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periodic_table.F
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1 !--------------------------------------------------------------------------------------------------!
2 ! CP2K: A general program to perform molecular dynamics simulations !
3 ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 ! !
5 ! SPDX-License-Identifier: GPL-2.0-or-later !
6 !--------------------------------------------------------------------------------------------------!
7 
8 ! **************************************************************************************************
9 !> \brief Periodic Table related data definitions
10 !> \par Literature
11 !> M. E. Wieser and M. Berglund,
12 !> Atomic weights of the elements 2007 (IUPAC Technical Report),
13 !> Pure Appl. Chem. 81, 2131-2156 (2009)
14 !> [1] A. Bondi, "Van der Waals Volumes and Radii", J. Phys. Chem. 68(3); 441–451 (1964);
15 !> doi:10.1021/j100785a001
16 !> [2] R. Scott Rowland, R. Taylor, "Intermolecular Nonbonded Contact Distances in Organic
17 !> Crystal Structures: Comparison with Distances Expected from van der Waals Radii",
18 !> J. Phys. Chem. 100(18), 7384–7391 (1996); doi:10.1021/jp953141
19 !> [3] M. Mantina, A. C. Chamberlin, R. Valero, C. J. Cramer, D. G. Truhlar, "Consistent
20 !> van der Waals Radii for the Whole Main Group", J. Phys. Chem. A 113(19), 5806–5812
21 !> (2009); doi:10.1021/jp8111556
22 !> \par History
23 !> 27.05.2010 Update of the atomic weights
24 !> 20.10.2009 Use vdW radii from the Cambridge Structural Database
25 !> 27.02.2021 Metallic radii added and vdW radii updated (MK)
26 !> \author JGH, MK
27 ! **************************************************************************************************
28 MODULE periodic_table
29 
30  USE kinds, ONLY: dp
31  USE string_utilities, ONLY: uppercase
32 #include "../base/base_uses.f90"
33 
34  IMPLICIT NONE
35 
36  PRIVATE
37 
38  PUBLIC :: init_periodic_table, ptable, nelem, &
39  get_ptable_info
40 
41  TYPE atom
42  CHARACTER(LEN=2) :: symbol = ""
43  CHARACTER(LEN=14) :: name = ""
44  INTEGER :: number = -1
45  ! Standard atomic weight, i.e. the relative atomic mass
46  ! of an element derived by averaging the relative
47  ! atomic masses of the (natural) isotopes of that
48  ! element or the relative (possibly estimated)
49  ! longest half-life period in formula units
50  REAL(KIND=dp) :: amass = 0.0_dp
51  REAL(KIND=dp) :: covalent_radius = 0.0_dp ! in Angstroms
52  REAL(KIND=dp) :: metallic_radius = 0.0_dp ! in Angstroms
53  REAL(KIND=dp) :: vdw_radius = 0.0_dp ! in Angstroms
54  INTEGER :: e_conv(0:3) = -1
55  REAL(KIND=dp) :: heat_of_formation = 0.0_dp ! in kcal/mol
56  REAL(KIND=dp) :: eht_param(0:3) = 0.0_dp ! in eV
57  REAL(KIND=dp) :: gyrom_ratio = 0.0_dp ! in MHz/Tesla
58  INTEGER :: gyrom_ratio_isotope = -1 ! isotope number corresponding to gyrom_ratio
59  END TYPE atom
60 
61  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'periodic_table'
62  REAL(KIND=dp), PARAMETER :: z = 0.0_dp
63  INTEGER, PARAMETER :: nelem = 118
64 
65  TYPE(atom) :: ptable(0:nelem) = atom()
66 
67 CONTAINS
68 
69 ! **************************************************************************************************
70 !> \brief Pass information about the kind given the element symbol
71 !> \param symbol ...
72 !> \param number ...
73 !> \param amass ...
74 !> \param ielement ...
75 !> \param covalent_radius ...
76 !> \param metallic_radius ...
77 !> \param vdw_radius ...
78 !> \param found ...
79 !> \par History
80 !> none
81 !> \author MI
82 ! **************************************************************************************************
83  SUBROUTINE get_ptable_info(symbol, number, amass, ielement, covalent_radius, &
84  metallic_radius, vdw_radius, found)
85 
86  CHARACTER(LEN=2), INTENT(IN) :: symbol
87  INTEGER, INTENT(OUT), OPTIONAL :: number
88  REAL(kind=dp), INTENT(OUT), OPTIONAL :: amass
89  INTEGER, INTENT(OUT), OPTIONAL :: ielement
90  REAL(kind=dp), INTENT(OUT), OPTIONAL :: covalent_radius, metallic_radius, &
91  vdw_radius
92  LOGICAL, OPTIONAL :: found
93 
94  CHARACTER(LEN=2) :: symb_ielem, symbol_in
95  INTEGER :: ielem, ielem_found
96 
97  ielem_found = -1
98  symbol_in = symbol
99  CALL uppercase(symbol_in)
100  DO ielem = 0, nelem
101  symb_ielem = ptable(ielem)%symbol
102  CALL uppercase(symb_ielem)
103  IF (symbol_in == symb_ielem) THEN
104  ielem_found = ielem
105  EXIT
106  END IF
107  END DO
108 
109  ! If requested give back the value and avoid failing
110  IF (PRESENT(found)) THEN
111  found = (ielem_found >= 0)
112  ELSE
113  IF (ielem_found < 0) THEN
114  cpabort("Unknown element symbol <"//trim(symbol)//"> found.")
115  END IF
116  END IF
117 
118  ! If the element has been identified provide the requested information
119  IF (ielem_found >= 0) THEN
120  IF (PRESENT(ielement)) ielement = ielem_found
121  IF (PRESENT(number)) number = ptable(ielem_found)%number
122  IF (PRESENT(amass)) amass = ptable(ielem_found)%amass
123  IF (PRESENT(covalent_radius)) covalent_radius = ptable(ielem_found)%covalent_radius
124  IF (PRESENT(metallic_radius)) metallic_radius = ptable(ielem_found)%metallic_radius
125  IF (PRESENT(vdw_radius)) vdw_radius = ptable(ielem_found)%vdw_radius
126  END IF
127 
128  END SUBROUTINE get_ptable_info
129 
130 ! **************************************************************************************************
131 !> \brief Initialization of Periodic Table related data
132 !> \par History
133 !> 27.05.2010 Update of the atomic weights
134 !> \author JGH, MK
135 ! **************************************************************************************************
136  SUBROUTINE init_periodic_table()
137 
138  ! Dummy
139  ptable(0)%symbol = 'X '
140  ptable(0)%name = 'Dummy'
141  ptable(0)%number = 0
142  ptable(0)%amass = z
143  ptable(0)%covalent_radius = z
144  ptable(0)%metallic_radius = z
145  ptable(0)%vdw_radius = z
146  ptable(0)%e_conv(0:3) = (/0, 0, 0, 0/)
147  ptable(0)%eht_param(0:3) = (/z, z, z, z/)
148 
149  ! Hydrogen
150  ptable(1)%symbol = 'H '
151  ptable(1)%name = 'Hydrogen'
152  ptable(1)%number = 1
153  ptable(1)%amass = 1.00794_dp
154  ptable(1)%covalent_radius = 0.32_dp
155  ptable(1)%metallic_radius = z
156  ptable(1)%vdw_radius = 1.09_dp ! [2]
157  ptable(1)%e_conv(0:3) = (/1, 0, 0, 0/)
158  ptable(1)%eht_param(0:3) = (/-13.60_dp, z, z, z/)
159 
160  ! Helium
161  ptable(2)%symbol = 'He'
162  ptable(2)%name = 'Helium'
163  ptable(2)%number = 2
164  ptable(2)%amass = 4.002602_dp
165  ptable(2)%covalent_radius = 0.93_dp
166  ptable(2)%metallic_radius = z
167  ptable(2)%vdw_radius = 1.40_dp ! [1]
168  ptable(2)%e_conv(0:3) = (/2, 0, 0, 0/)
169  ptable(2)%eht_param(0:3) = (/-23.40_dp, z, z, z/)
170 
171  ! Lithium
172  ptable(3)%symbol = 'Li'
173  ptable(3)%name = 'Lithium'
174  ptable(3)%number = 3
175  ptable(3)%amass = 6.941_dp
176  ptable(3)%covalent_radius = 1.23_dp
177  ptable(3)%metallic_radius = 1.52_dp
178  ptable(3)%vdw_radius = 1.82_dp ! [1]
179  ptable(3)%e_conv(0:3) = (/3, 0, 0, 0/)
180  ptable(3)%eht_param(0:3) = (/-5.40_dp, -3.50_dp, z, z/)
181 
182  ! Beryllium
183  ptable(4)%symbol = 'Be'
184  ptable(4)%name = 'Beryllium'
185  ptable(4)%number = 4
186  ptable(4)%amass = 9.012182_dp
187  ptable(4)%covalent_radius = 0.90_dp
188  ptable(4)%metallic_radius = 1.12_dp
189  ptable(4)%vdw_radius = 1.53_dp ! [3]
190  ptable(4)%e_conv(0:3) = (/4, 0, 0, 0/)
191  ptable(4)%eht_param(0:3) = (/-10.00_dp, -6.00_dp, z, z/)
192 
193  ! Boron
194  ptable(5)%symbol = 'B '
195  ptable(5)%name = 'Boron'
196  ptable(5)%number = 5
197  ptable(5)%amass = 10.811_dp
198  ptable(5)%covalent_radius = 0.82_dp
199  ptable(5)%metallic_radius = z
200  ptable(5)%vdw_radius = 1.92_dp ! [3]
201  ptable(5)%e_conv(0:3) = (/4, 1, 0, 0/)
202  ptable(5)%eht_param(0:3) = (/-15.20_dp, -8.50_dp, z, z/)
203 
204  ! Carbon
205  ptable(6)%symbol = 'C '
206  ptable(6)%name = 'Carbon'
207  ptable(6)%number = 6
208  ptable(6)%amass = 12.0107_dp
209  ptable(6)%covalent_radius = 0.77_dp
210  ptable(6)%metallic_radius = z
211  ptable(6)%vdw_radius = 1.70_dp ! [1]
212  ptable(6)%e_conv(0:3) = (/4, 2, 0, 0/)
213  ptable(6)%eht_param(0:3) = (/-21.40_dp, -11.40_dp, z, z/)
214 
215  ! Nitrogen
216  ptable(7)%symbol = 'N '
217  ptable(7)%name = 'Nitrogen'
218  ptable(7)%number = 7
219  ptable(7)%amass = 14.0067_dp
220  ptable(7)%covalent_radius = 0.75_dp
221  ptable(7)%metallic_radius = z
222  ptable(7)%vdw_radius = 1.55_dp ! [1]
223  ptable(7)%e_conv(0:3) = (/4, 3, 0, 0/)
224  ptable(7)%eht_param(0:3) = (/-26.00_dp, -13.40_dp, z, z/)
225 
226  ! Oxygen
227  ptable(8)%symbol = 'O '
228  ptable(8)%name = 'Oxygen'
229  ptable(8)%number = 8
230  ptable(8)%amass = 15.9994_dp
231  ptable(8)%covalent_radius = 0.73_dp
