-
Notifications
You must be signed in to change notification settings - Fork 16
/
Copy pathelement_info.f90
495 lines (469 loc) · 11.4 KB
/
element_info.f90
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
module element_info
! character*2 element(112)
! integer*4 n_qnumb(112)
!character*2, dimension(112), parameter :: element = &
character*2, parameter:: element(112) = &
(/'H ' ,&
'He' ,&
'Li' ,&
'Be' ,&
'B ' ,&
'C ' ,&
'N ' ,&
'O ' ,&
'F ' ,&
'Ne' ,&
'Na' ,&
'Mg' ,&
'Al' ,&
'Si' ,&
'P ' ,&
'S ' ,&
'Cl' ,&
'Ar' ,&
'K ' ,&
'Ca' ,&
'Sc' ,&
'Ti' ,&
'V ' ,&
'Cr' ,&
'Mn' ,&
'Fe' ,&
'Co' ,&
'Ni' ,&
'Cu' ,&
'Zn' ,&
'Ga' ,&
'Ge' ,&
'As' ,&
'Se' ,&
'Br' ,&
'Kr' ,&
'Rb' ,&
'Sr' ,&
'Y ' ,&
'Zr' ,&
'Nb' ,&
'Mo' ,&
'Tc' ,&
'Ru' ,&
'Rh' ,&
'Pd' ,&
'Ag' ,&
'Cd' ,&
'In' ,&
'Sn' ,&
'Sb' ,&
'Te' ,&
'I ' ,&
'Xe' ,&
'Cs' ,&
'Ba' ,&
'La' ,&
'Ce' ,&
'Pr' ,&
'Nd' ,&
'Pm' ,&
'Sm' ,&
'Eu' ,&
'Gd' ,&
'Tb' ,&
'Dy' ,&
'Ho' ,&
'Er' ,&
'Tm' ,&
'Yb' ,&
'Lu' ,&
'Hf' ,&
'Ta' ,&
'W ' ,&
'Re' ,&
'Os' ,&
'Ir' ,&
'Pt' ,&
'Au' ,&
'Hg' ,&
'Tl' ,&
'Pb' ,&
'Bi' ,&
'Po' ,&
'At' ,&
'Rn' ,&
'Fr' ,&
'Ra' ,&
'Ac' ,&
'Th' ,&
'Pa' ,&
'U ' ,&
'Np' ,&
'Pu' ,&
'Am' ,&
'Cm' ,&
'Bk' ,&
'Cf' ,&
'Es' ,&
'Fm' ,&
'Md' ,&
'No' ,&
'Lr' ,&
'Rf' ,&
'Db' ,&
'Sg' ,&
'Bh' ,&
'Hs' ,&
'Mt' ,&
'Ds' ,&
'Rg' ,&
'Cn' /)
integer*4, dimension(112) :: n_qnumb = &
(/1 ,&
1 ,&
2 ,&
2 ,&
2 ,&
2 ,&
2 ,&
2 ,&
2 ,&
2 ,&
3 ,&
3 ,&
3 ,&
3 ,&
3 ,&
3 ,&
3 ,&
3 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
4 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
5 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
6 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 ,&
7 /)
! l_qnumb( l ,1:112), s=1, p=2, d=3, f=4
! if not zero, the number represent orbital (valence) configuration, for example,
! for Silicon with 3s3p for their valence configuration,
! l_qnumb( 1 , index_Si) = 3
! l_qnumb( 2 , index_Si) = 3
! l_qnumb( 3 , index_Si) = 0
! l_qnumb( 4 , index_Si) = 0
integer*4, dimension(4, 112) :: l_qnumb = reshape( &
! s p d f
(/ 1,0,0,0 ,&
1,0,0,0 ,&
2,0,0,0 ,&
2,0,0,0 ,&
2,2,0,0 ,&
2,2,0,0 ,&
2,2,0,0 ,&
2,2,0,0 ,&
2,2,0,0 ,&
2,2,0,0 ,&
3,0,0,0 ,&
3,0,0,0 ,&
3,3,0,0 ,&
3,3,0,0 ,&
3,3,0,0 ,&
3,3,0,0 ,&
3,3,0,0 ,&
3,3,0,0 ,&
4,0,0,0 ,&
4,0,0,0 ,&
4,0,3,0 ,&
4,0,3,0 ,&
4,0,3,0 ,&
4,0,3,0 ,&
4,0,3,0 ,&
4,0,3,0 ,&
4,0,3,0 ,&
4,0,3,0 ,&
4,0,3,0 ,&
4,0,3,0 ,&
4,4,3,0 ,&
4,4,3,0 ,&
4,4,3,0 ,&
4,4,3,0 ,&
4,4,3,0 ,&
4,4,3,0 ,&
5,0,0,0 ,&
