atomes 1.1.15
atomes: an atomic scale modeling tool box
Loading...
Searching...
No Matches
mendeleiev.F90
Go to the documentation of this file.
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