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lines changed Original file line number Diff line number Diff line change 1+ # unit Ha
2+ Hubbard_U_dict = {
3+ "H" : {
4+ "1s" : 0.3910661456
5+ },
6+ "He" : {
7+ "1s" : 0.8606722787
8+ },
9+ "Li" : {
10+ "2s" : 0.167071405 ,
11+ "2p" : 0.0962206356
12+ },
13+ "Be" : {
14+ "2s" : 0.2983081406 ,
15+ "2p" : 0.1401820464
16+ },
17+ "B" : {
18+ "2s" : 0.3740305292 ,
19+ "2p" : 0.2885923035
20+ },
21+ "C" : {
22+ "2s" : 0.4456932381 ,
23+ "2p" : 0.3564814591
24+ },
25+ "N" : {
26+ "2s" : 0.5151575311 ,
27+ "2p" : 0.4235454675
28+ },
29+ "O" : {
30+ "2s" : 0.5830843799 ,
31+ "2p" : 0.4889023431
32+ },
33+ "F" : {
34+ "2s" : 0.6498694167 ,
35+ "2p" : 0.5528044169
36+ },
37+ "Ne" : {
38+ "2s" : 0.7157660401 ,
39+ "2p" : 0.6969850757
40+ },
41+ "Na" : {
42+ "3s" : 0.1629826113 ,
43+ "3p" : 0.0819827573
44+ },
45+ "Mg" : {
46+ "3s" : 0.2494543298 ,
47+ "3p" : 0.1564522924 ,
48+ "3d" : 0.1018241934
49+ },
50+ "Al" : {
51+ "3s" : 0.2936670528 ,
52+ "3p" : 0.2151044368 ,
53+ "3d" : 0.1072297959
54+ },
55+ "Si" : {
56+ "3s" : 0.3332172462 ,
57+ "3p" : 0.2553980381 ,
58+ "3d" : 0.1149360282
59+ },
60+ "P" : {
61+ "3s" : 0.3692321777 ,
62+ "3p" : 0.2890785532 ,
63+ "3d" : 0.0809570251
64+ },
65+ "S" : {
66+ "3s" : 0.4061093404 ,
67+ "3p" : 0.3260328776 ,
68+ "3d" : 0.0425054699
69+ },
70+ "Cl" : {
71+ "3s" : 0.443051614 ,
72+ "3p" : 0.3644851331 ,
73+ "3d" : 0.0418482143
74+ },
75+ "Ar" : {
76+ "3s" : 0.4794551739 ,
77+ "3p" : 0.4359044776 ,
78+ "3d" : 0.0413708609
79+ },
80+ "K" : {
81+ "3d" : 0.0553122715 ,
82+ "4s" : 0.1367521969 ,
83+ "4p" : 0.0805520099
84+ },
85+ "Ca" : {
86+ "3d" : 0.1529092016 ,
87+ "4s" : 0.1918952767 ,
88+ "4p" : 0.1121654901
89+ },
90+ "Sc" : {
91+ "3d" : 0.3174939125 ,
92+ "4s" : 0.2049529236 ,
93+ "4p" : 0.1253293641
94+ },
95+ "Ti" : {
96+ "3d" : 0.3439089796 ,
97+ "4s" : 0.2168362927 ,
98+ "4p" : 0.119985058
99+ },
100+ "V" : {
101+ "3d" : 0.3697134073 ,
102+ "4s" : 0.2282533366 ,
103+ "4p" : 0.1161982292
104+ },
105+ "Cr" : {
106+ "3d" : 0.3246607653 ,
107+ "4s" : 0.2077727852 ,
108+ "4p" : 0.143930314
109+ },
110+ "Mn" : {
111+ "3d" : 0.4160794405 ,
112+ "4s" : 0.249248055 ,
113+ "4p" : 0.1122955227
114+ },
115+ "Fe" : {
116+ "3d" : 0.4370317301 ,
117+ "4s" : 0.2590218846 ,
118+ "4p" : 0.1099776347
119+ },
120+ "Co" : {
121+ "3d" : 0.456941254 ,
122+ "4s" : 0.2684425228 ,
123+ "4p" : 0.1073006196
124+ },
125+ "Ni" : {
126+ "3d" : 0.476029357 ,
127+ "4s" : 0.277565561 ,
128+ "4p" : 0.1043791756
129+ },
130+ "Cu" : {
131+ "3d" : 0.5095012987 ,
132+ "4s" : 0.2403269013 ,
133+ "4p" : 0.0799802838
134+ },
135+ "Zn" : {
136+ "3d" : 0.5956153807 ,
137+ "4s" : 0.2951438824 ,
138+ "4p" : 0.0981767904
139+ },
140+ "Ga" : {
141+ "4s" : 0.3125241603 ,
142+ "4p" : 0.2005300692 ,
143+ "4d" : 0.044906403
144+ },
145+ "Ge" : {
146+ "4s" : 0.335549648 ,
147+ "4p" : 0.2366906267 ,
148+ "4d" : 0.0446110456
149+ },
150+ "As" : {
151+ "4s" : 0.3596040873 ,
152+ "4p" : 0.2688053369 ,
153+ "4d" : 0.0438813832
154+ },
155+ "Se" : {
156+ "4s" : 0.3837096207 ,
157+ "4p" : 0.2982182622 ,
158+ "4d" : 0.0431766723
