atomes 1.1.14
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mendeleiev.F90
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1! This file is part of the 'atomes' software.
2!
3! 'atomes' is free software: you can redistribute it and/or modify it under the terms
4! of the GNU Affero General Public License as published by the Free Software Foundation,
5! either version 3 of the License, or (at your option) any later version.
6!
7! 'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
8! without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
9! See the GNU General Public License for more details.
10!
11! You should have received a copy of the GNU Affero General Public License along with 'atomes'.
12! If not, see <https://www.gnu.org/licenses/>
13!
14! Copyright (C) 2022-2024 by CNRS and University of Strasbourg
15!
20
21MODULE mendeleiev
22
23INTEGER :: maxe=118
24
25CHARACTER (LEN=2), DIMENSION(118), PARAMETER :: atsym=(/ &
26 'H ', 'He', 'Li', 'Be', 'B ', 'C ', 'N ', 'O ', 'F ', &
27 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P ', 'S ', 'Cl', 'Ar', &
28 'K ', 'Ca', 'Sc', 'Ti', 'V ', 'Cr', 'Mn', 'Fe', 'Co', &
29 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', &
30 'Rb', 'Sr', 'Y ', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', &
31 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'Te', 'I ', 'Xe', &
32 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', &
33 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', &
34 'Ta', 'W ', 'Re', 'Os', 'Ir', 'Pt', 'Au', 'Hg', 'Tl', &
35 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Th', &
36 'Pa', 'U ', 'Np', 'Pu', 'Am', 'Cm', 'Bk', 'Cf', 'Es', &
37 'Fm', 'Md', 'No', 'Lr', 'Rf', 'Db', 'Sg', 'Bh', 'Hs', &
38 'Mt', 'Ds', 'Rg', 'Cn', 'Nh', 'Fl', 'Mc', 'Lv', 'Ts', 'Og' /)
39
40CHARACTER (LEN=14), DIMENSION(118), PARAMETER :: element=(/ &
41 'Hydrogen ', 'Helium ', 'Lithium ', 'Beryllium ', &
42 'Boron ', 'Carbon ', 'Nitrogen ', 'Oxygen ', &
43 'Fluorine ', 'Neon ', 'Sodium ', 'Magnesium ', &
44 'Aluminum ', 'Silicon ', 'Phosphorus ', 'Sulfur ', &
45 'Chlorine ', 'Argon ', 'Potassium ', 'Calcium ', &
46 'Scandium ', 'Titanium ', 'Vanadium ', 'Chromium ', &
47 'Manganese ', 'Iron ', 'Cobalt ', 'Nickel ', &
48 'Copper ', 'Zinc ', 'Gallium ', 'Germanium ', &
49 'Arsenic ', 'Selenium ', 'Bromine ', 'Krypton ', &
50 'Rubidium ', 'Strontium ', 'Yttrium ', 'Zirconium ', &
51 'Niobium ', 'Molybdenum ', 'Technetium ', 'Ruthenium ', &
52 'Rhodium ', 'Palladium ', 'Silver ', 'Cadmium ', &
53 'Indium ', 'Tin ', 'Antimony ', 'Tellurium ', &
54 'Iodine ', 'Xenon ', 'Caesium ', 'Barium ', &
55 'Lanthanum ', 'Cerium ', 'Praseodymium ', 'Neodymium ', &
56 'Promethium ', 'Samarium ', 'Europium ', 'Gadolinium ', &
57 'Terbium ', 'Dysprosium ', 'Holmium ', 'Erbium ', &