232  ptable(8)%metallic_radius = z
233  ptable(8)%vdw_radius = 1.52_dp ! [1]
234  ptable(8)%e_conv(0:3) = (/4, 4, 0, 0/)
235  ptable(8)%eht_param(0:3) = (/-32.30_dp, -14.80_dp, z, z/)
236 
237  ! Fluorine
238  ptable(9)%symbol = 'F '
239  ptable(9)%name = 'Fluorine'
240  ptable(9)%number = 9
241  ptable(9)%amass = 18.9984032_dp
242  ptable(9)%covalent_radius = 0.72_dp
243  ptable(9)%metallic_radius = z
244  ptable(9)%vdw_radius = 1.47_dp ! [1]
245  ptable(9)%e_conv(0:3) = (/4, 5, 0, 0/)
246  ptable(9)%eht_param(0:3) = (/-40.00_dp, -18.10_dp, z, z/)
247 
248  ! Neon
249  ptable(10)%symbol = 'Ne'
250  ptable(10)%name = 'Neon'
251  ptable(10)%number = 10
252  ptable(10)%amass = 20.1797_dp
253  ptable(10)%covalent_radius = 0.71_dp
254  ptable(10)%metallic_radius = z
255  ptable(10)%vdw_radius = 1.54_dp ! [1]
256  ptable(10)%e_conv(0:3) = (/4, 6, 0, 0/)
257  ptable(10)%eht_param(0:3) = (/-43.20_dp, -20.00_dp, z, z/)
258 
259  ! Sodium
260  ptable(11)%symbol = 'Na'
261  ptable(11)%name = 'Sodium'
262  ptable(11)%number = 11
263  ptable(11)%amass = 22.98976928_dp
264  ptable(11)%covalent_radius = 1.54_dp
265  ptable(11)%metallic_radius = 1.86_dp
266  ptable(11)%vdw_radius = 2.27_dp ! [1]
267  ptable(11)%e_conv(0:3) = (/5, 6, 0, 0/)
268  ptable(11)%eht_param(0:3) = (/-5.10_dp, -3.00_dp, z, z/)
269 
270  ! Magnesium
271  ptable(12)%symbol = 'Mg'
272  ptable(12)%name = 'Magnesium'
273  ptable(12)%number = 12
274  ptable(12)%amass = 24.305_dp
275  ptable(12)%covalent_radius = 1.36_dp
276  ptable(12)%metallic_radius = 1.60_dp
277  ptable(12)%vdw_radius = 1.73_dp ! [1]
278  ptable(12)%e_conv(0:3) = (/6, 6, 0, 0/)
279  ptable(12)%eht_param(0:3) = (/-9.00_dp, -4.50_dp, z, z/)
280 
281  ! Aluminium
282  ptable(13)%symbol = 'Al'
283  ptable(13)%name = 'Aluminium'
284  ptable(13)%number = 13
285  ptable(13)%amass = 26.9815386_dp
286  ptable(13)%covalent_radius = 1.18_dp
287  ptable(13)%metallic_radius = 1.43_dp
288  ptable(13)%vdw_radius = 1.84_dp ! [3]
289  ptable(13)%e_conv(0:3) = (/6, 7, 0, 0/)
290  ptable(13)%eht_param(0:3) = (/-12.30_dp, -6.50_dp, z, z/)
291 
292  ! Silicon
293  ptable(14)%symbol = 'Si'
294  ptable(14)%name = 'Silicon'
295  ptable(14)%number = 14
296  ptable(14)%amass = 28.0855_dp
297  ptable(14)%covalent_radius = 1.11_dp
298  ptable(14)%metallic_radius = z
299  ptable(14)%vdw_radius = 2.10_dp ! [1]
300  ptable(14)%e_conv(0:3) = (/6, 8, 0, 0/)
301  ptable(14)%eht_param(0:3) = (/-17.30_dp, -9.20_dp, z, z/)
302 
303  ! Phosphorus
304  ptable(15)%symbol = 'P '
305  ptable(15)%name = 'Phosphorus'
306  ptable(15)%number = 15
307  ptable(15)%amass = 30.973762_dp
308  ptable(15)%covalent_radius = 1.06_dp
309  ptable(15)%metallic_radius = z
310  ptable(15)%vdw_radius = 1.80_dp ! [1]
311  ptable(15)%e_conv(0:3) = (/6, 9, 0, 0/)
312  ptable(15)%eht_param(0:3) = (/-18.60_dp, -14.00_dp, z, z/)
313 
314  ! Sulfur
315  ptable(16)%symbol = 'S '
316  ptable(16)%name = 'Sulfur'
317  ptable(16)%number = 16
318  ptable(16)%amass = 32.065_dp
319  ptable(16)%covalent_radius = 1.02_dp
320  ptable(16)%metallic_radius = z
321  ptable(16)%vdw_radius = 1.80_dp ! [1]
322  ptable(16)%e_conv(0:3) = (/6, 10, 0, 0/)
323  ptable(16)%eht_param(0:3) = (/-20.00_dp, -11.00_dp, z, z/)
324 
325  ! Chlorine
326  ptable(17)%symbol = 'Cl'
327  ptable(17)%name = 'Chlorine'
328  ptable(17)%number = 17
329  ptable(17)%amass = 35.453_dp
330  ptable(17)%covalent_radius = 0.99_dp
331  ptable(17)%metallic_radius = z
332  ptable(17)%vdw_radius = 1.75_dp ! [1]
333  ptable(17)%e_conv(0:3) = (/6, 11, 0, 0/)
334  ptable(17)%eht_param(0:3) = (/-26.30_dp, -14.20_dp, z, z/)
335 
336  ! Argon
337  ptable(18)%symbol = 'Ar'
338  ptable(18)%name = 'Argon'
339  ptable(18)%number = 18
340  ptable(18)%amass = 39.948_dp
341  ptable(18)%covalent_radius = 0.98_dp
342  ptable(18)%metallic_radius = z
343  ptable(18)%vdw_radius = 1.88_dp ! [1]
344  ptable(18)%e_conv(0:3) = (/6, 12, 0, 0/)
345  ptable(18)%eht_param(0:3) = (/z, z, z, z/)
346 
347  ! Potassium
348  ptable(19)%symbol = 'K '
349  ptable(19)%name = 'Potassium'
350  ptable(19)%number = 19
351  ptable(19)%amass = 39.0983_dp
352  ptable(19)%covalent_radius = 2.03_dp
353  ptable(19)%metallic_radius = 2.27_dp
354  ptable(19)%vdw_radius = 2.75_dp ! [1]
355  ptable(19)%e_conv(0:3) = (/7, 12, 0, 0/)
356  ptable(19)%eht_param(0:3) = (/-4.34_dp, -2.73_dp, z, z/)
357 
358  ! Calcium
359  ptable(20)%symbol = 'Ca'
360  ptable(20)%name = 'Calcium'
361  ptable(20)%number = 20
362  ptable(20)%amass = 40.078_dp
363  ptable(20)%covalent_radius = 1.74_dp
364  ptable(20)%metallic_radius = 1.97_dp
365  ptable(20)%vdw_radius = 2.31_dp ! [3]
366  ptable(20)%e_conv(0:3) = (/8, 12, 0, 0/)
367  ptable(20)%eht_param(0:3) = (/-7.00_dp, -4.00_dp, z, z/)
368 
369  ! Scandium
370  ptable(21)%symbol = 'Sc'
371  ptable(21)%name = 'Scandium'
372  ptable(21)%number = 21
373  ptable(21)%amass = 44.955912_dp
374  ptable(21)%covalent_radius = 1.44_dp
375  ptable(21)%metallic_radius = 1.62_dp
376  ptable(21)%vdw_radius = 2.11_dp ! [3]
377  ptable(21)%e_conv(0:3) = (/8, 12, 1, 0/)
378  ptable(21)%eht_param(0:3) = (/-8.87_dp, -2.75_dp, -8.51_dp, z/)
379 
380  ! Titanium
381  ptable(22)%symbol = 'Ti'
382  ptable(22)%name = 'Titanium'
383  ptable(22)%number = 22
384  ptable(22)%amass = 47.867_dp
385  ptable(22)%covalent_radius = 1.32_dp
386  ptable(22)%metallic_radius = 1.47_dp
387  ptable(22)%vdw_radius = scale2vdw(ptable(22)%metallic_radius)
388  ptable(22)%e_conv(0:3) = (/8, 12, 2, 0/)
389  ptable(22)%eht_param(0:3) = (/-8.97_dp, -5.44_dp, -10.81_dp, z/)
390 
391  ! Vanadium
392  ptable(23)%symbol = 'V '
393  ptable(23)%name = 'Vanadium'
394  ptable(23)%number = 23
395  ptable(23)%amass = 50.9415_dp
396  ptable(23)%covalent_radius = 1.22_dp
397  ptable(23)%metallic_radius = 1.34_dp
398  ptable(23)%vdw_radius = scale2vdw(ptable(23)%metallic_radius)
399  ptable(23)%e_conv(0:3) = (/8, 12, 3, 0/)
400  ptable(23)%eht_param(0:3) = (/-8.81_dp, -5.52_dp, -11.00_dp, z/)
401 
402  ! Chromium
403  ptable(24)%symbol = 'Cr'
404  ptable(24)%name = 'Chromium'
405  ptable(24)%number = 24
406  ptable(24)%amass = 51.9961_dp
407  ptable(24)%covalent_radius = 1.18_dp
408  ptable(24)%metallic_radius = 1.28_dp
409  ptable(24)%vdw_radius = scale2vdw(ptable(24)%metallic_radius)
410  ptable(24)%e_conv(0:3) = (/7, 12, 5, 0/)
411  ptable(24)%eht_param(0:3) = (/-8.66_dp, -5.24_dp, -11.22_dp, z/)
412 
413  ! Manganese
414  ptable(25)%symbol = 'Mn'
415  ptable(25)%name = 'Manganese'
416  ptable(25)%number = 25
417  ptable(25)%amass = 54.938045_dp
418  ptable(25)%covalent_radius = 1.17_dp
419  ptable(25)%metallic_radius = 1.27_dp
420  ptable(25)%vdw_radius = scale2vdw(ptable(25)%metallic_radius)
421  ptable(25)%e_conv(0:3) = (/8, 12, 5, 0/)
422  ptable(25)%eht_param(0:3) = (/-9.75_dp, -5.89_dp, -11.67_dp, z/)
423 
424  ! Iron
425  ptable(26)%symbol = 'Fe'
426  ptable(26)%name = 'Iron'
427  ptable(26)%number = 26
428  ptable(26)%amass = 55.845_dp
429  ptable(26)%covalent_radius = 1.17_dp
430  ptable(26)%metallic_radius = 1.26_dp
431  ptable(26)%vdw_radius = scale2vdw(ptable(26)%metallic_radius)
432  ptable(26)%e_conv(0:3) = (/8, 12, 6, 0/)
433  ptable(26)%eht_param(0:3) = (/-9.10_dp, -5.32_dp, -12.60_dp, z/)
434 
435  ! Cobalt
436  ptable(27)%symbol = 'Co'
437  ptable(27)%name = 'Cobalt'
438  ptable(27)%number = 27
439  ptable(27)%amass = 58.933195_dp
440  ptable(27)%covalent_radius = 1.16_dp
441  ptable(27)%metallic_radius = 1.25_dp
442  ptable(27)%vdw_radius = scale2vdw(ptable(27)%metallic_radius)
443  ptable(27)%e_conv(0:3) = (/8, 12, 7, 0/)
444  ptable(27)%eht_param(0:3) = (/-9.21_dp, -5.29_dp, -13.18_dp, z/)
445 
446  ! Nickel
447  ptable(28)%symbol = 'Ni'
448  ptable(28)%name = 'Nickel'
449  ptable(28)%number = 28
450  ptable(28)%amass = 58.6934_dp
451  ptable(28)%covalent_radius = 1.15_dp
452  ptable(28)%metallic_radius = 1.24_dp
453  ptable(28)%vdw_radius = 1.63_dp ! [1]
454  ptable(28)%e_conv(0:3) = (/8, 12, 8, 0/)
455  ptable(28)%eht_param(0:3) = (/-9.17_dp, -5.15_dp, -13.49_dp, z/)
456 
457  ! Copper
458  ptable(29)%symbol = 'Cu'
459  ptable(29)%name = 'Copper'
460  ptable(29)%number = 29
461  ptable(29)%amass = 63.546_dp
462  ptable(29)%covalent_radius = 1.17_dp
463  ptable(29)%metallic_radius = 1.28_dp
464  ptable(29)%vdw_radius = 1.40_dp ! [1]
465  ptable(29)%e_conv(0:3) = (/7, 12, 10, 0/)
466  ptable(29)%eht_param(0:3) = (/-11.40_dp, -6.06_dp, -14.00_dp, z/)
467 
468  ! Zinc
469  ptable(30)%symbol = 'Zn'
470  ptable(30)%name = 'Zinc'
471  ptable(30)%number = 30
472  ptable(30)%amass = 65.38_dp
473  ptable(30)%covalent_radius = 1.25_dp
474  ptable(30)%metallic_radius = 1.34_dp
475  ptable(30)%vdw_radius = 1.39_dp ! [1]
476  ptable(30)%e_conv(0:3) = (/8, 12, 10, 0/)
477  ptable(30)%eht_param(0:3) = (/-12.41_dp, -6.53_dp, z, z/)
