic_number) {
38 case 6:
39 return 3.10492822; // C
40 case 14:
41 return 4.88284902; // Si
42 case 24:
43 return 5.54643096; // Cr
44 case 26:
45 return 5.58415602; // Fe
46 case 28:
47 return 5.28497229; // Ni
48 case 29:
49 return 5.22592821; // Cu
50 default:
51 return 0.0;
52 }
53}
54
55/// D3 covalent radii (Pyykko-Atsumi, metals scaled -10%), indexed by atomic number.
56inline Real rcov_by_atomic_number(int atomic_number) {
57 switch (atomic_number) {
58 case 6:
59 return 1.88972601; // C
60 case 14:
61 return 2.62041997; // Si
62 case 24:
63 return 2.77159820; // Cr
64 case 26:
65 return 2.62041997; // Fe
66 case 28:
67 return 2.49443835; // Ni
68 case 29:
69 return 2.54483100; // Cu
70 default:
71 return 0.0;
72 }
73}
74
75/// One (CN_i, CN_j) -> C6 grid point for an ordered element pair (Z_i, Z_j).
83
84constexpr int number_of_c6_reference_points = 484;
85
86/**
87 * Reference grid restricted to element pairs among {C, Si, Cr, Fe, Ni, Cu}.
88 * Pre-symmetrized: query (Z_i, Z_j) directly, both orderings are present.
89 */
90inline const std::array<C6ReferencePoint, number_of_c6_reference_points>& c6_reference_table() {
91 static const std::array<C6ReferencePoint, number_of_c6_reference_points> table = {{
92 {6, 6, 18.206700, 3.984400, 3.984400}, {6, 6, 21.537700, 2.998700, 3.984400},
93 {6, 6, 21.537700, 3.984400, 2.998700}, {6, 6, 22.951700, 1.998500, 3.984400},
94 {6, 6, 22.951700, 3.984400, 1.998500}, {6, 6, 25.780900, 2.998700, 2.998700},
95 {6, 6, 27.506300, 1.998500, 2.998700}, {6, 6, 27.506300, 2.998700, 1.998500},
96 {6, 6, 27.520600, 0.986800, 3.984400}, {6, 6, 27.520600, 3.984400, 0.986800},
97 {6, 6, 29.283000, 0.000000, 3.984400}, {6, 6, 29.283000, 3.984400, 0.000000},
98 {6, 6, 29.360200, 1.998500, 1.998500}, {6, 6, 33.254000, 0.986800, 2.998700},
99 {6, 6, 33.254000, 2.998700, 0.986800}, {6, 6, 35.412900, 0.000000, 2.998700},
100 {6, 6, 35.412900, 2.998700, 0.000000}, {6, 6, 35.521900, 0.986800, 1.998500},
101 {6, 6, 35.521900, 1.998500, 0.986800}, {6, 6, 37.841900, 0.000000, 1.998500},
102 {6, 6, 37.841900, 1.998500, 0.000000}, {6, 6, 43.245200, 0.986800, 0.986800},
103 {6, 6, 46.068100, 0.000000, 0.986800}, {6, 6, 46.068100, 0.986800, 0.000000},
104 {6, 6, 49.113000, 0.000000, 0.000000}, {6, 14, 50.205300, 3.984400, 3.867700},
105 {6, 14, 59.158300, 3.984400, 2.940700}, {6, 14, 60.868700, 3.984400, 1.943500},
106 {6, 14, 61.216900, 2.998700, 3.867700}, {6, 14, 64.967200, 3.984400, 0.950700},
107 {6, 14, 65.487900, 1.998500, 3.867700}, {6, 14, 69.722400, 3.984400, 0.000000},
108 {6, 14, 72.953000, 2.998700, 2.940700}, {6, 14, 74.996700, 2.998700, 1.943500},
109 {6, 14, 78.057400, 1.998500, 2.940700}, {6, 14, 80.142700, 0.986800, 3.867700},
110 {6, 14, 80.261800, 2.998700, 0.950700}, {6, 14, 80.261900, 1.998500, 1.943500},
111 {6, 14, 85.522300, 0.000000, 3.867700}, {6, 14, 85.906800, 1.998500, 0.950700},