58 'Thulium ', 'Ytterbium ', 'Lutetium ', 'Hafnium ', &
59 'Tantalum ', 'Tungsten ', 'Rhenium ', 'Osmium ', &
60 'Iridium ', 'Platinum ', 'Gold ', 'Mercury ', &
61 'Thallium ', 'Lead ', 'Bismuth ', 'Polonium ', &
62 'Astatine ', 'Radon ', 'Francium ', 'Radium ', &
63 'Actinium ', 'Thorium ', 'Protactinium ', 'Uranium ', &
64 'Neptunium ', 'Plutonium ', 'Americium ', 'Curium ', &
65 'Berkelium ', 'Californium ', 'Einsteinium ', 'Fermium ', &
66 'Mendelevium ', 'Nobelium ', 'Lawrencium ', 'Rutherfordium ', &
67 'Dubnium ', 'Seaborgium ', 'Bohrium ', 'Hassium ', &
68 'Meitnerium ', 'Darmstadtium ', 'Roentgenium ', 'Copernicium ', &
69 'Nihonium ', 'Flerovium ', 'Moscovium ', 'Livermorium ', &
70 'Tennessine ', 'Oganesson ' /)
71
72DOUBLE PRECISION, DIMENSION(118), PARAMETER :: amass=(/ &
73 1.008, 4.003, 6.94, 9.012, 10.81, 12.011, 14.007, 15.99, &
74 18.998, 20.18, 22.99, 24.305, 26.982, 28.085, 30.974, &
75 32.06, 35.45, 39.948, 39.098, 40.078, 44.956, 47.867, &
76 50.942, 51.996, 54.938, 55.845, 58.933, 58.693, 63.546, &
77 65.38, 69.723, 72.63, 74.922, 78.971, 79.904, 83.798, &
78 85.468, 87.62, 88.906, 91.224, 92.906, 95.95, 98.00, &
79 101.07, 102.906, 106.42, 107.868, 112.414, 114.818, &
80 118.71, 121.76, 127.60, 126.904, 131.293, 132.905, &
81 137.327, 138.905, 140.116, 140.908, 144.242, 145.00, &
82 150.36, 151.964, 157.25, 158.925, 162.50, 164.93, &
83 167.259, 168.934, 173.045, 174.967, 178.49, 180.948, &
84 183.84, 186.207, 190.23, 192.217, 195.084, 196.967, &
85 200.592, 204.38, 207.20, 208.98, 209.00, 210.00, &
86 222.00, 223.00, 226.00, 227.00, 232.038, 231.036, &
87 238.029, 237.00, 244.00, 243.00, 247.00, 247.00, &
88 251.00, 252.00, 257.00, 258.00, 258.00, 262.00, 267.00, &
89 268.00, 269.00, 270.00, 271.00, 278.00, 281.00, 282.00, &
90 285.00, 286.00, 289.00, 289.00, 293.00, 294.00, 294.00 /)
91
92! Source: Beatriz Cordero and al.
93! in "Covalent radii revisited",
94! Dalton Trans., 2008, [DOI: 10.1039/b801115j].
95DOUBLE PRECISION, DIMENSION(105), PARAMETER :: arcov=(/ &
96 0.31, 0.28, 1.28, 0.96, 0.84, 0.76, 0.71, 0.66, 0.57, &
97 0.58, 1.66, 1.41, 1.21, 1.11, 1.07, 1.05, 1.02, 1.06, &
98 2.03, 1.76, 1.70, 1.60, 1.53, 1.39, 1.39, 1.32, 1.26, &
99 1.24, 1.32, 1.22, 1.22, 1.20, 1.19, 1.20, 1.20, 1.16, &
100 2.20, 1.95, 1.90, 1.75, 1.64, 1.54, 1.47, 1.46, 1.42, &
101 1.39, 1.45, 1.44, 1.42, 1.39, 1.39, 1.38, 1.39, 1.40, &
102 2.44, 2.15, 2.07, 2.04, 2.03, 2.01, 1.99, 1.98, 1.98, &
103 1.96, 1.94, 1.92, 1.92, 1.89, 1.90, 1.87, 1.87, 1.75, &
104 1.70, 1.62, 1.51, 1.44, 1.41, 1.36, 1.36, 1.32, 1.45, &
105 1.46, 1.48, 1.40, 1.50, 1.50, 2.60, 2.21, 2.15, 2.06, &
106 2.00, 1.96, 1.90, 1.87, 1.80, 1.69, 0.00, 0.00, 0.00, &
107 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 /)
108
109! Source: Slater, Journal of Chemical Physics, 41, 3199 (1964).