478 
479  ! Gallium
480  ptable(31)%symbol = 'Ga'
481  ptable(31)%name = 'Gallium'
482  ptable(31)%number = 31
483  ptable(31)%amass = 69.723_dp
484  ptable(31)%covalent_radius = 1.26_dp
485  ptable(31)%metallic_radius = 1.35_dp
486  ptable(31)%vdw_radius = 1.87_dp ! [1]
487  ptable(31)%e_conv(0:3) = (/8, 13, 10, 0/)
488  ptable(31)%eht_param(0:3) = (/-14.58_dp, -6.75_dp, z, z/)
489 
490  ! Germanium
491  ptable(32)%symbol = 'Ge'
492  ptable(32)%name = 'Germanium'
493  ptable(32)%number = 32
494  ptable(32)%amass = 72.64_dp
495  ptable(32)%covalent_radius = 1.22_dp
496  ptable(32)%metallic_radius = z
497  ptable(32)%vdw_radius = 2.11_dp ! [3]
498  ptable(32)%e_conv(0:3) = (/8, 14, 10, 0/)
499  ptable(32)%eht_param(0:3) = (/-16.00_dp, -9.00_dp, z, z/)
500 
501  ! Arsenic
502  ptable(33)%symbol = 'As'
503  ptable(33)%name = 'Arsenic'
504  ptable(33)%number = 33
505  ptable(33)%amass = 74.9216_dp
506  ptable(33)%covalent_radius = 1.20_dp
507  ptable(33)%metallic_radius = z
508  ptable(33)%vdw_radius = 1.85_dp ! [1]
509  ptable(33)%e_conv(0:3) = (/8, 15, 10, 0/)
510  ptable(33)%eht_param(0:3) = (/-16.22_dp, -12.16_dp, z, z/)
511 
512  ! Selenium
513  ptable(34)%symbol = 'Se'
514  ptable(34)%name = 'Selenium'
515  ptable(34)%number = 34
516  ptable(34)%amass = 78.96_dp
517  ptable(34)%covalent_radius = 1.16_dp
518  ptable(34)%metallic_radius = z
519  ptable(34)%vdw_radius = 1.90_dp ! [1]
520  ptable(34)%e_conv(0:3) = (/8, 16, 10, 0/)
521  ptable(34)%eht_param(0:3) = (/-20.50_dp, -14.40_dp, z, z/)
522 
523  ! Bromine
524  ptable(35)%symbol = 'Br'
525  ptable(35)%name = 'Bromine'
526  ptable(35)%number = 35
527  ptable(35)%amass = 79.904_dp
528  ptable(35)%covalent_radius = 1.14_dp
529  ptable(35)%metallic_radius = z
530  ptable(35)%vdw_radius = 1.85_dp ! [1]
531  ptable(35)%e_conv(0:3) = (/8, 17, 10, 0/)
532  ptable(35)%eht_param(0:3) = (/-22.07_dp, -13.10_dp, z, z/)
533 
534  ! Krypton
535  ptable(36)%symbol = 'Kr'
536  ptable(36)%name = 'Krypton'
537  ptable(36)%number = 36
538  ptable(36)%amass = 83.798_dp
539  ptable(36)%covalent_radius = 1.12_dp
540  ptable(36)%metallic_radius = z
541  ptable(36)%vdw_radius = 2.02_dp ! [1]
542  ptable(36)%e_conv(0:3) = (/8, 18, 10, 0/)
543  ptable(36)%eht_param(0:3) = (/z, z, z, z/)
544 
545  ! Rubidium
546  ptable(37)%symbol = 'Rb'
547  ptable(37)%name = 'Rubidium'
548  ptable(37)%number = 37
549  ptable(37)%amass = 85.4678_dp
550  ptable(37)%covalent_radius = 2.16_dp
551  ptable(37)%metallic_radius = 2.48_dp
552  ptable(37)%vdw_radius = 3.03_dp ! [3]
553  ptable(37)%e_conv(0:3) = (/9, 18, 10, 0/)
554  ptable(37)%eht_param(0:3) = (/-4.18_dp, -2.60_dp, z, z/)
555 
556  ! Strontium
557  ptable(38)%symbol = 'Sr'
558  ptable(38)%name = 'Strontium'
559  ptable(38)%number = 38
560  ptable(38)%amass = 87.62_dp
561  ptable(38)%covalent_radius = 1.91_dp
562  ptable(38)%metallic_radius = 2.15_dp
563  ptable(38)%vdw_radius = 2.49_dp ! [3]
564  ptable(38)%e_conv(0:3) = (/10, 18, 10, 0/)
565  ptable(38)%eht_param(0:3) = (/-6.62_dp, -3.92_dp, z, z/)
566 
567  ! Yttrium
568  ptable(39)%symbol = 'Y '
569  ptable(39)%name = 'Yttrium'
570  ptable(39)%number = 39
571  ptable(39)%amass = 88.90585_dp
572  ptable(39)%covalent_radius = 1.62_dp
573  ptable(39)%metallic_radius = 1.80_dp
574  ptable(39)%vdw_radius = scale2vdw(ptable(39)%metallic_radius)
575  ptable(39)%e_conv(0:3) = (/10, 18, 11, 0/)
576  ptable(39)%eht_param(0:3) = (/z, z, z, z/)
577 
578  ! Zirconium
579  ptable(40)%symbol = 'Zr'
580  ptable(40)%name = 'Zirconium'
581  ptable(40)%number = 40
582  ptable(40)%amass = 91.224_dp
583  ptable(40)%covalent_radius = 1.45_dp
584  ptable(40)%metallic_radius = 1.60_dp
585  ptable(40)%vdw_radius = scale2vdw(ptable(40)%metallic_radius)
586  ptable(40)%e_conv(0:3) = (/10, 18, 12, 0/)
587  ptable(40)%eht_param(0:3) = (/-8.00_dp, -5.40_dp, -10.20_dp, z/)
588 
589  ! Niobium
590  ptable(41)%symbol = 'Nb'
591  ptable(41)%name = 'Niobium'
592  ptable(41)%number = 41
593  ptable(41)%amass = 92.90638_dp
594  ptable(41)%covalent_radius = 1.34_dp
595  ptable(41)%metallic_radius = 1.46_dp
596  ptable(41)%vdw_radius = scale2vdw(ptable(41)%metallic_radius)
597  ptable(41)%e_conv(0:3) = (/9, 18, 14, 0/)
598  ptable(41)%eht_param(0:3) = (/-10.10_dp, -6.86_dp, -12.10_dp, z/)
599 
600  ! Molybdenum
601  ptable(42)%symbol = 'Mo'
602  ptable(42)%name = 'Molybdenum'
603  ptable(42)%number = 42
604  ptable(42)%amass = 95.96_dp
605  ptable(42)%covalent_radius = 1.30_dp
606  ptable(42)%metallic_radius = 1.39_dp
607  ptable(42)%vdw_radius = scale2vdw(ptable(42)%metallic_radius)
608  ptable(42)%e_conv(0:3) = (/9, 18, 15, 0/)
609  ptable(42)%eht_param(0:3) = (/-8.34_dp, -5.25_dp, -10.50_dp, z/)
610 
611  ! Technetium
612  ptable(43)%symbol = 'Tc'
613  ptable(43)%name = 'Technetium'
614  ptable(43)%number = 43
615  ptable(43)%amass = 97.9072_dp ! (98)
616  ptable(43)%covalent_radius = 1.27_dp
617  ptable(43)%metallic_radius = 1.36_dp
618  ptable(43)%vdw_radius = scale2vdw(ptable(43)%metallic_radius)
619  ptable(43)%e_conv(0:3) = (/10, 18, 15, 0/)
620  ptable(43)%eht_param(0:3) = (/-10.07_dp, -5.40_dp, -12.82_dp, z/)
621 
622  ! Ruthenium
623  ptable(44)%symbol = 'Ru'
624  ptable(44)%name = 'Ruthenium'
625  ptable(44)%number = 44
626  ptable(44)%amass = 101.07_dp
627  ptable(44)%covalent_radius = 1.25_dp
628  ptable(44)%metallic_radius = 1.34_dp
629  ptable(44)%vdw_radius = scale2vdw(ptable(44)%metallic_radius)
630  ptable(44)%e_conv(0:3) = (/9, 18, 17, 0/)
631  ptable(44)%eht_param(0:3) = (/-10.40_dp, -6.87_dp, -14.90_dp, z/)
632 
633  ! Rhodium
634  ptable(45)%symbol = 'Rh'
635  ptable(45)%name = 'Rhodium'
636  ptable(45)%number = 45
637  ptable(45)%amass = 102.9055_dp
638  ptable(45)%covalent_radius = 1.25_dp
639  ptable(45)%metallic_radius = 1.34_dp
640  ptable(45)%vdw_radius = scale2vdw(ptable(45)%metallic_radius)
641  ptable(45)%e_conv(0:3) = (/9, 18, 18, 0/)
642  ptable(45)%eht_param(0:3) = (/-8.09_dp, -4.57_dp, -12.50_dp, z/)
643 
644  ! Palladium
645  ptable(46)%symbol = 'Pd'
646  ptable(46)%name = 'Palladium'
647  ptable(46)%number = 46
648  ptable(46)%amass = 106.42_dp
649  ptable(46)%covalent_radius = 1.28_dp
650  ptable(46)%metallic_radius = 1.37_dp
651  ptable(46)%vdw_radius = 1.63_dp ! [1]
652  ptable(46)%e_conv(0:3) = (/8, 18, 20, 0/)
653  ptable(46)%eht_param(0:3) = (/-7.32_dp, -3.75_dp, -12.02_dp, z/)
654 
655  ! Silver
656  ptable(47)%symbol = 'Ag'
657  ptable(47)%name = 'Silver'
658  ptable(47)%number = 47
659  ptable(47)%amass = 107.8682_dp
660  ptable(47)%covalent_radius = 1.34_dp
661  ptable(47)%metallic_radius = 1.44_dp
662  ptable(47)%vdw_radius = 1.72_dp ! [1]
663  ptable(47)%e_conv(0:3) = (/9, 18, 20, 0/)
664  ptable(47)%eht_param(0:3) = (/z, z, z, z/)
665 
666  ! Cadmium
667  ptable(48)%symbol = 'Cd'
668  ptable(48)%name = 'Cadmium'
669  ptable(48)%number = 48
670  ptable(48)%amass = 112.411_dp
671  ptable(48)%covalent_radius = 1.48_dp
672  ptable(48)%metallic_radius = 1.51_dp
673  ptable(48)%vdw_radius = 1.58_dp ! [1]
674  ptable(48)%e_conv(0:3) = (/10, 18, 20, 0/)
675  ptable(48)%eht_param(0:3) = (/z, z, z, z/)
676 
677  ! Indium
678  ptable(49)%symbol = 'In'
679  ptable(49)%name = 'Indium'
680  ptable(49)%number = 49
681  ptable(49)%amass = 114.818_dp
682  ptable(49)%covalent_radius = 1.44_dp
683  ptable(49)%metallic_radius = 1.67_dp
684  ptable(49)%vdw_radius = 1.93_dp ! [1]
685  ptable(49)%e_conv(0:3) = (/10, 19, 20, 0/)
686  ptable(49)%eht_param(0:3) = (/-12.60_dp, -6.19_dp, z, z/)
687 
688  ! Tin
689  ptable(50)%symbol = 'Sn'
690  ptable(50)%name = 'Tin'
691  ptable(50)%number = 50
692  ptable(50)%amass = 118.71_dp
693  ptable(50)%covalent_radius = 1.41_dp
694  ptable(50)%metallic_radius = z
695  ptable(50)%vdw_radius = 2.17_dp ! [1]
696  ptable(50)%e_conv(0:3) = (/10, 20, 20, 0/)
697  ptable(50)%eht_param(0:3) = (/-16.16_dp, -8.32_dp, z, z/)
698 
699  ! Antimony
700  ptable(51)%symbol = 'Sb'
701  ptable(51)%name = 'Antimony'
702  ptable(51)%number = 51
703  ptable(51)%amass = 121.76_dp
704  ptable(51)%covalent_radius = 1.40_dp
705  ptable(51)%metallic_radius = z
706  ptable(51)%vdw_radius = 2.06_dp ! [3]
707  ptable(51)%e_conv(0:3) = (/10, 21, 20, 0/)
708  ptable(51)%eht_param(0:3) = (/-18.80_dp, -11.70_dp, z, z/)
709 
710  ! Tellurium
711  ptable(52)%symbol = 'Te'
712  ptable(52)%name = 'Tellurium'
713  ptable(52)%number = 52
714  ptable(52)%amass = 127.6_dp
715  ptable(52)%covalent_radius = 1.36_dp
716  ptable(52)%metallic_radius = z
717  ptable(52)%vdw_radius = 2.06_dp ! [1]
718  ptable(52)%e_conv(0:3) = (/10, 22, 20, 0/)
719  ptable(52)%eht_param(0:3) = (/-20.80_dp, -13.20_dp, z, z/)
720 
721  ! Iodine
722  ptable(53)%symbol = 'I '
723  ptable(53)%name = 'Iodine'
724  ptable(53)%number = 53
725  ptable(53)%amass = 126.90447_dp