112 {6, 14, 86.399900, 2.998700, 0.000000}, {6, 14, 92.493100, 1.998500, 0.000000},
113 {6, 14, 96.287200, 0.986800, 2.940700}, {6, 14, 98.927800, 0.986800, 1.943500},
114 {6, 14, 102.720200, 0.000000, 2.940700}, {6, 14, 105.571300, 0.000000, 1.943500},
115 {6, 14, 106.080600, 0.986800, 0.950700}, {6, 14, 113.204600, 0.000000, 0.950700},
116 {6, 14, 114.440500, 0.986800, 0.000000}, {6, 14, 122.138700, 0.000000, 0.000000},
117 {6, 24, 51.461000, 3.984400, 10.619100}, {6, 24, 62.396300, 2.998700, 10.619100},
118 {6, 24, 66.556800, 3.984400, 1.826900}, {6, 24, 66.613100, 1.998500, 10.619100},
119 {6, 24, 81.233500, 0.986800, 10.619100}, {6, 24, 82.233100, 2.998700, 1.826900},
120 {6, 24, 86.546400, 0.000000, 10.619100}, {6, 24, 87.888900, 1.998500, 1.826900},
121 {6, 24, 91.023300, 3.984400, 0.000000}, {6, 24, 108.582000, 0.986800, 1.826900},
122 {6, 24, 115.369700, 2.998700, 0.000000}, {6, 24, 115.718200, 0.000000, 1.826900},
123 {6, 24, 123.259100, 1.998500, 0.000000}, {6, 24, 155.117100, 0.986800, 0.000000},
124 {6, 24, 164.988200, 0.000000, 0.000000}, {6, 26, 43.990200, 3.984400, 9.137600},
125 {6, 26, 52.992800, 2.998700, 9.137600}, {6, 26, 56.542900, 1.998500, 9.137600},
126 {6, 26, 58.177600, 3.984400, 1.648300}, {6, 26, 68.629300, 0.986800, 9.137600},
127 {6, 26, 71.211000, 2.998700, 1.648300}, {6, 26, 73.107900, 0.000000, 9.137600},
128 {6, 26, 76.113200, 1.998500, 1.648300}, {6, 26, 79.263000, 3.984400, 0.000000},
129 {6, 26, 93.384800, 0.986800, 1.648300}, {6, 26, 99.588000, 0.000000, 1.648300},
130 {6, 26, 99.901700, 2.998700, 0.000000}, {6, 26, 106.732600, 1.998500, 0.000000},
131 {6, 26, 133.770000, 0.986800, 0.000000}, {6, 26, 142.346700, 0.000000, 0.000000},
132 {6, 28, 46.907100, 3.984400, 6.545800}, {6, 28, 48.414900, 3.984400, 6.291800},
133 {6, 28, 54.239700, 3.984400, 1.793700}, {6, 28, 57.004600, 2.998700, 6.545800},
134 {6, 28, 59.198000, 2.998700, 6.291800}, {6, 28, 60.867800, 1.998500, 6.545800},
135 {6, 28, 63.209200, 1.998500, 6.291800}, {6, 28, 66.389700, 2.998700, 1.793700},
136 {6, 28, 70.944400, 1.998500, 1.793700}, {6, 28, 74.314900, 0.986800, 6.545800},
137 {6, 28, 77.512400, 0.986800, 6.291800}, {6, 28, 79.205600, 0.000000, 6.545800},
138 {6, 28, 82.593000, 0.000000, 6.291800}, {6, 28, 86.660100, 3.984400, 0.000000},
139 {6, 28, 87.043200, 0.986800, 1.793700}, {6, 28, 92.810700, 0.000000, 1.793700},
140 {6, 28, 109.230500, 2.998700, 0.000000}, {6, 28, 116.807200, 1.998500, 0.000000},
141 {6, 28, 146.271100, 0.986800, 0.000000}, {6, 28, 155.850700, 0.000000, 0.000000},
142 {6, 29, 52.798400, 3.984400, 0.957600}, {6, 29, 64.964100, 2.998700, 0.957600},
143 {6, 29, 67.082300, 3.984400, 0.000000}, {6, 29, 69.405800, 1.998500, 0.957600},
144 {6, 29, 84.202800, 2.998700, 0.000000}, {6, 29, 85.473100, 0.986800, 0.957600},
145 {6, 29, 89.951500, 1.998500, 0.000000}, {6, 29, 91.102500, 0.000000, 0.957600},