110DOUBLE PRECISION, DIMENSION(105), PARAMETER :: arion=(/ &
111 -0.24, 0.000, 0.900, 0.590, 0.250, 0.300, 1.320, 1.260, &
112 1.190, 0.000, 1.160, 0.860, 0.675, 0.400, 0.310, 1.700, &
113 1.670, 0.000, 1.520, 1.140, 0.885, 0.745, 0.680, 0.755, &
114 0.670, 0.690, 0.790, 0.830, 0.870, 0.880, 0.760, 0.670, &
115 0.720, 1.840, 1.820, 0.000, 1.660, 1.320, 1.040, 0.860, &
116 0.780, 0.730, 0.700, 0.705, 0.690, 0.755, 1.290, 1.090, &
117 0.940, 0.830, 0.740, 2.070, 2.060, 0.000, 1.810, 1.490, &
118 1.172, 1.010, 1.130, 1.123, 1.110, 1.098, 1.087, 1.078, &
119 1.063, 1.052, 1.041, 1.030, 1.020, 1.008, 1.001, 0.850, &
120 0.780, 0.650, 0.670, 0.530, 0.710, 0.710, 0.710, 1.160, &
121 1.025, 1.330, 1.170, 0.810, 0.760, 0.000, 1.940, 1.620, &
122 1.260, 0.000, 0.920, 1.030, 0.850, 0.850, 1.350, 0.990, &
123 0.970, 0.961, 0.000, 0.000, 0.000, 1.240, 0.000, 0.000, &
124 0.000 /)
125
126! Source: A. Bondi, J. Phys. Chem., 68, 441 (1964).
127DOUBLE PRECISION, DIMENSION(105), PARAMETER :: arvdw=(/ &
128 1.20, 1.40, 1.82, 0.00, 0.00, 1.70, 1.55, 1.52, 1.47, &
129 1.54, 2.27, 1.73, 0.00, 2.10, 1.80, 1.80, 1.75, 1.88, &
130 2.75, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, &
131 1.63, 1.40, 1.39, 1.87, 0.00, 1.85, 1.90, 1.85, 2.02, &
132 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, &
133 1.63, 1.72, 1.58, 1.93, 2.17, 0.00, 2.06, 1.98, 2.16, &
134 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, &
135 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, &
136 0.00, 0.00, 0.00, 0.00, 0.00, 1.75, 1.66, 1.55, 1.96, &
137 2.02, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, &
138 0.00, 1.86, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, 0.00, &
139 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 /)
140
141! Source:
142! R D Shannon and C T Prewitt (1969) Acta Cryst. B25:925-946
143! R D Shannon (1976) Acta Cryst. A23:751-76A.
144DOUBLE PRECISION, DIMENSION(105), PARAMETER :: arcry=(/ &
145 0.10, 0.00, 0.90, 0.41, 0.25, 0.29, 0.30, 1.21, 1.19, &
146 0.00, 1.16, 0.86, 0.53, 0.40, 0.31, 0.43, 1.67, 0.00, &
147 1.52, 1.14, 0.89, 0.75, 0.68, 0.76, 0.81, 0.69, 0.54, &
148 0.70, 0.71, 0.74, 0.76, 0.53, 0.72, 0.56, 1.82, 0.00, &
149 1.66, 1.32, 1.04, 0.86, 0.78, 0.79, 0.79, 0.82, 0.81, &
150 0.78, 1.29, 0.92, 0.94, 0.69, 0.90, 1.11, 2.06, 0.62, &
151 1.81, 1.49, 1.36, 1.15, 1.32, 1.30, 1.28, 1.10, 1.31, &
152 1.08, 1.18, 1.05, 1.04, 1.03, 1.02, 1.13, 1.00, 0.85, &
153 0.78, 0.74, 0.77, 0.77, 0.77, 0.74, 1.51, 0.83, 1.03, &
154 1.49, 1.17, 1.08, 0.76, 0.00, 1.94, 1.62, 1.26, 1.19, &
155 1.09, 0.87, 0.00, 1.00, 1.12, 1.11, 0.00, 0.00, 0.00, &
156 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 /)
157
158! Source: http://www.ncnr.nist.gov/resources/n-lengths/
159! Neutron News - Sears, Varley F.