726  ptable(53)%covalent_radius = 1.33_dp
727  ptable(53)%metallic_radius = z
728  ptable(53)%vdw_radius = 1.98_dp ! [1]
729  ptable(53)%e_conv(0:3) = (/10, 23, 20, 0/)
730  ptable(53)%eht_param(0:3) = (/-18.00_dp, -12.70_dp, z, z/)
731 
732  ! Xenon
733  ptable(54)%symbol = 'Xe'
734  ptable(54)%name = 'Xenon'
735  ptable(54)%number = 54
736  ptable(54)%amass = 131.293_dp
737  ptable(54)%covalent_radius = 1.31_dp
738  ptable(54)%metallic_radius = z
739  ptable(54)%vdw_radius = 2.16_dp ! [1]
740  ptable(54)%e_conv(0:3) = (/10, 24, 20, 0/)
741  ptable(54)%eht_param(0:3) = (/z, z, z, z/)
742 
743  ! Cesium
744  ptable(55)%symbol = 'Cs'
745  ptable(55)%name = 'Cesium'
746  ptable(55)%number = 55
747  ptable(55)%amass = 132.9054519_dp
748  ptable(55)%covalent_radius = 2.35_dp
749  ptable(55)%metallic_radius = 2.65_dp
750  ptable(55)%vdw_radius = 3.43_dp ! [3]
751  ptable(55)%e_conv(0:3) = (/11, 24, 20, 0/)
752  ptable(55)%eht_param(0:3) = (/-3.88_dp, -2.49_dp, z, z/)
753 
754  ! Barium
755  ptable(56)%symbol = 'Ba'
756  ptable(56)%name = 'Barium'
757  ptable(56)%number = 56
758  ptable(56)%amass = 137.327_dp
759  ptable(56)%covalent_radius = 1.98_dp
760  ptable(56)%metallic_radius = 2.22_dp
761  ptable(56)%vdw_radius = 2.68_dp ! [3]
762  ptable(56)%e_conv(0:3) = (/12, 24, 20, 0/)
763  ptable(56)%eht_param(0:3) = (/z, z, z, z/)
764 
765  ! Lanthanum
766  ptable(57)%symbol = 'La'
767  ptable(57)%name = 'Lanthanum'
768  ptable(57)%number = 57
769  ptable(57)%amass = 138.90547_dp
770  ptable(57)%covalent_radius = 1.69_dp
771  ptable(57)%metallic_radius = 1.87_dp
772  ptable(57)%vdw_radius = scale2vdw(ptable(57)%metallic_radius)
773  ptable(57)%e_conv(0:3) = (/12, 24, 21, 0/)
774  ptable(57)%eht_param(0:3) = (/-7.67_dp, -5.01_dp, -8.21_dp, z/)
775 
776  ! Cerium
777  ptable(58)%symbol = 'Ce'
778  ptable(58)%name = 'Cerium'
779  ptable(58)%number = 58
780  ptable(58)%amass = 140.116_dp
781  ptable(58)%covalent_radius = 1.65_dp
782  ptable(58)%metallic_radius = 1.818_dp
783  ptable(58)%vdw_radius = scale2vdw(ptable(58)%metallic_radius)
784  ptable(58)%e_conv(0:3) = (/12, 24, 21, 1/)
785  ptable(58)%eht_param(0:3) = (/z, z, z, z/)
786 
787  ! Praseodymium
788  ptable(59)%symbol = 'Pr'
789  ptable(59)%name = 'Praseodymium'
790  ptable(59)%number = 59
791  ptable(59)%amass = 140.90765_dp
792  ptable(59)%covalent_radius = 1.65_dp
793  ptable(59)%metallic_radius = 1.824_dp
794  ptable(59)%vdw_radius = scale2vdw(ptable(59)%metallic_radius)
795  ptable(59)%e_conv(0:3) = (/12, 24, 20, 3/)
796  ptable(59)%eht_param(0:3) = (/z, z, z, z/)
797 
798  ! Neodymium
799  ptable(60)%symbol = 'Nd'
800  ptable(60)%name = 'Neodymium'
801  ptable(60)%number = 60
802  ptable(60)%amass = 144.242_dp
803  ptable(60)%covalent_radius = 1.64_dp
804  ptable(60)%metallic_radius = 1.814_dp
805  ptable(60)%vdw_radius = scale2vdw(ptable(60)%metallic_radius)
806  ptable(60)%e_conv(0:3) = (/12, 24, 20, 4/)
807  ptable(60)%eht_param(0:3) = (/z, z, z, z/)
808 
809  ! Promethium
810  ptable(61)%symbol = 'Pm'
811  ptable(61)%name = 'Promethium'
812  ptable(61)%number = 61
813  ptable(61)%amass = 144.9127_dp ! (145)
814  ptable(61)%covalent_radius = 1.63_dp
815  ptable(61)%metallic_radius = 1.834_dp
816  ptable(61)%vdw_radius = scale2vdw(ptable(61)%metallic_radius)
817  ptable(61)%e_conv(0:3) = (/12, 24, 20, 5/)
818  ptable(61)%eht_param(0:3) = (/z, z, z, z/)
819 
820  ! Samarium
821  ptable(62)%symbol = 'Sm'
822  ptable(62)%name = 'Samarium'
823  ptable(62)%number = 62
824  ptable(62)%amass = 150.36_dp
825  ptable(62)%covalent_radius = 1.62_dp
826  ptable(62)%metallic_radius = 1.804_dp
827  ptable(62)%vdw_radius = scale2vdw(ptable(62)%metallic_radius)
828  ptable(62)%e_conv(0:3) = (/12, 24, 20, 6/)
829  ptable(62)%eht_param(0:3) = (/-4.86_dp, -4.86_dp, -6.06_dp, -11.28_dp/)
830 
831  ! Europium
832  ptable(63)%symbol = 'Eu'
833  ptable(63)%name = 'Europium'
834  ptable(63)%number = 63
835  ptable(63)%amass = 151.964_dp
836  ptable(63)%covalent_radius = 1.85_dp
837  ptable(63)%metallic_radius = 1.804_dp
838  ptable(63)%vdw_radius = scale2vdw(ptable(63)%metallic_radius)
839  ptable(63)%e_conv(0:3) = (/12, 24, 20, 7/)
840  ptable(63)%eht_param(0:3) = (/z, z, z, z/)
841 
842  ! Gadolinium
843  ptable(64)%symbol = 'Gd'
844  ptable(64)%name = 'Gadolinium'
845  ptable(64)%number = 64
846  ptable(64)%amass = 157.25_dp
847  ptable(64)%covalent_radius = 1.61_dp
848  ptable(64)%metallic_radius = 1.804_dp
849  ptable(64)%vdw_radius = scale2vdw(ptable(64)%metallic_radius)
850  ptable(64)%e_conv(0:3) = (/12, 24, 21, 7/)
851  ptable(64)%eht_param(0:3) = (/z, z, z, z/)
852 
853  ! Terbium
854  ptable(65)%symbol = 'Tb'
855  ptable(65)%name = 'Terbium'
856  ptable(65)%number = 65
857  ptable(65)%amass = 158.92535_dp
858  ptable(65)%covalent_radius = 1.59_dp
859  ptable(65)%metallic_radius = 1.773_dp
860  ptable(65)%vdw_radius = scale2vdw(ptable(65)%metallic_radius)
861  ptable(65)%e_conv(0:3) = (/12, 24, 20, 9/)
862  ptable(65)%eht_param(0:3) = (/z, z, z, z/)
863 
864  ! Dysprosium
865  ptable(66)%symbol = 'Dy'
866  ptable(66)%name = 'Dysprosium'
867  ptable(66)%number = 66
868  ptable(66)%amass = 162.5_dp
869  ptable(66)%covalent_radius = 1.59_dp
870  ptable(66)%metallic_radius = 1.781_dp
871  ptable(66)%vdw_radius = scale2vdw(ptable(66)%metallic_radius)
872  ptable(66)%e_conv(0:3) = (/12, 24, 20, 10/)
873  ptable(66)%eht_param(0:3) = (/z, z, z, z/)
874 
875  ! Holmium
876  ptable(67)%symbol = 'Ho'
877  ptable(67)%name = 'Holmium'
878  ptable(67)%number = 67
879  ptable(67)%amass = 164.93032_dp
880  ptable(67)%covalent_radius = 1.58_dp
881  ptable(67)%metallic_radius = 1.762_dp
882  ptable(67)%vdw_radius = scale2vdw(ptable(67)%metallic_radius)
883  ptable(67)%e_conv(0:3) = (/12, 24, 20, 11/)
884  ptable(67)%eht_param(0:3) = (/z, z, z, z/)
885 
886  ! Erbium
887  ptable(68)%symbol = 'Er'
888  ptable(68)%name = 'Erbium'
889  ptable(68)%number = 68
890  ptable(68)%amass = 167.259_dp
891  ptable(68)%covalent_radius = 1.57_dp
892  ptable(68)%metallic_radius = 1.761_dp
893  ptable(68)%vdw_radius = scale2vdw(ptable(68)%metallic_radius)
894  ptable(68)%e_conv(0:3) = (/12, 24, 20, 12/)
895  ptable(68)%eht_param(0:3) = (/z, z, z, z/)
896 
897  ! Thulium
898  ptable(69)%symbol = 'Tm'
899  ptable(69)%name = 'Thulium'
900  ptable(69)%number = 69
901  ptable(69)%amass = 168.93421_dp
902  ptable(69)%covalent_radius = 1.56_dp
903  ptable(69)%metallic_radius = 1.759_dp
904  ptable(69)%vdw_radius = scale2vdw(ptable(69)%metallic_radius)
905  ptable(69)%e_conv(0:3) = (/12, 24, 20, 13/)
906  ptable(69)%eht_param(0:3) = (/z, z, z, z/)
907 
908  ! Ytterbium
909  ptable(70)%symbol = 'Yb'
910  ptable(70)%name = 'Ytterbium'
911  ptable(70)%number = 70
912  ptable(70)%amass = 173.054_dp
913  ptable(70)%covalent_radius = 1.56_dp
914  ptable(70)%metallic_radius = 1.760_dp
915  ptable(70)%vdw_radius = scale2vdw(ptable(70)%metallic_radius)
916  ptable(70)%e_conv(0:3) = (/12, 24, 20, 14/)
917  ptable(70)%eht_param(0:3) = (/-5.35_dp, -5.35_dp, -5.21_dp, &
918  -13.86_dp/)
919 
920  ! Lutetium
921  ptable(71)%symbol = 'Lu'
922  ptable(71)%name = 'Lutetium'
923  ptable(71)%number = 71
924  ptable(71)%amass = 174.9668_dp
925  ptable(71)%covalent_radius = 1.56_dp
926  ptable(71)%metallic_radius = 1.738_dp
927  ptable(71)%vdw_radius = scale2vdw(ptable(71)%metallic_radius)
928  ptable(71)%e_conv(0:3) = (/12, 24, 21, 14/)
929  ptable(71)%eht_param(0:3) = (/-6.05_dp, -6.05_dp, -5.12_dp, -22.40_dp/)
930 
931  ! Hafnium
932  ptable(72)%symbol = 'Hf'
933  ptable(72)%name = 'Hafnium'
934  ptable(72)%number = 72
935  ptable(72)%amass = 178.49_dp
936  ptable(72)%covalent_radius = 1.44_dp
937  ptable(72)%metallic_radius = 1.59_dp
938  ptable(72)%vdw_radius = scale2vdw(ptable(72)%metallic_radius)
939  ptable(72)%e_conv(0:3) = (/12, 24, 22, 14/)
940  ptable(72)%eht_param(0:3) = (/z, z, z, z/)
941 
942  ! Tantalum
943  ptable(73)%symbol = 'Ta'
944  ptable(73)%name = 'Tantalum'
945  ptable(73)%number = 73
946  ptable(73)%amass = 180.94788_dp
947  ptable(73)%covalent_radius = 1.34_dp
948  ptable(73)%metallic_radius = 1.46_dp
949  ptable(73)%vdw_radius = scale2vdw(ptable(73)%metallic_radius)
950  ptable(73)%e_conv(0:3) = (/12, 24, 23, 14/)
951  ptable(73)%eht_param(0:3) = (/-10.10_dp, -6.86_dp, -12.10_dp, z/)
952 
953  ! Tungsten
954  ptable(74)%symbol = 'W '
955  ptable(74)%name = 'Tungsten'
956  ptable(74)%number = 74
957  ptable(74)%amass = 183.84_dp
958  ptable(74)%covalent_radius = 1.30_dp
959  ptable(74)%metallic_radius = 1.39_dp
960  ptable(74)%vdw_radius = scale2vdw(ptable(74)%metallic_radius)
961  ptable(74)%e_conv(0:3) = (/12, 24, 24, 14/)
962  ptable(74)%eht_param(0:3) = (/-8.26_dp, -5.17_dp, -10.37_dp, z/)
963 
964  ! Rhenium
965  ptable(75)%symbol = 'Re'
966  ptable(75)%name = 'Rhenium'
967  ptable(75)%number = 75