146 {6, 29, 112.391400, 0.986800, 0.000000}, {6, 29, 119.635000, 0.000000, 0.000000},
147 {14, 6, 50.205300, 3.867700, 3.984400}, {14, 6, 59.158300, 2.940700, 3.984400},
148 {14, 6, 60.868700, 1.943500, 3.984400}, {14, 6, 61.216900, 3.867700, 2.998700},
149 {14, 6, 64.967200, 0.950700, 3.984400}, {14, 6, 65.487900, 3.867700, 1.998500},
150 {14, 6, 69.722400, 0.000000, 3.984400}, {14, 6, 72.953000, 2.940700, 2.998700},
151 {14, 6, 74.996700, 1.943500, 2.998700}, {14, 6, 78.057400, 2.940700, 1.998500},
152 {14, 6, 80.142700, 3.867700, 0.986800}, {14, 6, 80.261800, 0.950700, 2.998700},
153 {14, 6, 80.261900, 1.943500, 1.998500}, {14, 6, 85.522300, 3.867700, 0.000000},
154 {14, 6, 85.906800, 0.950700, 1.998500}, {14, 6, 86.399900, 0.000000, 2.998700},
155 {14, 6, 92.493100, 0.000000, 1.998500}, {14, 6, 96.287200, 2.940700, 0.986800},
156 {14, 6, 98.927800, 1.943500, 0.986800}, {14, 6, 102.720200, 2.940700, 0.000000},
157 {14, 6, 105.571300, 1.943500, 0.000000}, {14, 6, 106.080600, 0.950700, 0.986800},
158 {14, 6, 113.204600, 0.950700, 0.000000}, {14, 6, 114.440500, 0.000000, 0.986800},
159 {14, 6, 122.138700, 0.000000, 0.000000}, {14, 14, 149.773400, 3.867700, 3.867700},
160 {14, 14, 181.023700, 2.940700, 3.867700}, {14, 14, 181.023700, 3.867700, 2.940700},
161 {14, 14, 185.999600, 1.943500, 3.867700}, {14, 14, 185.999600, 3.867700, 1.943500},
162 {14, 14, 199.753000, 0.950700, 3.867700}, {14, 14, 199.753000, 3.867700, 0.950700},
163 {14, 14, 215.899800, 0.000000, 3.867700}, {14, 14, 215.899800, 3.867700, 0.000000},
164 {14, 14, 221.504600, 2.940700, 2.940700}, {14, 14, 227.188200, 1.943500, 2.940700},
165 {14, 14, 227.188200, 2.940700, 1.943500}, {14, 14, 233.125400, 1.943500, 1.943500},
166 {14, 14, 244.628800, 0.950700, 2.940700}, {14, 14, 244.628800, 2.940700, 0.950700},
167 {14, 14, 250.937600, 0.950700, 1.943500}, {14, 14, 250.937600, 1.943500, 0.950700},
168 {14, 14, 265.118900, 0.000000, 2.940700}, {14, 14, 265.118900, 2.940700, 0.000000},
169 {14, 14, 270.265000, 0.950700, 0.950700}, {14, 14, 271.884400, 0.000000, 1.943500},
170 {14, 14, 271.884400, 1.943500, 0.000000}, {14, 14, 292.999400, 0.000000, 0.950700},
171 {14, 14, 292.999400, 0.950700, 0.000000}, {14, 14, 317.857400, 0.000000, 0.000000},
172 {14, 24, 150.834400, 3.867700, 10.619100}, {14, 24, 182.185400, 2.940700, 10.619100},
173 {14, 24, 187.003600, 1.943500, 10.619100}, {14, 24, 200.734400, 0.950700, 10.619100},
174 {14, 24, 203.963300, 3.867700, 1.826900}, {14, 24, 216.800100, 0.000000, 10.619100},
175 {14, 24, 250.882700, 2.940700, 1.826900}, {14, 24, 256.968200, 1.943500, 1.826900},
176 {14, 24, 276.951200, 0.950700, 1.826900}, {14, 24, 294.503700, 3.867700, 0.000000},
177 {14, 24, 300.392800, 0.000000, 1.826900}, {14, 24, 372.783800, 2.940700, 0.000000},
178 {14, 24, 379.938500, 1.943500, 0.000000}, {14, 24, 411.887900, 0.950700, 0.000000},
179 {14, 24, 449.221600, 0.000000, 0.000000}, {14, 26, 126.893200, 3.867700, 9.137600},