160! "Neutron scattering lengths and cross sections"
161! 1992 - Vol 3, Issue 3, p26-37
162! http://www.informaworld.com/10.1080/10448639208218770
163DOUBLE PRECISION, DIMENSION(105), PARAMETER :: coheb=(/ &
164 -3.739, 3.26, -1.90, 7.79, 5.304, 6.646, 9.36, &
165 5.803, 5.654, 4.566, 3.580, 5.375, 3.349, 4.1491, &
166 5.131, 2.847, 9.577, 1.909, 3.67, 4.70, 12.29, &
167 -3.438, -0.3824, 3.635, -3.73, 9.45, 2.49, 10.3, &
168 7.718, 5.680, 7.288, 8.185, 6.58, 7.970, 6.795, &
169 7.81, 7.09, 7.02, 7.75, 7.16, 7.054, 6.715, 6.8, &
170 7.03, 5.88, 5.91, 5.922, 4.87, 4.065, 6.225, 5.57, &
171 5.80, 5.28, 4.92, 5.42, 5.07, 8.24, 4.84, 4.58, &
172 7.69, 12.6, 0.80, 7.22, 6.5, 7.38, 16.9, 8.01, &
173 7.79, 7.07 , 12.43, 7.21, 7.7, 6.91, 4.86, 9.2, &
174 10.7, 10.6, 9.6, 7.63, 12.692, 8.776, 9.405, 8.532, &
175 0.00, 0.00, 0.00, 0.00, 10.0, 0.00, 10.31, 9.1, &
176 8.417, 10.55, 0.00, 8.3, 0.00, 0.00, 0.00, 0.00, &
177 0.00, 0.00, 0.00, 0.00, 0.00, 0.00 /)
178
179! Source: Acta Cryst. (1968). A24, 321
180! X-ray scattering factors computed from numerical Hartree-Fock wave functions
181! By DON T. CROMER and JOSEPH B. MANN, University of California
182DOUBLE PRECISION, DIMENSION(98), PARAMETER :: a1 = (/ &
183 0.413048, 0.732354, 0.974637, 1.533712, 2.085185, &
184 2.657506, 11.893780, 2.960427, 3.511943, 4.183749, 4.910127, &
185 4.708971, 4.730796, 5.275329, 1.950541, 6.372157, 1.446071, &
186 7.188004, 8.163991, 8.593655, 1.476566, 9.818524, 10.473575, &
187 11.007069, 11.709542, 12.311098, 12.914510, 13.521865, 14.014192, &
188 14.741002, 15.758946, 16.540613, 17.025642, 17.354071, 17.550570, &
189 17.655279, 8.123134, 17.730219, 17.792040, 17.859772, 17.958399, &
190 6.236218, 17.840963, 6.271624, 6.216648, 6.121511, 6.073874, &
191 6.080986, 6.196477, 19.325171, 5.394956, 6.660302, 19.884502, &
192 19.978920, 17.418674, 19.747343, 19.966019, 17.355122, 21.551311, &
193 17.331244, 17.286388, 23.700363, 17.186195, 24.898117, 25.910013, &
194 26.671785, 27.150190, 28.174887, 28.925894, 29.676760, 30.122866, &
195 30.617033, 31.066359, 31.507900, 31.888456, 32.210297, 32.004436, &
196 31.273891, 16.777390, 16.839890, 16.630795, 16.419567, 16.282274, &
197 16.289164, 16.011461, 16.070229, 16.007385, 32.563690, 15.914053, &
198 15.784024, 32.740208, 15.679275, 32.999901, 33.281178, 33.435162, &
199 15.804837, 15.889072, 33.7 /)
200
201DOUBLE PRECISION, DIMENSION(98), PARAMETER :: b1 = (/ &
202 15.569946, 11.553918, 4.334946, 42.662079, 23.494068, &
203 14.780758, 0.000158, 14.182259, 10.687859, 8.175457, 3.281434, &
204 4.875207, 3.628931, 2.631338, 0.908139, 1.514347, 0.052357, &
205 0.956221, 12.816323, 10.460644, 53.131023, 8.001879, 7.081940, &
206 6.366281, 5.597120, 5.009415, 4.507138, 4.077277, 3.738280, &
207 3.388232, 3.121754, 2.866618, 2.597739, 2.349787, 2.119226, &
208 1.908231, 15.142385, 1.563060, 1.429691, 1.310692, 1.211590, &
209 0.090780, 1.005729, 0.077040, 0.070789, 0.062549, 0.055333, &
210 0.048990, 0.042072, 6.118104, 33.326523, 33.031654, 4.628591, &
211 4.143356, 0.399828, 3.481823, 3.197408, 0.328369, 2.995675, &
212 0.300269, 0.286620, 2.689539, 0.261678, 2.435028, 2.373912, &
213 2.282593, 2.169660, 2.120995, 2.046203, 1.977630, 1.883090, &