968  ptable(75)%amass = 186.207_dp
969  ptable(75)%covalent_radius = 1.28_dp
970  ptable(75)%metallic_radius = 1.37_dp
971  ptable(75)%vdw_radius = scale2vdw(ptable(75)%metallic_radius)
972  ptable(75)%e_conv(0:3) = (/12, 24, 25, 14/)
973  ptable(75)%eht_param(0:3) = (/-9.36_dp, -5.96_dp, -12.66_dp, z/)
974 
975  ! Osmium
976  ptable(76)%symbol = 'Os'
977  ptable(76)%name = 'Osmium'
978  ptable(76)%number = 76
979  ptable(76)%amass = 190.23_dp
980  ptable(76)%covalent_radius = 1.26_dp
981  ptable(76)%metallic_radius = 1.35_dp
982  ptable(76)%vdw_radius = scale2vdw(ptable(76)%metallic_radius)
983  ptable(76)%e_conv(0:3) = (/12, 24, 26, 14/)
984  ptable(76)%eht_param(0:3) = (/-8.17_dp, -4.81_dp, -11.84_dp, z/)
985 
986  ! Iridium
987  ptable(77)%symbol = 'Ir'
988  ptable(77)%name = 'Iridium'
989  ptable(77)%number = 77
990  ptable(77)%amass = 192.217_dp
991  ptable(77)%covalent_radius = 1.27_dp
992  ptable(77)%metallic_radius = 1.355_dp
993  ptable(77)%vdw_radius = scale2vdw(ptable(77)%metallic_radius)
994  ptable(77)%e_conv(0:3) = (/12, 24, 27, 14/)
995  ptable(77)%eht_param(0:3) = (/-11.36_dp, -4.50_dp, -12.17_dp, z/)
996 
997  ! Platinum
998  ptable(78)%symbol = 'Pt'
999  ptable(78)%name = 'Platinum'
1000  ptable(78)%number = 78
1001  ptable(78)%amass = 195.084_dp
1002  ptable(78)%covalent_radius = 1.30_dp
1003  ptable(78)%metallic_radius = 1.385_dp
1004  ptable(78)%vdw_radius = 1.75_dp ! [1]
1005  ptable(78)%e_conv(0:3) = (/11, 24, 29, 14/)
1006  ptable(78)%eht_param(0:3) = (/-9.077_dp, -5.475_dp, -12.59_dp, z/)
1007 
1008  ! Gold
1009  ptable(79)%symbol = 'Au'
1010  ptable(79)%name = 'Gold'
1011  ptable(79)%number = 79
1012  ptable(79)%amass = 196.966569_dp
1013  ptable(79)%covalent_radius = 1.34_dp
1014  ptable(79)%metallic_radius = 1.44_dp
1015  ptable(79)%vdw_radius = 1.66_dp ! [1]
1016  ptable(79)%e_conv(0:3) = (/11, 24, 30, 14/)
1017  ptable(79)%eht_param(0:3) = (/-10.92_dp, -5.55_dp, -15.076_dp, z/)
1018 
1019  ! Mercury
1020  ptable(80)%symbol = 'Hg'
1021  ptable(80)%name = 'Mercury'
1022  ptable(80)%number = 80
1023  ptable(80)%amass = 200.59_dp
1024  ptable(80)%covalent_radius = 1.49_dp
1025  ptable(80)%metallic_radius = 1.51_dp
1026  ptable(80)%vdw_radius = 1.55_dp ! [1]
1027  ptable(80)%e_conv(0:3) = (/12, 24, 30, 14/)
1028  ptable(80)%eht_param(0:3) = (/-13.68_dp, -8.47_dp, -17.50_dp, z/)
1029 
1030  ! Thallium
1031  ptable(81)%symbol = 'Tl'
1032  ptable(81)%name = 'Thallium'
1033  ptable(81)%number = 81
1034  ptable(81)%amass = 204.3833_dp
1035  ptable(81)%covalent_radius = 1.48_dp
1036  ptable(81)%metallic_radius = 1.70_dp
1037  ptable(81)%vdw_radius = 1.96_dp ! [1]
1038  ptable(81)%e_conv(0:3) = (/12, 25, 30, 14/)
1039  ptable(81)%eht_param(0:3) = (/-11.60_dp, -5.80_dp, z, z/)
1040 
1041  ! Lead
1042  ptable(82)%symbol = 'Pb'
1043  ptable(82)%name = 'Lead'
1044  ptable(82)%number = 82
1045  ptable(82)%amass = 207.2_dp
1046  ptable(82)%covalent_radius = 1.47_dp
1047  ptable(82)%metallic_radius = z
1048  ptable(82)%vdw_radius = 2.02_dp ! [1]
1049  ptable(82)%e_conv(0:3) = (/12, 26, 30, 14/)
1050  ptable(82)%eht_param(0:3) = (/-15.70_dp, -8.00_dp, z, z/)
1051 
1052  ! Bismuth
1053  ptable(83)%symbol = 'Bi'
1054  ptable(83)%name = 'Bismuth'
1055  ptable(83)%number = 83
1056  ptable(83)%amass = 208.9804_dp
1057  ptable(83)%covalent_radius = 1.46_dp
1058  ptable(83)%metallic_radius = z
1059  ptable(83)%vdw_radius = 2.07_dp ! [3]
1060  ptable(83)%e_conv(0:3) = (/12, 27, 30, 14/)
1061  ptable(83)%eht_param(0:3) = (/-15.19_dp, -7.79_dp, z, z/)
1062 
1063  ! Polonium
1064  ptable(84)%symbol = 'Po'
1065  ptable(84)%name = 'Polonium'
1066  ptable(84)%number = 84
1067  ptable(84)%amass = 208.9824_dp ! (209)
1068  ptable(84)%covalent_radius = 1.46_dp
1069  ptable(84)%metallic_radius = z
1070  ptable(84)%vdw_radius = 1.97_dp ! [3]
1071  ptable(84)%e_conv(0:3) = (/12, 28, 30, 14/)
1072  ptable(84)%eht_param(0:3) = (/z, z, z, z/)
1073 
1074  ! Astatine
1075  ptable(85)%symbol = 'At'
1076  ptable(85)%name = 'Astatine'
1077  ptable(85)%number = 85
1078  ptable(85)%amass = 209.9871_dp ! (210)
1079  ptable(85)%covalent_radius = 1.45_dp
1080  ptable(85)%metallic_radius = z
1081  ptable(85)%vdw_radius = 2.02_dp ! [3]
1082  ptable(85)%e_conv(0:3) = (/12, 29, 30, 14/)
1083  ptable(85)%eht_param(0:3) = (/z, z, z, z/)
1084 
1085  ! Radon
1086  ptable(86)%symbol = 'Rn'
1087  ptable(86)%name = 'Radon'
1088  ptable(86)%number = 86
1089  ptable(86)%amass = 222.0176_dp ! (222)
1090  ptable(86)%covalent_radius = 1.50_dp
1091  ptable(86)%metallic_radius = z
1092  ptable(86)%vdw_radius = 2.20_dp ! [3]
1093  ptable(86)%e_conv(0:3) = (/12, 30, 30, 14/)
1094  ptable(86)%eht_param(0:3) = (/z, z, z, z/)
1095 
1096  ! Francium
1097  ptable(87)%symbol = 'Fr'
1098  ptable(87)%name = 'Francium'
1099  ptable(87)%number = 87
1100  ptable(87)%amass = 223.0197_dp ! (223)
1101  ptable(87)%covalent_radius = 1.50_dp
1102  ptable(87)%metallic_radius = z
1103  ptable(87)%vdw_radius = 3.48_dp ! [3]
1104  ptable(87)%e_conv(0:3) = (/13, 30, 30, 14/)
1105  ptable(87)%eht_param(0:3) = (/z, z, z, z/)
1106 
1107  ! Radium
1108  ptable(88)%symbol = 'Ra'
1109  ptable(88)%name = 'Radium'
1110  ptable(88)%number = 88
1111  ptable(88)%amass = 226.0254_dp ! (226)
1112  ptable(88)%covalent_radius = 1.90_dp
1113  ptable(88)%metallic_radius = z
1114  ptable(88)%vdw_radius = 2.83_dp ! [3]
1115  ptable(88)%e_conv(0:3) = (/14, 30, 30, 14/)
1116  ptable(88)%eht_param(0:3) = (/z, z, z, z/)
1117 
1118  ! Actinium
1119  ptable(89)%symbol = 'Ac'
1120  ptable(89)%name = 'Actinium'
1121  ptable(89)%number = 89
1122  ptable(89)%amass = 227.0_dp
1123  ptable(89)%covalent_radius = 1.88_dp
1124  ptable(89)%metallic_radius = z
1125  ptable(89)%vdw_radius = 2.00_dp
1126  ptable(89)%e_conv(0:3) = (/14, 30, 31, 14/)
1127  ptable(89)%eht_param(0:3) = (/z, z, z, z/)
1128 
1129  ! Thorium
1130  ptable(90)%symbol = 'Th'
1131  ptable(90)%name = 'Thorium'
1132  ptable(90)%number = 90
1133  ptable(90)%amass = 232.0377_dp
1134  ptable(90)%covalent_radius = 1.65_dp
1135  ptable(90)%metallic_radius = 1.79_dp
1136  ptable(90)%vdw_radius = 2.00_dp
1137  ptable(90)%e_conv(0:3) = (/14, 30, 32, 14/)
1138  ptable(90)%eht_param(0:3) = (/-5.39_dp, -5.39_dp, -10.11_dp, -9.64_dp/)
1139 
1140  ! Proctactinium
1141  ptable(91)%symbol = 'Pa'
1142  ptable(91)%name = 'Proctactinium'
1143  ptable(91)%number = 91
1144  ptable(91)%amass = 231.03588_dp
1145  ptable(91)%covalent_radius = 1.61_dp
1146  ptable(91)%metallic_radius = 1.63_dp
1147  ptable(91)%vdw_radius = scale2vdw(ptable(91)%metallic_radius)
1148  ptable(91)%e_conv(0:3) = (/14, 30, 31, 16/)
1149  ptable(91)%eht_param(0:3) = (/z, z, z, z/)
1150 
1151  ! Uranium
1152  ptable(92)%symbol = 'U '
1153  ptable(92)%name = 'Uranium'
1154  ptable(92)%number = 92
1155  ptable(92)%amass = 238.02891_dp
1156  ptable(92)%covalent_radius = 1.42_dp
1157  ptable(92)%metallic_radius = 1.56_dp
1158  ptable(92)%vdw_radius = 1.86_dp ! [1]
1159  ptable(92)%e_conv(0:3) = (/14, 30, 31, 17/)
1160  ptable(92)%eht_param(0:3) = (/-5.50_dp, -5.50_dp, -9.19_dp, -10.62_dp/)
1161 
1162  ! Neptunium
1163  ptable(93)%symbol = 'Np'
1164  ptable(93)%name = 'Neptunium'
1165  ptable(93)%number = 93
1166  ptable(93)%amass = 237.0_dp
1167  ptable(93)%covalent_radius = 1.55_dp
1168  ptable(93)%metallic_radius = 1.55_dp
1169  ptable(93)%vdw_radius = scale2vdw(ptable(93)%metallic_radius)
1170  ptable(93)%e_conv(0:3) = (/14, 30, 31, 18/)
1171  ptable(93)%eht_param(0:3) = (/z, z, z, z/)
1172 
1173  ! Plutonium
1174  ptable(94)%symbol = 'Pu'
1175  ptable(94)%name = 'Plutonium'
1176  ptable(94)%number = 94
1177  ptable(94)%amass = 244.0_dp
1178  ptable(94)%covalent_radius = 1.53_dp
1179  ptable(94)%metallic_radius = 1.59_dp
1180  ptable(94)%vdw_radius = scale2vdw(ptable(94)%metallic_radius)
1181  ptable(94)%e_conv(0:3) = (/14, 30, 30, 20/)
1182  ptable(94)%eht_param(0:3) = (/z, z, z, z/)
1183 
1184  ! Americum
1185  ptable(95)%symbol = 'Am'
1186  ptable(95)%name = 'Americum'
1187  ptable(95)%number = 95
1188  ptable(95)%amass = 243.0_dp
1189  ptable(95)%covalent_radius = 1.51_dp
1190  ptable(95)%metallic_radius = 1.73_dp
1191  ptable(95)%vdw_radius = scale2vdw(ptable(95)%metallic_radius)
1192  ptable(95)%e_conv(0:3) = (/14, 30, 30, 21/)
1193  ptable(95)%eht_param(0:3) = (/z, z, z, z/)
1194 
1195  ! Curium
1196  ptable(96)%symbol = 'Cm'
1197  ptable(96)%name = 'Curium'
1198  ptable(96)%number = 96
1199  ptable(96)%amass = 247.0_dp
1200  ptable(96)%covalent_radius = 0.99_dp ! this value looks strange
1201  ptable(96)%metallic_radius = 1.74_dp
1202  ptable(96)%vdw_radius = scale2vdw(ptable(96)%metallic_radius)
1203  ptable(96)%e_conv(0:3) = (/14, 30, 31, 21/)
1204  ptable(96)%eht_param(0:3) = (/z, z, z, z/)
1205 
1206  ! Berkelium
1207  ptable(97)%symbol = 'Bk'