180 {14, 26, 152.316400, 2.940700, 9.137600}, {14, 26, 156.443700, 1.943500, 9.137600},
181 {14, 26, 167.691700, 0.950700, 9.137600}, {14, 26, 174.675800, 3.867700, 1.648300},
182 {14, 26, 180.834600, 0.000000, 9.137600}, {14, 26, 212.512600, 2.940700, 1.648300},
183 {14, 26, 218.064600, 1.943500, 1.648300}, {14, 26, 234.484300, 0.950700, 1.648300},
184 {14, 26, 253.396500, 3.867700, 0.000000}, {14, 26, 253.763800, 0.000000, 1.648300},
185 {14, 26, 318.858900, 2.940700, 0.000000}, {14, 26, 325.311700, 1.943500, 0.000000},
186 {14, 26, 352.240800, 0.950700, 0.000000}, {14, 26, 383.744500, 0.000000, 0.000000},
187 {14, 28, 138.263500, 3.867700, 6.545800}, {14, 28, 144.664400, 3.867700, 6.291800},
188 {14, 28, 162.763200, 3.867700, 1.793700}, {14, 28, 167.317300, 2.940700, 6.545800},
189 {14, 28, 171.726900, 1.943500, 6.545800}, {14, 28, 176.314300, 2.940700, 6.291800},
190 {14, 28, 180.767300, 1.943500, 6.291800}, {14, 28, 184.417500, 0.950700, 6.545800},
191 {14, 28, 194.418400, 0.950700, 6.291800}, {14, 28, 198.150600, 2.940700, 1.793700},
192 {14, 28, 199.285500, 0.000000, 6.545800}, {14, 28, 203.277700, 1.943500, 1.793700},
193 {14, 28, 210.418800, 0.000000, 6.291800}, {14, 28, 218.606600, 0.950700, 1.793700},
194 {14, 28, 236.595200, 0.000000, 1.793700}, {14, 28, 277.679400, 3.867700, 0.000000},
195 {14, 28, 348.247700, 2.940700, 0.000000}, {14, 28, 355.764100, 1.943500, 0.000000},
196 {14, 28, 385.004800, 0.950700, 0.000000}, {14, 28, 419.359300, 0.000000, 0.000000},
197 {14, 29, 160.194600, 3.867700, 0.957600}, {14, 29, 196.299600, 2.940700, 0.957600},
198 {14, 29, 201.157300, 1.943500, 0.957600}, {14, 29, 212.528100, 3.867700, 0.000000},
199 {14, 29, 216.615400, 0.950700, 0.957600}, {14, 29, 234.754800, 0.000000, 0.957600},
200 {14, 29, 266.312000, 2.940700, 0.000000}, {14, 29, 271.891100, 1.943500, 0.000000},
201 {14, 29, 294.140600, 0.950700, 0.000000}, {14, 29, 320.191300, 0.000000, 0.000000},
202 {24, 6, 51.461000, 10.619100, 3.984400}, {24, 6, 62.396300, 10.619100, 2.998700},
203 {24, 6, 66.556800, 1.826900, 3.984400}, {24, 6, 66.613100, 10.619100, 1.998500},
204 {24, 6, 81.233500, 10.619100, 0.986800}, {24, 6, 82.233100, 1.826900, 2.998700},
205 {24, 6, 86.546400, 10.619100, 0.000000}, {24, 6, 87.888900, 1.826900, 1.998500},
206 {24, 6, 91.023300, 0.000000, 3.984400}, {24, 6, 108.582000, 1.826900, 0.986800},
207 {24, 6, 115.369700, 0.000000, 2.998700}, {24, 6, 115.718200, 1.826900, 0.000000},
208 {24, 6, 123.259100, 0.000000, 1.998500}, {24, 6, 155.117100, 0.000000, 0.986800},
209 {24, 6, 164.988200, 0.000000, 0.000000}, {24, 14, 150.834400, 10.619100, 3.867700},
210 {24, 14, 182.185400, 10.619100, 2.940700}, {24, 14, 187.003600, 10.619100, 1.943500},
211 {24, 14, 200.734400, 10.619100, 0.950700}, {24, 14, 203.963300, 1.826900, 3.867700},
212 {24, 14, 216.800100, 10.619100, 0.000000}, {24, 14, 250.882700, 1.826900, 2.940700},