5,0,0,0 ,&
5,0,4,0 ,&
5,0,4,0 ,&
5,0,4,0 ,&
5,0,4,0 ,&
5,0,4,0 ,&
5,0,4,0 ,&
5,0,4,0 ,&
0,0,4,0 ,&
5,0,4,0 ,&
5,0,4,0 ,&
5,5,4,0 ,&
5,5,4,0 ,&
5,5,4,0 ,&
5,5,4,0 ,&
5,5,4,0 ,&
5,5,4,0 ,&
6,0,0,0 ,&
6,0,0,0 ,&
6,0,5,0 ,&
6,0,5,4 ,&
6,0,0,4 ,&
6,0,0,4 ,&
6,0,0,4 ,&
6,0,0,4 ,&
6,0,0,4 ,&
6,0,5,4 ,&
6,0,0,4 ,&
6,0,0,4 ,&
6,0,0,4 ,&
6,0,0,4 ,&
6,0,0,4 ,&
6,0,0,4 ,&
6,0,5,4 ,&
6,0,5,4 ,&
6,0,5,4 ,&
6,0,5,4 ,&
6,0,5,4 ,&
6,0,5,4 ,&
6,0,5,4 ,&
6,0,5,4 ,&
6,0,5,4 ,&
6,0,5,4 ,&
0,6,0,0 ,&
0,6,0,0 ,&
5,6,0,0 ,&
0,6,0,0 ,&
0,6,0,0 ,&
0,6,0,0 ,&
7,0,0,0 ,&
7,0,0,0 ,&
7,0,6,0 ,&
7,0,6,0 ,&
7,0,6,5 ,&
7,0,6,5 ,&
7,0,6,5 ,&
7,0,0,5 ,&
7,0,0,5 ,&
7,0,6,5 ,&
7,0,0,5 ,&
7,0,0,5 ,&
7,0,0,5 ,&
7,0,0,5 ,&
7,0,0,5 ,&
7,0,0,5 ,&
7,7,0,5 ,&
7,0,5,5 ,&
0,0,0,0 ,&
0,0,0,0 ,&
0,0,0,0 ,&
0,0,0,0 ,&
0,0,0,0 ,&
0,0,0,0 ,&
0,0,0,0 ,&
0,0,0,0 /), (/4,112/) )
character*1,parameter :: angular(4)=(/'s','p','d','f'/)
contains
function z_eff(ispec, orb_n, l) result(Zeff)
implicit none
integer*4 ispec
integer*4 orb_n
integer*4 l
character*2 orb
real*8 Zeff
Zeff = -1.0d0
write(orb,'(I0,A1)')orb_n, angular(l)
select case (ispec)
! Just set to 1.0
case(1) !'H'
if(orb .eq. '1s') Zeff = 1d0
!http://www.knowledgedoor.com/2/elements_handbook/clementi-raimondi_effective_nuclear_charge_part_2.html#helium
case(2) !'He'
if(orb .eq. '1s') Zeff = 1.6875d0
!http://www.knowledgedoor.com/2/elements_handbook/clementi-raimondi_effective_nuclear_charge.html#carbon
case(6) !'C'
if(orb .eq. '1s') Zeff = 5.6727d0
if(orb .eq. '2s') Zeff = 3.21660
if(orb .eq. '2p') Zeff = 3.13580
! http://www.knowledgedoor.com/2/elements_handbook/clementi-raimondi_effective_nuclear_charge_part_4.html#sulfur
case(16) !'S'
if(orb .eq. '1s') Zeff = 15.5409d0
if(orb .eq. '2s') Zeff = 10.629d0
if(orb .eq. '2p') Zeff = 11.977d0
if(orb .eq. '3s') Zeff = 6.3669d0
if(orb .eq. '3p') Zeff = 5.4819d0
!http://www.knowledgedoor.com/2/elements_handbook/clementi-raimondi_effective_nuclear_charge_part_3.html#selenium
case(34) !'Se'
if(orb .eq. '1s') Zeff = 33.2622d0
if(orb .eq. '2s') Zeff = 24.8884d0
if(orb .eq. '2p') Zeff = 30.0652d0
if(orb .eq. '3s') Zeff = 19.4030d0
if(orb .eq. '3p') Zeff = 18.7050d0
if(orb .eq. '4s') Zeff = 9.7576d0
if(orb .eq. '3d') Zeff = 18.4770d0
if(orb .eq. '4p') Zeff = 8.2872d0
!http://www.knowledgedoor.com/2/elements_handbook/clementi-raimondi_effective_nuclear_charge_part_3.html#niobium
case(41) !'Nb'
if(orb .eq. '1s') Zeff = 40.1423d0