1208  ptable(97)%name = 'Berkelium'
1209  ptable(97)%number = 97
1210  ptable(97)%amass = 247.0_dp
1211  ptable(97)%covalent_radius = 1.54_dp
1212  ptable(97)%metallic_radius = 1.70_dp
1213  ptable(97)%vdw_radius = scale2vdw(ptable(97)%metallic_radius)
1214  ptable(97)%e_conv(0:3) = (/14, 30, 30, 23/)
1215  ptable(97)%eht_param(0:3) = (/z, z, z, z/)
1216 
1217  ! Californium
1218  ptable(98)%symbol = 'Cf'
1219  ptable(98)%name = 'Californium'
1220  ptable(98)%number = 98
1221  ptable(98)%amass = 251.0_dp
1222  ptable(98)%covalent_radius = 1.83_dp
1223  ptable(98)%metallic_radius = 1.86_dp
1224  ptable(98)%vdw_radius = scale2vdw(ptable(98)%metallic_radius)
1225  ptable(98)%e_conv(0:3) = (/14, 30, 30, 24/)
1226  ptable(98)%eht_param(0:3) = (/z, z, z, z/)
1227 
1228  ! Einsteinium
1229  ptable(99)%symbol = 'Es'
1230  ptable(99)%name = 'Einsteinium'
1231  ptable(99)%number = 99
1232  ptable(99)%amass = 252.0_dp
1233  ptable(99)%covalent_radius = 1.50_dp
1234  ptable(99)%metallic_radius = 1.86_dp
1235  ptable(99)%vdw_radius = scale2vdw(ptable(99)%metallic_radius)
1236  ptable(99)%e_conv(0:3) = (/14, 30, 30, 25/)
1237  ptable(99)%eht_param(0:3) = (/z, z, z, z/)
1238 
1239  ! Fermium
1240  ptable(100)%symbol = 'Fm'
1241  ptable(100)%name = 'Fermium'
1242  ptable(100)%number = 100
1243  ptable(100)%amass = 257.0_dp
1244  ptable(100)%covalent_radius = 1.50_dp
1245  ptable(100)%metallic_radius = z
1246  ptable(100)%vdw_radius = 2.00_dp
1247  ptable(100)%e_conv(0:3) = (/14, 30, 30, 26/)
1248  ptable(100)%eht_param(0:3) = (/z, z, z, z/)
1249 
1250  ! Mendelevium
1251  ptable(101)%symbol = 'Md'
1252  ptable(101)%name = 'Mendelevium'
1253  ptable(101)%number = 101
1254  ptable(101)%amass = 258.0_dp
1255  ptable(101)%covalent_radius = 1.50_dp
1256  ptable(101)%metallic_radius = z
1257  ptable(101)%vdw_radius = 2.00_dp
1258  ptable(101)%e_conv(0:3) = (/14, 30, 30, 27/)
1259  ptable(101)%eht_param(0:3) = (/z, z, z, z/)
1260 
1261  ! Nobelium
1262  ptable(102)%symbol = 'No'
1263  ptable(102)%name = 'Nobelium'
1264  ptable(102)%number = 102
1265  ptable(102)%amass = 259.0_dp
1266  ptable(102)%covalent_radius = 1.50_dp
1267  ptable(102)%metallic_radius = z
1268  ptable(102)%vdw_radius = 2.00_dp
1269  ptable(102)%e_conv(0:3) = (/14, 30, 30, 28/)
1270  ptable(102)%eht_param(0:3) = (/z, z, z, z/)
1271 
1272  ! Lawrencium
1273  ptable(103)%symbol = 'Lr'
1274  ptable(103)%name = 'Lawrencium'
1275  ptable(103)%number = 103
1276  ptable(103)%amass = 266.0_dp
1277  ptable(103)%covalent_radius = 1.50_dp
1278  ptable(103)%metallic_radius = z
1279  ptable(103)%vdw_radius = 2.00_dp
1280  ptable(103)%e_conv(0:3) = (/14, 31, 30, 28/)
1281  ptable(103)%eht_param(0:3) = (/z, z, z, z/)
1282 
1283  ! Rutherfordium
1284  ptable(104)%symbol = 'Rf'
1285  ptable(104)%name = 'Rutherfordium'
1286  ptable(104)%number = 104
1287  ptable(104)%amass = 267.0_dp
1288  ptable(104)%covalent_radius = 1.50_dp
1289  ptable(104)%metallic_radius = z
1290  ptable(104)%vdw_radius = 2.00_dp
1291  ptable(104)%e_conv(0:3) = (/14, 30, 32, 28/)
1292  ptable(104)%eht_param(0:3) = (/z, z, z, z/)
1293 
1294  ! Dubnium
1295  ptable(105)%symbol = 'Db'
1296  ptable(105)%name = 'Dubnium'
1297  ptable(105)%number = 105
1298  ptable(105)%amass = 268.0_dp
1299  ptable(105)%covalent_radius = 1.50_dp
1300  ptable(105)%metallic_radius = z
1301  ptable(105)%vdw_radius = 2.00_dp
1302  ptable(105)%e_conv(0:3) = (/14, 30, 33, 28/)
1303  ptable(105)%eht_param(0:3) = (/z, z, z, z/)
1304 
1305  ! Seaborgium
1306  ptable(106)%symbol = 'Sg'
1307  ptable(106)%name = 'Seaborgium'
1308  ptable(106)%number = 106
1309  ptable(106)%amass = 269.0_dp
1310  ptable(106)%covalent_radius = 1.50_dp
1311  ptable(106)%metallic_radius = z
1312  ptable(106)%vdw_radius = 2.00_dp
1313  ptable(106)%e_conv(0:3) = (/14, 30, 34, 28/)
1314  ptable(106)%eht_param(0:3) = (/z, z, z, z/)
1315 
1316  ! Bohrium
1317  ptable(107)%symbol = 'Bh'
1318  ptable(107)%name = 'Bohrium'
1319  ptable(107)%number = 107
1320  ptable(107)%amass = 270.0_dp
1321  ptable(107)%covalent_radius = 1.50_dp
1322  ptable(107)%metallic_radius = z
1323  ptable(107)%vdw_radius = 2.00_dp
1324  ptable(107)%e_conv(0:3) = (/14, 30, 35, 28/)
1325  ptable(107)%eht_param(0:3) = (/z, z, z, z/)
1326 
1327  ! Hassium
1328  ptable(108)%symbol = 'Hs'
1329  ptable(108)%name = 'Hassium'
1330  ptable(108)%number = 108
1331  ptable(108)%amass = 277.0_dp
1332  ptable(108)%covalent_radius = 1.50_dp
1333  ptable(108)%metallic_radius = z
1334  ptable(108)%vdw_radius = 2.00_dp
1335  ptable(108)%e_conv(0:3) = (/14, 30, 36, 28/)
1336  ptable(108)%eht_param(0:3) = (/z, z, z, z/)
1337 
1338  ! Meitnerium
1339  ptable(109)%symbol = 'Mt'
1340  ptable(109)%name = 'Meitnerium'
1341  ptable(109)%number = 109
1342  ptable(109)%amass = 278.0_dp
1343  ptable(109)%covalent_radius = 1.50_dp
1344  ptable(109)%metallic_radius = z
1345  ptable(109)%vdw_radius = 2.00_dp
1346  ptable(109)%e_conv(0:3) = (/14, 30, 37, 28/)
1347  ptable(109)%eht_param(0:3) = (/z, z, z, z/)
1348 
1349  ! Darmstadtium
1350  ptable(110)%symbol = 'Ds'
1351  ptable(110)%name = 'Darmstadtium'
1352  ptable(110)%number = 110
1353  ptable(110)%amass = 281.0_dp
1354  ptable(110)%covalent_radius = 1.50_dp
1355  ptable(110)%metallic_radius = z
1356  ptable(110)%vdw_radius = 2.00_dp
1357  ptable(110)%e_conv(0:3) = (/14, 30, 38, 28/)
1358  ptable(110)%eht_param(0:3) = (/z, z, z, z/)
1359 
1360  ! Roentgenium
1361  ptable(111)%symbol = 'Rg'
1362  ptable(111)%name = 'Roentgenium'
1363  ptable(111)%number = 111
1364  ptable(111)%amass = 282.0_dp
1365  ptable(111)%covalent_radius = 1.50_dp
1366  ptable(111)%metallic_radius = z
1367  ptable(111)%vdw_radius = 2.00_dp
1368  ptable(111)%e_conv(0:3) = (/14, 30, 39, 28/)
1369  ptable(111)%eht_param(0:3) = (/z, z, z, z/)
1370 
1371  ! Copernicium
1372  ptable(112)%symbol = 'Cn'
1373  ptable(112)%name = 'Copernicium'
1374  ptable(112)%number = 112
1375  ptable(112)%amass = 285.0_dp
1376  ptable(112)%covalent_radius = 1.50_dp
1377  ptable(112)%metallic_radius = z
1378  ptable(112)%vdw_radius = 2.00_dp
1379  ptable(112)%e_conv(0:3) = (/14, 30, 40, 28/)
1380  ptable(112)%eht_param(0:3) = (/z, z, z, z/)
1381 
1382  ! Nihonium
1383  ptable(113)%symbol = 'Nh'
1384  ptable(113)%name = 'Nihonium'
1385  ptable(113)%number = 113
1386  ptable(113)%amass = 286.0_dp
1387  ptable(113)%covalent_radius = 1.50_dp
1388  ptable(113)%metallic_radius = z
1389  ptable(113)%vdw_radius = 2.00_dp
1390  ptable(113)%e_conv(0:3) = (/14, 31, 40, 28/)
1391  ptable(113)%eht_param(0:3) = (/z, z, z, z/)
1392 
1393  ! Flerovium
1394  ptable(114)%symbol = 'Fl'
1395  ptable(114)%name = 'Flerovium'
1396  ptable(114)%number = 114
1397  ptable(114)%amass = 289.0_dp
1398  ptable(114)%covalent_radius = 1.50_dp
1399  ptable(114)%metallic_radius = z
1400  ptable(114)%vdw_radius = 2.00_dp
1401  ptable(114)%e_conv(0:3) = (/14, 32, 40, 28/)
1402  ptable(114)%eht_param(0:3) = (/z, z, z, z/)
1403 
1404  ! Moscovium
1405  ptable(115)%symbol = 'Mc'
1406  ptable(115)%name = 'Moscovium'
1407  ptable(115)%number = 115
1408  ptable(115)%amass = 290.0_dp
1409  ptable(115)%covalent_radius = 1.50_dp
1410  ptable(115)%metallic_radius = z
1411  ptable(115)%vdw_radius = 2.00_dp
1412  ptable(115)%e_conv(0:3) = (/14, 33, 40, 28/)
1413  ptable(115)%eht_param(0:3) = (/z, z, z, z/)
1414 
1415  ! Livermorium
1416  ptable(116)%symbol = 'Lv'
1417  ptable(116)%name = 'Livermorium'
1418  ptable(116)%number = 116
1419  ptable(116)%amass = 293.0_dp
1420  ptable(116)%covalent_radius = 1.50_dp
1421  ptable(116)%metallic_radius = z
1422  ptable(116)%vdw_radius = 2.00_dp
1423  ptable(116)%e_conv(0:3) = (/14, 34, 40, 28/)
1424  ptable(116)%eht_param(0:3) = (/z, z, z, z/)
1425 
1426  ! Tennessine
1427  ptable(117)%symbol = 'Ts'
1428  ptable(117)%name = 'Tennessine'
1429  ptable(117)%number = 117
1430  ptable(117)%amass = 294.0_dp
1431  ptable(117)%covalent_radius = 1.50_dp
1432  ptable(117)%metallic_radius = z
1433  ptable(117)%vdw_radius = 2.00_dp
1434  ptable(117)%e_conv(0:3) = (/14, 35, 40, 28/)
1435  ptable(117)%eht_param(0:3) = (/z, z, z, z/)
1436 
1437  ! Oganesson
1438  ptable(118)%symbol = 'Og'
1439  ptable(118)%name = 'Oganesson'
1440  ptable(118)%number = 118
1441  ptable(118)%amass = 294.0_dp
1442  ptable(118)%covalent_radius = 1.50_dp
1443  ptable(118)%metallic_radius = z
1444  ptable(118)%vdw_radius = 2.00_dp
1445  ptable(118)%e_conv(0:3) = (/14, 36, 40, 28/)
1446  ptable(118)%eht_param(0:3) = (/z, z, z, z/)
1447 
1448  ! Initialize heat of formation
1449  CALL init_eheat
1450 
1451  ! Initialize gyromagnetic ratio
1452  CALL init_gratio
1453 
1454  END SUBROUTINE init_periodic_table
1455 
1456 ! **************************************************************************************************
1457 !> \brief ...