213 {24, 14, 256.968200, 1.826900, 1.943500}, {24, 14, 276.951200, 1.826900, 0.950700},
214 {24, 14, 294.503700, 0.000000, 3.867700}, {24, 14, 300.392800, 1.826900, 0.000000},
215 {24, 14, 372.783800, 0.000000, 2.940700}, {24, 14, 379.938500, 0.000000, 1.943500},
216 {24, 14, 411.887900, 0.000000, 0.950700}, {24, 14, 449.221600, 0.000000, 0.000000},
217 {24, 24, 153.343500, 10.619100, 10.619100}, {24, 24, 206.342600, 1.826900, 10.619100},
218 {24, 24, 206.342600, 10.619100, 1.826900}, {24, 24, 285.690500, 1.826900, 1.826900},
219 {24, 24, 298.489400, 0.000000, 10.619100}, {24, 24, 298.489400, 10.619100, 0.000000},
220 {24, 24, 430.235300, 0.000000, 1.826900}, {24, 24, 430.235300, 1.826900, 0.000000},
221 {24, 24, 690.742500, 0.000000, 0.000000}, {24, 26, 129.344400, 10.619100, 9.137600},
222 {24, 26, 172.303600, 1.826900, 9.137600}, {24, 26, 176.660700, 10.619100, 1.648300},
223 {24, 26, 240.783400, 1.826900, 1.648300}, {24, 26, 245.762900, 0.000000, 9.137600},
224 {24, 26, 256.827800, 10.619100, 0.000000}, {24, 26, 353.270900, 0.000000, 1.648300},
225 {24, 26, 367.078500, 1.826900, 0.000000}, {24, 26, 581.811400, 0.000000, 0.000000},
226 {24, 28, 140.474800, 10.619100, 6.545800}, {24, 28, 146.988500, 10.619100, 6.291800},
227 {24, 28, 164.784700, 10.619100, 1.793700}, {24, 28, 189.620300, 1.826900, 6.545800},
228 {24, 28, 200.459800, 1.826900, 6.291800}, {24, 28, 224.717600, 1.826900, 1.793700},
229 {24, 28, 275.255100, 0.000000, 6.545800}, {24, 28, 280.297700, 10.619100, 0.000000},
230 {24, 28, 295.859900, 0.000000, 6.291800}, {24, 28, 330.380800, 0.000000, 1.793700},
231 {24, 28, 399.453000, 1.826900, 0.000000}, {24, 28, 626.647200, 0.000000, 0.000000},
232 {24, 29, 162.354500, 10.619100, 0.957600}, {24, 29, 215.502300, 10.619100, 0.000000},
233 {24, 29, 223.400900, 1.826900, 0.957600}, {24, 29, 306.118100, 1.826900, 0.000000},
234 {24, 29, 333.501400, 0.000000, 0.957600}, {24, 29, 480.693800, 0.000000, 0.000000},
235 {26, 6, 43.990200, 9.137600, 3.984400}, {26, 6, 52.992800, 9.137600, 2.998700},
236 {26, 6, 56.542900, 9.137600, 1.998500}, {26, 6, 58.177600, 1.648300, 3.984400},
237 {26, 6, 68.629300, 9.137600, 0.986800}, {26, 6, 71.211000, 1.648300, 2.998700},
238 {26, 6, 73.107900, 9.137600, 0.000000}, {26, 6, 76.113200, 1.648300, 1.998500},
239 {26, 6, 79.263000, 0.000000, 3.984400}, {26, 6, 93.384800, 1.648300, 0.986800},
240 {26, 6, 99.588000, 1.648300, 0.000000}, {26, 6, 99.901700, 0.000000, 2.998700},
241 {26, 6, 106.732600, 0.000000, 1.998500}, {26, 6, 133.770000, 0.000000, 0.986800},
242 {26, 6, 142.346700, 0.000000, 0.000000}, {26, 14, 126.893200, 9.137600, 3.867700},
243 {26, 14, 152.316400, 9.137600, 2.940700}, {26, 14, 156.443700, 9.137600, 1.943500},
244 {26, 14, 167.691700, 9.137600, 0.950700}, {26, 14, 174.675800, 1.648300, 3.867700},
245 {26, 14, 180.834600, 9.137600, 0.000000}, {26, 14, 212.512600, 1.648300, 2.940700},