214 1.795613, 1.708732, 1.629485, 1.549238, 1.473531, 1.353767, &
215 1.316992, 0.122737, 0.115905, 0.110704, 0.105499, 0.101180, &
216 0.098121, 0.092639, 0.090437, 0.087031, 0.801980, 0.080511, &
217 0.077067, 0.709545, 0.071206, 0.657086, 0.634999, 0.612785, &
218 0.058619, 0.055503, 0.550447 /)
219
220DOUBLE PRECISION, DIMENSION(98), PARAMETER :: a2 = (/ &
221 0.294953, 0.753896, 0.158472, 0.638283, 1.064580, &
222 1.078079, 3.277479, 2.508818, 2.772244, 2.905726, 3.081783, &
223 1.194814, 2.313951, 3.191038, 4.146930, 5.154568, 6.870609, &
224 6.638454, 7.146945, 1.477324, 1.487278, 1.522646, 1.547881, &
225 1.555477, 1.733414, 1.876623, 2.481908, 6.947285, 4.784577, &
226 6.907748, 6.841123, 1.567900, 4.503441, 4.653248, 5.411882, &
227 6.848105, 2.138042, 9.795867, 10.253252, 10.911038, 12.063054, &
228 17.987711, 3.428236, 17.906738, 17.919739, 4.784063, 17.155437, &
229 18.019468, 18.816183, 6.281571, 6.549570, 6.940756, 6.736593, &
230 11.774945, 8.314444, 17.368477, 27.329655, 43.988499, 17.161730, &
231 62.783924, 51.560162, 23.072214, 37.156837, 17.104952, 32.344139, &
232 88.687576, 16.999819, 82.493271, 76.173798, 65.624069, 15.099346, &
233 15.145351, 15.341823, 15.682498, 16.117104, 16.678440, 1.975454, &
234 18.445440, 19.317156, 20.023823, 19.386616, 32.738590, 32.725136, &
235 32.807171, 32.615547, 32.641106, 32.663830, 21.396671, 32.535042, &
236 32.454899, 21.973675, 32.824306, 22.638077, 23.148544, 23.657259, &
237 33.480801, 33.625286, 25.467693 /)
238
239DOUBLE PRECISION, DIMENSION(98), PARAMETER :: b2 = (/ &
240 32.398468, 4.595831, 0.342451, 0.595420, 1.137894, &
241 0.776775, 10.232723, 5.936858, 4.380466, 3.252536, 9.119178, &
242 108.506081, 43.051167, 33.730728, 27.044952, 22.092527, 1.193165, &
243 15.339877, 0.808945, 0.041891, 0.035325, 0.029763, 0.026040, &
244 0.023987, 0.017800, 0.014461, 0.009126, 0.286763, 0.003744, &
245 0.243315, 0.226057, 0.012198, 0.003012, 0.002550, 16.557184, &
246 16.606236, 33.542667, 14.310868, 13.132816, 12.319285, 12.246687, &
247 1.108310, 41.901382, 0.928222, 0.856121, 0.784031, 7.896512, &
248 7.273646, 6.695665, 0.036915, 0.030974, 0.025750, 0.027754, &
249 0.010142, 0.016872, 0.371224, 0.003446, 0.002047, 0.312491, &
250 0.001320, 0.001550, 0.003491, 0.001995, 0.246961, 0.002034, &
251 0.000665, 0.215414, 0.000640, 0.000656, 0.000720, 10.342764, &
252 9.934469, 9.618455, 9.446448, 9.233474, 9.049695, 81.014175, &
253 8.797154, 8.621570, 8.256927, 7.181401, 1.055049, 1.002287, &
254 0.966265, 0.904416, 0.876409, 0.840187, 4.590666, 0.770669, &
255 0.735137, 4.050881, 0.681177, 3.854918, 3.856168, 3.792942, &
256 0.590160, 0.569571, 3.581973 /)
257
258DOUBLE PRECISION, DIMENSION(98), PARAMETER :: a3 = (/ &
259 0.187491, 0.283819, 0.811855, 0.601052, 1.062788, &
260 1.490909, 1.858092, 0.637853, 0.678385, 0.520513, 1.262067, &
261 1.558157, 1.541980, 1.511514, 1.494560, 1.473732, 6.151801, &
262 0.454180, 1.070140, 1.436254, 1.600187, 1.703101, 1.986381, &
263 2.985293, 2.673141, 3.066177, 3.466894, 3.866028, 5.056806, &
264 4.642337, 4.121016, 3.727829, 3.715904, 4.259489, 3.937180, &
265 4.171004, 6.761702, 6.099763, 5.714949, 5.821115, 5.007015, &