1458 ! **************************************************************************************************
1459  SUBROUTINE init_eheat()
1460  ! All values in kcal/mol
1461  ! Dummy
1462  ptable(0)%heat_of_formation = z
1463  ! Hydrogen
1464  ptable(1)%heat_of_formation = 52.102_dp
1465  ! Helium
1466  ptable(2)%heat_of_formation = z
1467  ! Lithium
1468  ptable(3)%heat_of_formation = 38.410_dp
1469  ! Beryllium
1470  ptable(4)%heat_of_formation = 76.960_dp
1471  ! Boron
1472  ptable(5)%heat_of_formation = 135.700_dp
1473  ! Carbon
1474  ptable(6)%heat_of_formation = 170.890_dp
1475  ! Nitrogen
1476  ptable(7)%heat_of_formation = 113.000_dp
1477  ! Oxygen
1478  ptable(8)%heat_of_formation = 59.559_dp
1479  ! Fluorine
1480  ptable(9)%heat_of_formation = 18.890_dp
1481  ! Neon
1482  ptable(10)%heat_of_formation = z
1483  ! Sodium
1484  ptable(11)%heat_of_formation = 25.850_dp
1485  ! Magnesium
1486  ptable(12)%heat_of_formation = 35.000_dp
1487  ! Aluminium
1488  ptable(13)%heat_of_formation = 79.490_dp
1489  ! Silicon
1490  ptable(14)%heat_of_formation = 108.390_dp
1491  ! Phosphorus
1492  ptable(15)%heat_of_formation = 75.570_dp
1493  ! Sulfur
1494  ptable(16)%heat_of_formation = 66.400_dp
1495  ! Chlorine
1496  ptable(17)%heat_of_formation = 28.990_dp
1497  ! Argon
1498  ptable(18)%heat_of_formation = z
1499  ! Potassium
1500  ptable(19)%heat_of_formation = 21.420_dp
1501  ! Calcium
1502  ptable(20)%heat_of_formation = 42.600_dp
1503  ! Scandium
1504  ptable(21)%heat_of_formation = 90.300_dp
1505  ! Titanium
1506  ptable(22)%heat_of_formation = 112.300_dp
1507  ! Vanadium
1508  ptable(23)%heat_of_formation = 122.900_dp
1509  ! Chromium
1510  ptable(24)%heat_of_formation = 95.000_dp
1511  ! Manganese
1512  ptable(25)%heat_of_formation = 67.700_dp
1513  ! Iron
1514  ptable(26)%heat_of_formation = 99.300_dp
1515  ! Cobalt
1516  ptable(27)%heat_of_formation = 102.400_dp
1517  ! Nickel
1518  ptable(28)%heat_of_formation = 102.800_dp
1519  ! Copper
1520  ptable(29)%heat_of_formation = 80.700_dp
1521  ! Zinc
1522  ptable(30)%heat_of_formation = 31.170_dp
1523  ! Gallium
1524  ptable(31)%heat_of_formation = 65.400_dp
1525  ! Germanium
1526  ptable(32)%heat_of_formation = 89.500_dp
1527  ! Arsenic
1528  ptable(33)%heat_of_formation = 72.300_dp
1529  ! Selenium
1530  ptable(34)%heat_of_formation = 54.300_dp
1531  ! Bromine
1532  ptable(35)%heat_of_formation = 26.740_dp
1533  ! Krypton
1534  ptable(36)%heat_of_formation = z
1535  ! Rubidium
1536  ptable(37)%heat_of_formation = 19.600_dp
1537  ! Strontium
1538  ptable(38)%heat_of_formation = 39.100_dp
1539  ! Yttrium
1540  ptable(39)%heat_of_formation = 101.500_dp
1541  ! Zirconium
1542  ptable(40)%heat_of_formation = 145.500_dp
1543  ! Niobium
1544  ptable(41)%heat_of_formation = 172.400_dp
1545  ! Molybdenum
1546  ptable(42)%heat_of_formation = 157.300_dp
1547  ! Technetium
1548  ptable(43)%heat_of_formation = z
1549  ! Ruthenium
1550  ptable(44)%heat_of_formation = 155.500_dp
1551  ! Rhodium
1552  ptable(45)%heat_of_formation = 133.000_dp
1553  ! Palladium
1554  ptable(46)%heat_of_formation = 90.000_dp
1555  ! Silver
1556  ptable(47)%heat_of_formation = 68.100_dp
1557  ! Cadmium
1558  ptable(48)%heat_of_formation = 26.720_dp
1559  ! Indium
1560  ptable(49)%heat_of_formation = 58.000_dp
1561  ! Tin
1562  ptable(50)%heat_of_formation = 72.200_dp
1563  ! Antimony
1564  ptable(51)%heat_of_formation = 63.200_dp
1565  ! Tellurium
1566  ptable(52)%heat_of_formation = 47.000_dp
1567  ! Iodine
1568  ptable(53)%heat_of_formation = 25.517_dp
1569  ! Xenon
1570  ptable(54)%heat_of_formation = z
1571  ! Cesium
1572  ptable(55)%heat_of_formation = 18.700_dp
1573  ! Barium
1574  ptable(56)%heat_of_formation = 42.500_dp
1575  ! Lanthanum
1576  ptable(57)%heat_of_formation = z
1577  ! Cerium
1578  ptable(58)%heat_of_formation = 101.300_dp
1579  ! Praseodymium
1580  ptable(59)%heat_of_formation = z
1581  ! Neodymium
1582  ptable(60)%heat_of_formation = z
1583  ! Promethium
1584  ptable(61)%heat_of_formation = z
1585  ! Samarium
1586  ptable(62)%heat_of_formation = 49.400_dp
1587  ! Europium
1588  ptable(63)%heat_of_formation = z
1589  ! Gadolinium
1590  ptable(64)%heat_of_formation = z
1591  ! Terbium
1592  ptable(65)%heat_of_formation = z
1593  ! Dysprosium
1594  ptable(66)%heat_of_formation = z
1595  ! Holmium
1596  ptable(67)%heat_of_formation = z
1597  ! Erbium
1598  ptable(68)%heat_of_formation = 75.800_dp
1599  ! Thulium
1600  ptable(69)%heat_of_formation = z
1601  ! Ytterbium
1602  ptable(70)%heat_of_formation = 36.350_dp
1603  ! Lutetium
1604  ptable(71)%heat_of_formation = z
1605  ! Hafnium
1606  ptable(72)%heat_of_formation = 148.000_dp
1607  ! Tantalum
1608  ptable(73)%heat_of_formation = 186.900_dp
1609  ! Tungsten
1610  ptable(74)%heat_of_formation = 203.100_dp
1611  ! Rhenium
1612  ptable(75)%heat_of_formation = 185.000_dp
1613  ! Osmium
1614  ptable(76)%heat_of_formation = 188.000_dp
1615  ! Iridium
1616  ptable(77)%heat_of_formation = 160.000_dp
1617  ! Platinum
1618  ptable(78)%heat_of_formation = 135.200_dp
1619  ! Gold
1620  ptable(79)%heat_of_formation = 88.000_dp
1621  ! Mercury
1622  ptable(80)%heat_of_formation = 14.690_dp
1623  ! Thallium
1624  ptable(81)%heat_of_formation = 43.550_dp
1625  ! Lead
1626  ptable(82)%heat_of_formation = 46.620_dp
1627  ! Bismuth
1628  ptable(83)%heat_of_formation = 50.100_dp
1629  ! Polonium
1630  ptable(84)%heat_of_formation = z
1631  ! Astatine
1632  ptable(85)%heat_of_formation = z
1633  ! Radon
1634  ! from Radon no parametrisation in dynamo
1635  ptable(86:nelem)%heat_of_formation = z
1636 
1637  END SUBROUTINE init_eheat
1638 
1639 ! **************************************************************************************************
1640 !> \brief ...
1641 ! **************************************************************************************************
1642  SUBROUTINE init_gratio()
1643  ! D. M. Granty and R. K. Harris, Encyclopedia of Nuclear
1644  ! Magnetic Resonance vol. 5 (Wiley, Chichester UK, 1996)
1645  !
1646  ! gyrom_ratio values in MHz/Tesla
1647  !
1648  ! Dummy
1649  ptable(0)%gyrom_ratio = 0.0_dp
1650  ptable(0)%gyrom_ratio_isotope = 0
1651  ! Hydrogen
1652  ptable(1)%gyrom_ratio = 42.5774690577_dp
1653  ptable(1)%gyrom_ratio_isotope = 1
1654  ! Helium
1655  ptable(2)%gyrom_ratio = -32.4360299810_dp
1656  ptable(2)%gyrom_ratio_isotope = 3
1657  ! Lithium
1658  ptable(3)%gyrom_ratio = 16.5484555869_dp
1659  ptable(3)%gyrom_ratio_isotope = 7
1660  ! Beryllium
1661  ptable(4)%gyrom_ratio = -5.9836942827_dp
1662  ptable(4)%gyrom_ratio_isotope = 9
1663  ! Boron
1664  ptable(5)%gyrom_ratio = 13.6629814024_dp
1665  ptable(5)%gyrom_ratio_isotope = 11
1666  ! Carbon
1667  ptable(6)%gyrom_ratio = 10.7083965713_dp
1668  ptable(6)%gyrom_ratio_isotope = 13
1669  ! Nitrogen
1670  ptable(7)%gyrom_ratio = 3.0777051853_dp
1671  ptable(7)%gyrom_ratio_isotope = 14
1672  ! Oxygen
1673  ptable(8)%gyrom_ratio = -5.7742686593_dp
1674  ptable(8)%gyrom_ratio_isotope = 17
1675  ! Fluorine
1676  ptable(9)%gyrom_ratio = 40.0775701637_dp
1677  ptable(9)%gyrom_ratio_isotope = 19
1678  ! Neon
1679  ptable(10)%gyrom_ratio = -3.3630712715_dp
1680  ptable(10)%gyrom_ratio_isotope = 21
1681  ! Sodium
1682  ptable(11)%gyrom_ratio = 11.2695216738_dp
1683  ptable(11)%gyrom_ratio_isotope = 23
1684  ! Magnesium
1685  ptable(12)%gyrom_ratio = -2.6083426159_dp
1686  ptable(12)%gyrom_ratio_isotope = 25
1687  ! Aluminium
1688  ptable(13)%gyrom_ratio = 11.1030809358_dp
1689  ptable(13)%gyrom_ratio_isotope = 27
1690  ! Silicon
1691  ptable(14)%gyrom_ratio = -8.4654514231_dp
1692  ptable(14)%gyrom_ratio_isotope = 29
1693  ! Phosphorus
1694  ptable(15)%gyrom_ratio = 17.2514409015_dp
1695  ptable(15)%gyrom_ratio_isotope = 31
1696  ! Sulfur
1697  ptable(16)%gyrom_ratio = 3.2717242919_dp
1698  ptable(16)%gyrom_ratio_isotope = 33
1699  ! Chlorine
1700  ptable(17)%gyrom_ratio = 4.1765408335_dp
1701  ptable(17)%gyrom_ratio_isotope = 35
1702  ! Argon
1703  ptable(18)%gyrom_ratio = 0.0_dp
1704  ptable(18)%gyrom_ratio_isotope = 0
1705  ! Potassium
1706  ptable(19)%gyrom_ratio = 1.9895335549_dp
1707  ptable(19)%gyrom_ratio_isotope = 39
1708  ! Calcium
1709  ptable(20)%gyrom_ratio = -2.8696734409_dp
1710  ptable(20)%gyrom_ratio_isotope = 43
1711  ! Scandium
1712  ptable(21)%gyrom_ratio = 10.3590726388_dp
1713  ptable(21)%gyrom_ratio_isotope = 45
1714  ! Titanium
1715  ptable(22)%gyrom_ratio = -2.4040354154_dp
1716  ptable(22)%gyrom_ratio_isotope = 47
1717  ! Vanadium
1718  ptable(23)%gyrom_ratio = 11.2132801367_dp
1719  ptable(23)%gyrom_ratio_isotope = 51
1720  ! Chromium
1721  ptable(24)%gyrom_ratio = -2.4115156977_dp
1722  ptable(24)%gyrom_ratio_isotope = 53
1723  ! Manganese
1724  ptable(25)%gyrom_ratio = 10.5762511769_dp
1725  ptable(25)%gyrom_ratio_isotope = 55
1726  ! Iron
1727  ptable(26)%gyrom_ratio = 1.3815642187_dp
1728  ptable(26)%gyrom_ratio_isotope = 57
1729  ! Cobalt
1730  ptable(27)%gyrom_ratio = 10.0776909966_dp
1731  ptable(27)%gyrom_ratio_isotope = 59