246 {26, 14, 218.064600, 1.648300, 1.943500}, {26, 14, 234.484300, 1.648300, 0.950700},
247 {26, 14, 253.396500, 0.000000, 3.867700}, {26, 14, 253.763800, 1.648300, 0.000000},
248 {26, 14, 318.858900, 0.000000, 2.940700}, {26, 14, 325.311700, 0.000000, 1.943500},
249 {26, 14, 352.240800, 0.000000, 0.950700}, {26, 14, 383.744500, 0.000000, 0.000000},
250 {26, 24, 129.344400, 9.137600, 10.619100}, {26, 24, 172.303600, 9.137600, 1.826900},
251 {26, 24, 176.660700, 1.648300, 10.619100}, {26, 24, 240.783400, 1.648300, 1.826900},
252 {26, 24, 245.762900, 9.137600, 0.000000}, {26, 24, 256.827800, 0.000000, 10.619100},
253 {26, 24, 353.270900, 1.648300, 0.000000}, {26, 24, 367.078500, 0.000000, 1.826900},
254 {26, 24, 581.811400, 0.000000, 0.000000}, {26, 26, 109.504100, 9.137600, 9.137600},
255 {26, 26, 148.317100, 1.648300, 9.137600}, {26, 26, 148.317100, 9.137600, 1.648300},
256 {26, 26, 204.992500, 1.648300, 1.648300}, {26, 26, 212.110900, 0.000000, 9.137600},
257 {26, 26, 212.110900, 9.137600, 0.000000}, {26, 26, 303.048000, 0.000000, 1.648300},
258 {26, 26, 303.048000, 1.648300, 0.000000}, {26, 26, 491.334900, 0.000000, 0.000000},
259 {26, 28, 118.380000, 9.137600, 6.545800}, {26, 28, 123.441700, 9.137600, 6.291800},
260 {26, 28, 138.342400, 9.137600, 1.793700}, {26, 28, 162.129300, 1.648300, 6.545800},
261 {26, 28, 170.311700, 1.648300, 6.291800}, {26, 28, 191.179800, 1.648300, 1.793700},
262 {26, 28, 231.642200, 9.137600, 0.000000}, {26, 28, 236.684200, 0.000000, 6.545800},
263 {26, 28, 253.536500, 0.000000, 6.291800}, {26, 28, 283.301100, 0.000000, 1.793700},
264 {26, 28, 331.061400, 1.648300, 0.000000}, {26, 28, 530.322100, 0.000000, 0.000000},
265 {26, 29, 135.901900, 9.137600, 0.957600}, {26, 29, 178.392400, 9.137600, 0.000000},
266 {26, 29, 188.944500, 1.648300, 0.957600}, {26, 29, 253.703800, 1.648300, 0.000000},
267 {26, 29, 285.101800, 0.000000, 0.957600}, {26, 29, 406.726800, 0.000000, 0.000000},
268 {28, 6, 46.907100, 6.545800, 3.984400}, {28, 6, 48.414900, 6.291800, 3.984400},
269 {28, 6, 54.239700, 1.793700, 3.984400}, {28, 6, 57.004600, 6.545800, 2.998700},
270 {28, 6, 59.198000, 6.291800, 2.998700}, {28, 6, 60.867800, 6.545800, 1.998500},
271 {28, 6, 63.209200, 6.291800, 1.998500}, {28, 6, 66.389700, 1.793700, 2.998700},
272 {28, 6, 70.944400, 1.793700, 1.998500}, {28, 6, 74.314900, 6.545800, 0.986800},
273 {28, 6, 77.512400, 6.291800, 0.986800}, {28, 6, 79.205600, 6.545800, 0.000000},
274 {28, 6, 82.593000, 6.291800, 0.000000}, {28, 6, 86.660100, 0.000000, 3.984400},
275 {28, 6, 87.043200, 1.793700, 0.986800}, {28, 6, 92.810700, 1.793700, 0.000000},
276 {28, 6, 109.230500, 0.000000, 2.998700}, {28, 6, 116.807200, 0.000000, 1.998500},
277 {28, 6, 146.271100, 0.000000, 0.986800}, {28, 6, 155.850700, 0.000000, 0.000000},
278 {28, 14, 138.263500, 6.545800, 3.867700}, {28, 14, 144.664400, 6.291800, 3.867700},