266 12.973127, 1.373012, 14.123269, 3.854252, 16.631683, 4.173344, &
267 4.018197, 4.050479, 4.498866, 19.650681, 19.847015, 8.110516, &
268 9.332182, 10.323193, 10.465718, 11.018425, 20.546650, 11.903859, &
269 12.160097, 12.478557, 12.777782, 13.103387, 13.222581, 13.765117, &
270 14.065445, 14.059334, 14.624002, 14.904704, 15.160854, 56.314899, &
271 54.933548, 49.278297, 37.960129, 42.390297, 48.559906, 17.070105, &
272 17.063745, 32.979683, 28.428564, 32.808571, 6.530247, 6.678302, &
273 21.095163, 8.113899, 21.489658, 21.594351, 11.298093, 21.553976, &
274 21.849222, 12.957398, 13.660459, 14.219973, 15.153755, 15.576339, &
275 24.150198, 24.710381, 16.048487 /)
276
277DOUBLE PRECISION, DIMENSION(98), PARAMETER :: b3 = (/ &
278 5.711404, 1.546299, 97.102966, 99.106499, 61.238976, &
279 42.086842, 30.344690, 0.112726, 0.093982, 0.063295, 0.102763, &
280 0.111516, 0.095960, 0.081119, 0.071280, 0.061373, 18.343416, &
281 15.339862, 210.327011, 81.390381, 137.319489, 39.885422, 31.909672, &
282 23.244839, 21.788420, 18.743040, 16.438129, 14.622634, 13.034982, &
283 11.903689, 12.482196, 13.432163, 14.272119, 15.579460, 0.002481, &
284 0.001598, 0.129372, 0.120574, 0.112173, 0.104353, 0.098615, &
285 11.468720, 119.320541, 9.555345, 33.889484, 8.751391, 28.443739, &
286 29.119284, 31.009790, 32.529045, 5.564929, 5.065547, 31.849096, &
287 28.796200, 25.605827, 21.226641, 19.955492, 3.088196, 17.716705, &
288 17.026001, 16.223755, 15.495437, 14.787360, 13.996325, 13.481969, &
289 12.920230, 12.213148, 11.915256, 11.465375, 11.044622, 0.000780, &
290 0.000739, 0.000760, 0.000898, 0.000689, 0.000519, 0.128093, &
291 0.124741, 1.256902, 1.195250, 1.119730, 25.025890, 25.714146, &
292 6.046622, 26.543257, 5.239687, 4.954467, 22.758972, 4.352206, &
293 4.097976, 19.231543, 18.236156, 17.435474, 16.849735, 16.195778, &
294 3.674720, 3.615472, 14.357388 /)
295
296DOUBLE PRECISION, DIMENSION(98), PARAMETER :: a4 = (/ &
297 0.080701, 0.190003, 0.262416, 0.106139, 0.140515, &
298 -4.241070, 0.858927, 0.722838, 0.915159, 1.135641, 1.098938, &
299 1.170413, 1.117564, 1.356849, 1.522042, 1.635073, 1.750347, &
300 1.929593, 0.877316, 1.182839, 9.177463, 1.768774, 1.865616, &
301 1.347855, 2.023368, 2.070451, 2.106351, 2.135900, 1.457971, &
302 2.191766, 2.714681, 3.345098, 3.937200, 4.136455, 3.880645, &
303 3.446760, 1.156051, 2.620025, 3.170516, 3.512513, 3.287667, &
304 3.451426, 12.947364, 3.746008, 0.840326, 4.318258, 0.852238, &
305 1.303510, 1.638929, 1.856934, 1.827820, 1.557175, 1.170953, &
306 1.244749, 1.383834, 2.592602, 3.086696, 3.130670, 2.679103, &
307 2.663483, 2.675515, 2.684217, 2.707246, 3.266152, 2.751404, &
308 2.768497, 3.386979, 2.802756, 2.814812, 2.830288, 3.540980, &
309 4.096253, 4.577665, 4.885509, 5.211669, 5.455839, 15.939454, &
310 5.555933, 5.595453, 5.881564, 1.747191, 2.342742, 2.694750, &
311 2.505901, 2.884082, 2.299218, 1.598497, 2.834688, 11.433394, &
312 4.239077, 3.683832, 3.687261, 3.672950, 3.031492, 3.027023, &
313 3.655563, 3.707139, 3.657525 /)
314
315DOUBLE PRECISION, DIMENSION(98), PARAMETER :: b4 = (/ &
316 61.889874, 26.463964, 201.363831, 0.151340, 0.114886, &
317 -0.000294, 0.656065, 34.958481, 27.255203, 21.813910, 132.013947, &