1732  ! Nickel
1733  ptable(28)%gyrom_ratio = -3.8114425772_dp
1734  ptable(28)%gyrom_ratio_isotope = 61
1735  ! Copper
1736  ptable(29)%gyrom_ratio = 11.3187637358_dp
1737  ptable(29)%gyrom_ratio_isotope = 63
1738  ! Zinc
1739  ptable(30)%gyrom_ratio = 2.6685318322_dp
1740  ptable(30)%gyrom_ratio_isotope = 67
1741  ! Gallium
1742  ptable(31)%gyrom_ratio = 10.2477560110_dp
1743  ptable(31)%gyrom_ratio_isotope = 69
1744  ! Germanium
1745  ptable(32)%gyrom_ratio = -1.4897384913_dp
1746  ptable(32)%gyrom_ratio_isotope = 73
1747  ! Arsenic
1748  ptable(33)%gyrom_ratio = 7.3150206071_dp
1749  ptable(33)%gyrom_ratio_isotope = 75
1750  ! Selenium
1751  ptable(34)%gyrom_ratio = 8.1573046941_dp
1752  ptable(34)%gyrom_ratio_isotope = 77
1753  ! Bromine
1754  ptable(35)%gyrom_ratio = 10.7041503174_dp
1755  ptable(35)%gyrom_ratio_isotope = 79
1756  ! Krypton
1757  ptable(36)%gyrom_ratio = -1.6442297171_dp
1758  ptable(36)%gyrom_ratio_isotope = 83
1759  ! Rubidium
1760  ptable(37)%gyrom_ratio = 4.1264181673_dp
1761  ptable(37)%gyrom_ratio_isotope = 85
1762  ! Strontium
1763  ptable(38)%gyrom_ratio = -1.8524642249_dp
1764  ptable(38)%gyrom_ratio_isotope = 87
1765  ! Yttrium
1766  ptable(39)%gyrom_ratio = -2.0949232525_dp
1767  ptable(39)%gyrom_ratio_isotope = 89
1768  ! Zirconium
1769  ptable(40)%gyrom_ratio = -3.9747832953_dp
1770  ptable(40)%gyrom_ratio_isotope = 91
1771  ! Niobium
1772  ptable(41)%gyrom_ratio = 10.4523417326_dp
1773  ptable(41)%gyrom_ratio_isotope = 93
1774  ! Molybdenum
1775  ptable(42)%gyrom_ratio = -2.7868030535_dp
1776  ptable(42)%gyrom_ratio_isotope = 95
1777  ! Technetium
1778  ptable(43)%gyrom_ratio = 9.6225078593_dp
1779  ptable(43)%gyrom_ratio_isotope = 99
1780  ! Ruthenium
1781  ptable(44)%gyrom_ratio = -2.1915635664_dp
1782  ptable(44)%gyrom_ratio_isotope = 101
1783  ! Rhodium
1784  ptable(45)%gyrom_ratio = -1.3477240581_dp
1785  ptable(45)%gyrom_ratio_isotope = 103
1786  ! Palladium
1787  ptable(46)%gyrom_ratio = -1.9576058000_dp
1788  ptable(46)%gyrom_ratio_isotope = 105
1789  ! Silver
1790  ptable(47)%gyrom_ratio = -1.7330669824_dp
1791  ptable(47)%gyrom_ratio_isotope = 107
1792  ! Cadmium
1793  ptable(48)%gyrom_ratio = -9.0691469715_dp
1794  ptable(48)%gyrom_ratio_isotope = 111
1795  ! Indium
1796  ptable(49)%gyrom_ratio = 9.3856853040_dp
1797  ptable(49)%gyrom_ratio_isotope = 115
1798  ! Tin
1799  ptable(50)%gyrom_ratio = -15.9659464261_dp
1800  ptable(50)%gyrom_ratio_isotope = 119
1801  ! Antimony
1802  ptable(51)%gyrom_ratio = 10.2551487581_dp
1803  ptable(51)%gyrom_ratio_isotope = 121
1804  ! Tellurium
1805  ptable(52)%gyrom_ratio = -13.5454231953_dp
1806  ptable(52)%gyrom_ratio_isotope = 125
1807  ! Iodine
1808  ptable(53)%gyrom_ratio = 8.5777718410_dp
1809  ptable(53)%gyrom_ratio_isotope = 127
1810  ! Xenon
1811  ptable(54)%gyrom_ratio = -11.8603902888_dp
1812  ptable(54)%gyrom_ratio_isotope = 129
1813  ! Cesium
1814  ptable(55)%gyrom_ratio = 5.6233482338_dp
1815  ptable(55)%gyrom_ratio_isotope = 133
1816  ! Barium
1817  ptable(56)%gyrom_ratio = 4.7634278693_dp
1818  ptable(56)%gyrom_ratio_isotope = 137
1819  ! Lantanum
1820  ptable(57)%gyrom_ratio = 6.0611483090_dp
1821  ptable(57)%gyrom_ratio_isotope = 139
1822  ! Cerium
1823  ptable(58)%gyrom_ratio = 0.0_dp
1824  ptable(58)%gyrom_ratio_isotope = 0
1825  ! Praseodymium
1826  ptable(59)%gyrom_ratio = 13.0359039238_dp
1827  ptable(59)%gyrom_ratio_isotope = 141
1828  ! Neodymium
1829  ptable(60)%gyrom_ratio = -2.3188875208_dp
1830  ptable(60)%gyrom_ratio_isotope = 143
1831  ! Promethium
1832  ptable(61)%gyrom_ratio = 5.7502680939_dp
1833  ptable(61)%gyrom_ratio_isotope = 147
1834  ! Samarium
1835  ptable(62)%gyrom_ratio = -1.7745776155_dp
1836  ptable(62)%gyrom_ratio_isotope = 147
1837  ! Europium
1838  ptable(63)%gyrom_ratio = 4.6742215237_dp
1839  ptable(63)%gyrom_ratio_isotope = 153
1840  ! Gadolinium
1841  ptable(64)%gyrom_ratio = -1.7139395822_dp
1842  ptable(64)%gyrom_ratio_isotope = 157
1843  ! Terbium
1844  ptable(65)%gyrom_ratio = 10.2352543902_dp
1845  ptable(65)%gyrom_ratio_isotope = 159
1846  ! Dysprosium
1847  ptable(66)%gyrom_ratio = 2.0515072165_dp
1848  ptable(66)%gyrom_ratio_isotope = 163
1849  ! Holmium
1850  ptable(67)%gyrom_ratio = 9.0877472505_dp
1851  ptable(67)%gyrom_ratio_isotope = 165
1852  ! Erbium
1853  ptable(68)%gyrom_ratio = -1.2279917944_dp
1854  ptable(68)%gyrom_ratio_isotope = 167
1855  ! Thulium
1856  ptable(69)%gyrom_ratio = -3.5300566378_dp
1857  ptable(69)%gyrom_ratio_isotope = 169
1858  ! Ytterbium
1859  ptable(70)%gyrom_ratio = -2.0729931338_dp
1860  ptable(70)%gyrom_ratio_isotope = 173
1861  ! Lutetium
1862  ptable(71)%gyrom_ratio = 4.8625018213_dp
1863  ptable(71)%gyrom_ratio_isotope = 175
1864  ! Hafnium
1865  ptable(72)%gyrom_ratio = 1.7284226820_dp
1866  ptable(72)%gyrom_ratio_isotope = 177
1867  ! Tantalum
1868  ptable(73)%gyrom_ratio = 5.1626680440_dp
1869  ptable(73)%gyrom_ratio_isotope = 181
1870  ! Tungsten
1871  ptable(74)%gyrom_ratio = 1.7956502074_dp
1872  ptable(74)%gyrom_ratio_isotope = 183
1873  ! Rhenium
1874  ptable(75)%gyrom_ratio = 9.8169951998_dp
1875  ptable(75)%gyrom_ratio_isotope = 187
1876  ! Osmium
1877  ptable(76)%gyrom_ratio = 3.3536015524_dp
1878  ptable(76)%gyrom_ratio_isotope = 189
1879  ! Iridium
1880  ptable(77)%gyrom_ratio = 0.8319028875_dp
1881  ptable(77)%gyrom_ratio_isotope = 193
1882  ! Platinum
1883  ptable(78)%gyrom_ratio = 9.2922613524_dp
1884  ptable(78)%gyrom_ratio_isotope = 195
1885  ! Gold
1886  ptable(79)%gyrom_ratio = 0.7528983738_dp
1887  ptable(79)%gyrom_ratio_isotope = 197
1888  ! Mercury
1889  ptable(80)%gyrom_ratio = 7.7123168633_dp
1890  ptable(80)%gyrom_ratio_isotope = 199
1891  ! Thallium
1892  ptable(81)%gyrom_ratio = 24.9748814221_dp
1893  ptable(81)%gyrom_ratio_isotope = 205
1894  ! Lead
1895  ptable(82)%gyrom_ratio = 8.8815779373_dp
1896  ptable(82)%gyrom_ratio_isotope = 207
1897  ! Bismuth
1898  ptable(83)%gyrom_ratio = 6.9630287603_dp
1899  ptable(83)%gyrom_ratio_isotope = 209
1900  ! Polonium
1901  ptable(84)%gyrom_ratio = 11.7774657888_dp
1902  ptable(84)%gyrom_ratio_isotope = 209
1903  ! Astatine
1904  ptable(85)%gyrom_ratio = 0.0_dp
1905  ptable(85)%gyrom_ratio_isotope = 0
1906  ! Radon
1907  ptable(86)%gyrom_ratio = 0.0_dp
1908  ptable(86)%gyrom_ratio_isotope = 0
1909  ! Francium
1910  ptable(87)%gyrom_ratio = 0.0_dp
1911  ptable(87)%gyrom_ratio_isotope = 0
1912  ! Radium
1913  ptable(88)%gyrom_ratio = 0.0_dp
1914  ptable(88)%gyrom_ratio_isotope = 0
1915  ! Actinium
1916  ptable(89)%gyrom_ratio = 5.5704230082_dp
1917  ptable(89)%gyrom_ratio_isotope = 227
1918  ! Thorium
1919  ptable(90)%gyrom_ratio = 0.6366197724_dp
1920  ptable(90)%gyrom_ratio_isotope = 229
1921  ! Proctactinium
1922  ptable(91)%gyrom_ratio = 5.1088736732_dp
1923  ptable(91)%gyrom_ratio_isotope = 231
1924  ! Uranium
1925  ptable(92)%gyrom_ratio = -0.8276057041_dp
1926  ptable(92)%gyrom_ratio_isotope = 235
1927  ! Neptunium
1928  ptable(93)%gyrom_ratio = 4.9338032358_dp
1929  ptable(93)%gyrom_ratio_isotope = 237
1930  ! Plutonium
1931  ptable(94)%gyrom_ratio = 1.5469860469_dp
1932  ptable(94)%gyrom_ratio_isotope = 239
1933  ! Americium
1934  ptable(95)%gyrom_ratio = 2.4509861236_dp
1935  ptable(95)%gyrom_ratio_isotope = 243
1936  ! Curium
1937  ptable(96)%gyrom_ratio = 0.3183098862_dp
1938  ptable(96)%gyrom_ratio_isotope = 247
1939  ! No data available
1940  ptable(97:nelem)%gyrom_ratio = 0.0_dp
1941  ptable(97:nelem)%gyrom_ratio_isotope = 0
1942 
1943  END SUBROUTINE init_gratio
1944 
1945 ! **************************************************************************************************
1946 !> \brief Retrieve the unavailable atomic van der Waals radii from the metallic radii by scaling
1947 !> these with the factor 1.2 and rounding to two digits
1948 !> \param r atomic (metallic) input radius
1949 !> \return r_vdw van der Waals radius
1950 ! **************************************************************************************************
1951  PURE FUNCTION scale2vdw(r) RESULT(r_vdw)
1952 
1953  REAL(kind=dp), INTENT(IN) :: r
1954  REAL(kind=dp) :: r_vdw
1955 
1956  r_vdw = anint(120.0_dp*r)/100.0_dp
1957 
1958  END FUNCTION scale2vdw
1959 
1960 END MODULE periodic_table
atom
Definition: atom.F:9
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
periodic_table
Periodic Table related data definitions.
Definition: periodic_table.F:28
periodic_table::ptable
type(atom), dimension(0:nelem), public ptable
Definition: periodic_table.F:65
periodic_table::init_periodic_table
subroutine, public init_periodic_table()
Initialization of Periodic Table related data.
Definition: periodic_table.F:137
periodic_table::nelem
integer, parameter, public nelem
Definition: periodic_table.F:63
periodic_table::get_ptable_info
subroutine, public get_ptable_info(symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
Pass information about the kind given the element symbol.
Definition: periodic_table.F:85
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition: string_utilities.F:3361