279 {28, 14, 162.763200, 1.793700, 3.867700}, {28, 14, 167.317300, 6.545800, 2.940700},
280 {28, 14, 171.726900, 6.545800, 1.943500}, {28, 14, 176.314300, 6.291800, 2.940700},
281 {28, 14, 180.767300, 6.291800, 1.943500}, {28, 14, 184.417500, 6.545800, 0.950700},
282 {28, 14, 194.418400, 6.291800, 0.950700}, {28, 14, 198.150600, 1.793700, 2.940700},
283 {28, 14, 199.285500, 6.545800, 0.000000}, {28, 14, 203.277700, 1.793700, 1.943500},
284 {28, 14, 210.418800, 6.291800, 0.000000}, {28, 14, 218.606600, 1.793700, 0.950700},
285 {28, 14, 236.595200, 1.793700, 0.000000}, {28, 14, 277.679400, 0.000000, 3.867700},
286 {28, 14, 348.247700, 0.000000, 2.940700}, {28, 14, 355.764100, 0.000000, 1.943500},
287 {28, 14, 385.004800, 0.000000, 0.950700}, {28, 14, 419.359300, 0.000000, 0.000000},
288 {28, 24, 140.474800, 6.545800, 10.619100}, {28, 24, 146.988500, 6.291800, 10.619100},
289 {28, 24, 164.784700, 1.793700, 10.619100}, {28, 24, 189.620300, 6.545800, 1.826900},
290 {28, 24, 200.459800, 6.291800, 1.826900}, {28, 24, 224.717600, 1.793700, 1.826900},
291 {28, 24, 275.255100, 6.545800, 0.000000}, {28, 24, 280.297700, 0.000000, 10.619100},
292 {28, 24, 295.859900, 6.291800, 0.000000}, {28, 24, 330.380800, 1.793700, 0.000000},
293 {28, 24, 399.453000, 0.000000, 1.826900}, {28, 24, 626.647200, 0.000000, 0.000000},
294 {28, 26, 118.380000, 6.545800, 9.137600}, {28, 26, 123.441700, 6.291800, 9.137600},
295 {28, 26, 138.342400, 1.793700, 9.137600}, {28, 26, 162.129300, 6.545800, 1.648300},
296 {28, 26, 170.311700, 6.291800, 1.648300}, {28, 26, 191.179800, 1.793700, 1.648300},
297 {28, 26, 231.642200, 0.000000, 9.137600}, {28, 26, 236.684200, 6.545800, 0.000000},
298 {28, 26, 253.536500, 6.291800, 0.000000}, {28, 26, 283.301100, 1.793700, 0.000000},
299 {28, 26, 331.061400, 0.000000, 1.648300}, {28, 26, 530.322100, 0.000000, 0.000000},
300 {28, 28, 128.782000, 6.545800, 6.545800}, {28, 28, 134.893300, 6.291800, 6.545800},
301 {28, 28, 134.893300, 6.545800, 6.291800}, {28, 28, 141.876300, 6.291800, 6.291800},
302 {28, 28, 151.240900, 1.793700, 6.545800}, {28, 28, 151.240900, 6.545800, 1.793700},
303 {28, 28, 158.940500, 1.793700, 6.291800}, {28, 28, 158.940500, 6.291800, 1.793700},
304 {28, 28, 178.331100, 1.793700, 1.793700}, {28, 28, 258.388800, 0.000000, 6.545800},
305 {28, 28, 258.388800, 6.545800, 0.000000}, {28, 28, 276.232700, 0.000000, 6.291800},
306 {28, 28, 276.232700, 6.291800, 0.000000}, {28, 28, 309.254300, 0.000000, 1.793700},
307 {28, 28, 309.254300, 1.793700, 0.000000}, {28, 28, 574.743600, 0.000000, 0.000000},
308 {28, 29, 149.147900, 6.545800, 0.957600}, {28, 29, 157.339600, 6.291800, 0.957600},
309 {28, 29, 176.335800, 1.793700, 0.957600}, {28, 29, 198.520200, 6.545800, 0.000000},
310 {28, 29, 212.143400, 6.291800, 0.000000}, {28, 29, 237.120000, 1.793700, 0.000000},
311 {28, 29, 310.513300, 0.000000, 0.957600}, {28, 29, 439.636500, 0.000000, 0.000000},