318 48.292408, 108.932388, 86.288643, 67.520187, 55.445175, 46.398396, &
319 39.043823, 39.597652, 169.847839, 9.098031, 120.157997, 108.022842, &
320 105.774498, 89.517914, 82.767876, 76.987320, 71.966080, 72.554794, &
321 63.312130, 66.203621, 58.866047, 50.437996, 45.181202, 42.164009, &
322 39.917473, 224.132507, 135.771317, 108.197029, 91.777542, 75.011948, &
323 66.684151, 9.781542, 35.860680, 121.686691, 34.489983, 110.376106, &
324 95.831207, 103.284348, 95.037186, 87.130966, 84.101616, 84.406387, &
325 75.280685, 233.339676, 173.834274, 141.381973, 134.907654, 152.192825, &
326 148.748993, 143.984512, 139.862473, 134.816299, 110.863091, 125.836510, &
327 121.937187, 100.506783, 114.529938, 111.411980, 108.139153, 89.559250, &
328 76.189705, 66.346199, 59.980675, 54.516373, 50.210201, 7.661196, &
329 40.177994, 38.008820, 39.247227, 90.660263, 80.906593, 77.057549, &
330 76.598068, 68.372963, 69.188477, 199.805801, 160.404388, 21.381622, &
331 109.464111, 117.255005, 112.500038, 109.464485, 121.292038, 117.757004, &
332 100.736191, 97.694786, 96.064972 /)
333
334DOUBLE PRECISION, DIMENSION(98), PARAMETER :: a5 = (/ &
335 0.023736, 0.039139, 0.790108, 1.118414, 0.641784, &
336 0.713791, 0.912985, 1.142756, 1.089261, 1.228065, 0.560991, &
337 3.239403, 3.154754, 2.519114, 5.729711, 1.209372, 0.634168, &
338 1.523654, 1.486434, 7.113258, 7.099750, 7.082555, 7.056250, &
339 7.034779, 7.003180, 6.975185, 6.960892, 4.284731, 6.932996, &
340 38.424042, 2.395246, 6.785079, 6.790175, 6.749163, 6.707793, &
341 6.685200, 17.679546, 0.600053, 0.918251, 0.746965, 1.531019, &
342 0.210899, 6.335469, 0.908235, 15.173498, 13.246773, 17.988686, &
343 17.974669, 17.962912, 17.917318, 17.867832, 17.802427, 17.548716, &
344 17.737501, 19.876251, 11.003653, 17.335455, 11.353665, 9.564197, &
345 22.239950, 22.960947, 17.204367, 24.419271, 48.995213, 17.064405, &
346 17.067781, 46.546471, 17.018515, 16.998117, 16.997850, 16.943729, &
347 16.896156, 16.828321, 16.792112, 16.767591, 16.735533, 5.990003, &
348 1.575270, 10.576854, 4.714706, 6.356862, 19.916475, 20.576559, &
349 7.254589, 21.377867, 9.480184, 11.121192, 15.914965, 3.612409, &
350 11.736191, 15.744058, 22.279434, 15.683245, 15.704215, 15.746100, &
351 15.499866, 15.839268, 16.008982 /)
352
353DOUBLE PRECISION, DIMENSION(98), PARAMETER :: b5 = (/ &
354 1.334118, 0.377523, 1.409234, 1.843093, 0.399036, &
355 0.239535, 0.217287, 0.390240, 0.313066, 0.224952, 0.405878, &
356 1.928171, 1.555918, 1.170087, 1.981173, 0.646925, 0.401005, &
357 0.062409, 0.052821, 0.688098, 0.602102, 0.532405, 0.474882, &
358 0.429369, 0.383054, 0.346506, 0.314418, 0.004437, 0.265666, &
359 0.000397, 0.007238, 0.210974, 0.193015, 0.177432, 0.162121, &
360 0.146896, 1.713368, 0.120574, 0.112173, 0.104353, 0.098615, &
361 0.090780, 0.083391, 123.552246, 9.029517, 0.784031, 0.716809, &
362 0.661231, 0.610714, 0.565651, 0.523992, 0.487660, 0.463550, &
363 0.413616, 3.826915, 0.010719, 0.341817, 18.832960, 0.010468, &
364 2.910268, 2.796480, 0.274536, 2.581883, 0.001383, 0.236916, &
365 0.225531, 0.001211, 0.207519, 0.199376, 0.192110, 0.183849, &
366 0.175914, 0.168002, 0.160798, 0.152815, 0.145771, 26.659403, &