if(orb .eq. '2s') Zeff = 30.1252d0
if(orb .eq. '2p') Zeff = 36.9822d0
if(orb .eq. '3s') Zeff = 25.1720d0
if(orb .eq. '3p') Zeff = 24.6160d0
if(orb .eq. '4s') Zeff = 15.2830d0
if(orb .eq. '3d') Zeff = 26.2470d0
if(orb .eq. '4p') Zeff = 14.0840d0
if(orb .eq. '5s') Zeff = 5.9210d0
if(orb .eq. '4d') Zeff = 11.2380d0
!http://www.knowledgedoor.com/2/elements_handbook/clementi-raimondi_effective_nuclear_charge_part_2.html#molybdenum
case(42) !'Mo'
if(orb .eq. '1s') Zeff = 41.1256d0
if(orb .eq. '2s') Zeff = 30.8768d0
if(orb .eq. '2p') Zeff = 37.9718d0
if(orb .eq. '3s') Zeff = 25.9820d0
if(orb .eq. '3p') Zeff = 25.4740d0
if(orb .eq. '4s') Zeff = 16.0960d0
if(orb .eq. '3d') Zeff = 27.2280d0
if(orb .eq. '4p') Zeff = 14.9770d0
if(orb .eq. '5s') Zeff = 6.1060d0
if(orb .eq. '4d') Zeff = 11.3920d0
!http://www.knowledgedoor.com/2/elements_handbook/clementi-raimondi_effective_nuclear_charge_part_4.html#tungsten
case(74) !'W '
if(orb .eq. '1s') Zeff = 72.5657d0
if(orb .eq. '2s') Zeff = 54.6698d0
if(orb .eq. '2p') Zeff = 69.5742d0
if(orb .eq. '3s') Zeff = 51.8700d0
if(orb .eq. '3p') Zeff = 52.6176d0
if(orb .eq. '4s') Zeff = 40.5588d0
if(orb .eq. '3d') Zeff = 60.4524d0
if(orb .eq. '4p') Zeff = 39.5480d0
if(orb .eq. '5s') Zeff = 23.5420d0
if(orb .eq. '4d') Zeff = 37.1730d0
if(orb .eq. '5p') Zeff = 21.3260d0
if(orb .eq. '6s') Zeff = 9.8544d0
if(orb .eq. '4f') Zeff = 34.7110d0
if(orb .eq. '5d') Zeff = 16.7420d0
!http://www.knowledgedoor.com/2/elements_handbook/clementi-raimondi_effective_nuclear_charge.html#bismuth
case(83) !'Bi'
if(orb .eq. '1s') Zeff = 81.3982d0
if(orb .eq. '2s') Zeff = 61.1760d0
if(orb .eq. '2p') Zeff = 78.4670d0
if(orb .eq. '3s') Zeff = 58.8855d0
if(orb .eq. '3p') Zeff = 59.9322d0
if(orb .eq. '4s') Zeff = 47.7072d0
if(orb .eq. '3d') Zeff = 69.5415d0
if(orb .eq. '4p') Zeff = 46.8504d0
if(orb .eq. '5s') Zeff = 31.0290d0
if(orb .eq. '4d') Zeff = 45.2392d0
if(orb .eq. '5p') Zeff = 29.0210d0
if(orb .eq. '6s') Zeff = 15.2400d0
if(orb .eq. '4f') Zeff = 45.0692d0
if(orb .eq. '5d') Zeff = 24.2440d0
if(orb .eq. '6p') Zeff = 13.3400d0
endselect
return
endfunction
function atomic_number(spec) result (ispec)
implicit none
character*8 spec
character*2 ele
integer*4 ispec
integer*4 i, le, ls
ll:do i = 1, 112
ele = adjustl(trim(element(i)))
le = len_trim(ele)
ls = len_trim(spec)
if( spec(1:ls) .eq. ele(1:le) ) then
ispec = i
return
endif
enddo ll
return
endfunction
endmodule