312 {29, 6, 52.798400, 0.957600, 3.984400}, {29, 6, 64.964100, 0.957600, 2.998700},
313 {29, 6, 67.082300, 0.000000, 3.984400}, {29, 6, 69.405800, 0.957600, 1.998500},
314 {29, 6, 84.202800, 0.000000, 2.998700}, {29, 6, 85.473100, 0.957600, 0.986800},
315 {29, 6, 89.951500, 0.000000, 1.998500}, {29, 6, 91.102500, 0.957600, 0.000000},
316 {29, 6, 112.391400, 0.000000, 0.986800}, {29, 6, 119.635000, 0.000000, 0.000000},
317 {29, 14, 160.194600, 0.957600, 3.867700}, {29, 14, 196.299600, 0.957600, 2.940700},
318 {29, 14, 201.157300, 0.957600, 1.943500}, {29, 14, 212.528100, 0.000000, 3.867700},
319 {29, 14, 216.615400, 0.957600, 0.950700}, {29, 14, 234.754800, 0.957600, 0.000000},
320 {29, 14, 266.312000, 0.000000, 2.940700}, {29, 14, 271.891100, 0.000000, 1.943500},
321 {29, 14, 294.140600, 0.000000, 0.950700}, {29, 14, 320.191300, 0.000000, 0.000000},
322 {29, 24, 162.354500, 0.957600, 10.619100}, {29, 24, 215.502300, 0.000000, 10.619100},
323 {29, 24, 223.400900, 0.957600, 1.826900}, {29, 24, 306.118100, 0.000000, 1.826900},
324 {29, 24, 333.501400, 0.957600, 0.000000}, {29, 24, 480.693800, 0.000000, 0.000000},
325 {29, 26, 135.901900, 0.957600, 9.137600}, {29, 26, 178.392400, 0.000000, 9.137600},
326 {29, 26, 188.944500, 0.957600, 1.648300}, {29, 26, 253.703800, 0.000000, 1.648300},
327 {29, 26, 285.101800, 0.957600, 0.000000}, {29, 26, 406.726800, 0.000000, 0.000000},
328 {29, 28, 149.147900, 0.957600, 6.545800}, {29, 28, 157.339600, 0.957600, 6.291800},
329 {29, 28, 176.335800, 0.957600, 1.793700}, {29, 28, 198.520200, 0.000000, 6.545800},
330 {29, 28, 212.143400, 0.000000, 6.291800}, {29, 28, 237.120000, 0.000000, 1.793700},
331 {29, 28, 310.513300, 0.957600, 0.000000}, {29, 28, 439.636500, 0.000000, 0.000000},
332 {29, 29, 174.996900, 0.957600, 0.957600}, {29, 29, 238.120700, 0.000000, 0.957600},
333 {29, 29, 238.120700, 0.957600, 0.000000}, {29, 29, 337.180800, 0.000000, 0.000000},
334 }};
335 return table;
336}
337
338} // namespace q3::dispersion
init.hpp
q3::dispersion::r2r4_by_atomic_number
Real r2r4_by_atomic_number(int atomic_number)
sqrt(0.5 * <r^4>/<r^2> * sqrt(Z)) atomic values, indexed by atomic number (1-based).
Definition d3bj_reference_data.hpp:36
q3::dispersion::rcov_by_atomic_number
Real rcov_by_atomic_number(int atomic_number)
D3 covalent radii (Pyykko-Atsumi, metals scaled -10%), indexed by atomic number.
Definition d3bj_reference_data.hpp:56
q3::dispersion::number_of_c6_reference_points
constexpr int number_of_c6_reference_points
Definition d3bj_reference_data.hpp:84
q3::dispersion::c6_reference_table
const std::array< C6ReferencePoint, number_of_c6_reference_points > & c6_reference_table()
Definition d3bj_reference_data.hpp:90
q3::Real
double Real
Definition type_aliases.hpp:20
q3::dispersion::C6ReferencePoint
One (CN_i, CN_j) -> C6 grid point for an ordered element pair (Z_i, Z_j).
Definition d3bj_reference_data.hpp:76