367 1.316997, 0.000601, 1.195250, 26.014978, 6.664449, 6.291882, &
368 28.096128, 5.499512, 27.632641, 26.905106, 0.083544, 130.500748, &
369 20.512138, 0.074040, 3.930325, 0.068033, 0.064857, 0.061755, &
370 15.408296, 14.754303, 0.052450 /)
371
372DOUBLE PRECISION, DIMENSION(98), PARAMETER :: c = (/ &
373 0.000049, 0.000487, 0.002542, 0.002511, 0.003823, &
374 4.297983, -11.804902, 0.027014, 0.032557, 0.025576, 0.079712, &
375 0.126842, 0.139509, 0.145073, 0.155233, 0.154722, 0.146773, &
376 0.265954, 0.253614, 0.196255, 0.157765, 0.102473, 0.067744, &
377 0.065510, -0.147293, -0.304931, -0.936572, -2.762697, -3.254477, &
378 -36.915829, -0.847395, 0.018726, -2.984117, -3.160982, -2.492088, &
379 -2.810592, 1.139548, 1.140251, 1.131787, 1.124859, 1.123452, &
380 1.108770, 1.074784, 1.043992, 0.995452, 0.883099, 0.756603, &
381 0.603504, 0.333097, 0.119024, -0.290506, -0.806668, -0.448811, &
382 -6.065902, -2.322802, -5.183497, -21.745489, -38.386017, -3.871068, &
383 -57.189842, -45.973682, -17.452166, -31.586687, -43.505684, -26.851971, &
384 -83.279831, -41.165253, -77.135223, -70.839813, -60.313812, -51.049416, &
385 -49.719837, -44.119026, -32.864574, -37.412682, -43.677956, 4.018893, &
386 4.050394, -6.279078, 4.076478, 4.066939, 4.049824, 4.040914, &
387 4.046556, 3.995684, 4.020977, 4.003472, 3.981773, 3.939212, &
388 3.922533, 3.886066, 3.854444, 3.769391, 3.664200, 3.541160, &
389 3.390840, 3.213169, 3.005326 /)
390
391END MODULE
mendeleiev::amass
double precision, dimension(118), parameter amass
Definition mendeleiev.F90:72
mendeleiev::arvdw
double precision, dimension(105), parameter arvdw
Definition mendeleiev.F90:127
mendeleiev::coheb
double precision, dimension(105), parameter coheb
Definition mendeleiev.F90:163
mendeleiev::a3
double precision, dimension(98), parameter a3
Definition mendeleiev.F90:258
mendeleiev::arcov
double precision, dimension(105), parameter arcov
Definition mendeleiev.F90:95
mendeleiev::a2
double precision, dimension(98), parameter a2
Definition mendeleiev.F90:220
mendeleiev::arion
double precision, dimension(105), parameter arion
Definition mendeleiev.F90:110
mendeleiev::atsym
character(len=2), dimension(118), parameter atsym
Definition mendeleiev.F90:25
mendeleiev::a5
double precision, dimension(98), parameter a5
Definition mendeleiev.F90:334
mendeleiev::arcry
double precision, dimension(105), parameter arcry
Definition mendeleiev.F90:144
mendeleiev::b1
double precision, dimension(98), parameter b1
Definition mendeleiev.F90:201
mendeleiev::b3
double precision, dimension(98), parameter b3
Definition mendeleiev.F90:277
mendeleiev::a1
double precision, dimension(98), parameter a1
Definition mendeleiev.F90:182
mendeleiev::maxe
integer maxe
Definition mendeleiev.F90:23
mendeleiev::b4
double precision, dimension(98), parameter b4
Definition mendeleiev.F90:315
mendeleiev::element
character(len=14), dimension(118), parameter element
Definition mendeleiev.F90:40
mendeleiev::b2
double precision, dimension(98), parameter b2
Definition mendeleiev.F90:239
mendeleiev::b5
double precision, dimension(98), parameter b5
Definition mendeleiev.F90:353
mendeleiev::a4
double precision, dimension(98), parameter a4
Definition mendeleiev.F90:296