159+ },
160+ "Br" : {
161+ "4s" : 0.4076140433 ,
162+ "4p" : 0.3258135687 ,
163+ "4d" : 0.0425795059
164+ },
165+ "Kr" : {
166+ "4s" : 0.4312597903 ,
167+ "4p" : 0.3789640037 ,
168+ "4d" : 0.0420991136
169+ },
170+ "Rb" : {
171+ "4d" : 0.0599684826 ,
172+ "5s" : 0.1317895613 ,
173+ "5p" : 0.0772673586
174+ },
175+ "Sr" : {
176+ "5s" : 0.1778408964 ,
177+ "5p" : 0.102190559 ,
178+ "4d" : 0.1218241635
179+ },
180+ "Y" : {
181+ "4d" : 0.2349257693 ,
182+ "5s" : 0.1902524735 ,
183+ "5p" : 0.1119206499
184+ },
185+ "Zr" : {
186+ "4d" : 0.2648107541 ,
187+ "5s" : 0.2027397343 ,
188+ "5p" : 0.1136972097
189+ },
190+ "Nb" : {
191+ "4d" : 0.291020093 ,
192+ "5s" : 0.214098993 ,
193+ "5p" : 0.1149226607
194+ },
195+ "Mo" : {
196+ "4d" : 0.3142042678 ,
197+ "5s" : 0.2243712699 ,
198+ "5p" : 0.1147064941
199+ },
200+ "Tc" : {
201+ "4d" : 0.3353482909 ,
202+ "5s" : 0.2337324458 ,
203+ "5p" : 0.1135880266
204+ },
205+ "Ru" : {
206+ "4d" : 0.3244246092 ,
207+ "5s" : 0.2104793109 ,
208+ "5p" : 0.0909510369
209+ },
210+ "Rh" : {
211+ "4d" : 0.3447075969 ,
212+ "5s" : 0.2172152978 ,
213+ "5p" : 0.0877955032
214+ },
215+ "Pd" : {
216+ "4d" : 0.3895524524 ,
217+ "5s" : 0.176202705 ,
218+ "5p" : 0.0662553817
219+ },
220+ "Ag" : {
221+ "4d" : 0.4346190778 ,
222+ "5s" : 0.2289222688 ,
223+ "5p" : 0.0821261911
224+ },
225+ "Cd" : {
226+ "4d" : 0.4727331083 ,
227+ "5s" : 0.2722418657 ,
228+ "5p" : 0.102798833
229+ },
230+ "In" : {
231+ "5s" : 0.2837459748 ,
232+ "5p" : 0.1866881675 ,
233+ "5d" : 0.0460265258
234+ },
235+ "Sn" : {
236+ "5s" : 0.3002909116 ,
237+ "5p" : 0.2148380946 ,
238+ "5d" : 0.0463207594
239+ },
240+ "Sb" : {
241+ "5s" : 0.3178104001 ,
242+ "5p" : 0.2395789841 ,
243+ "5d" : 0.0458347102
244+ },
245+ "Te" : {
246+ "5s" : 0.3354033891 ,
247+ "5p" : 0.2619817273 ,
248+ "5d" : 0.0451322146
249+ },
250+ "I" : {
251+ "5s" : 0.3528350093 ,
252+ "5p" : 0.2827878363 ,
253+ "5d" : 0.0444222828
254+ },
255+ "Xe" : {
256+ "5s" : 0.3700472439 ,
257+ "5p" : 0.3227378668 ,
258+ "5d" : 0.0437845857
259+ },
260+ "Cs" : {
261+ "5d" : 0.0762159678 ,
262+ "6s" : 0.1226515157 ,
263+ "6p" : 0.0747995512
264+ },
265+ "Ba" : {
266+ "6s" : 0.160637835 ,
267+ "6p" : 0.0963226003 ,
268+ "5d" : 0.1469536546
269+ },
270+ "La" : {
271+ "5d" : 0.2183047262 ,
272+ "6s" : 0.1718991647 ,
273+ "6p" : 0.1031917406
274+ },
275+ "Hf" : {
276+ "5d" : 0.2442402441 ,
277+ "6s" : 0.2160567903 ,
278+ "6p" : 0.1155660794
279+ },
280+ "Ta" : {
281+ "5d" : 0.268278369 ,
282+ "6s" : 0.2272629411 ,
283+ "6p" : 0.1132095769
284+ },
285+ "W" : {
286+ "5d" : 0.2903783045 ,
287+ "6s" : 0.2378901498 ,
288+ "6p" : 0.1124558689
289+ },
290+ "Re" : {
291+ "5d" : 0.3101119395 ,
292+ "6s" : 0.2478184354 ,
293+ "6p" : 0.1105418818
294+ },
295+ "Os" : {
296+ "5d" : 0.3281348833 ,
297+ "6s" : 0.2571302219 ,
298+ "6p" : 0.1080041383
299+ },
300+ "Ir" : {
301+ "5d" : 0.3449179703 ,
302+ "6s" : 0.2659360336 ,
303+ "6p" : 0.1050765016
304+ },
305+ "Pt" : {
306+ "5d" : 0.3405295638 ,
307+ "6s" : 0.2463928419 ,
308+ "6p" : 0.0870143984
309+ },
310+ "Au" : {
311+ "5d" : 0.3974207159 ,
312+ "6s" : 0.2539305754 ,
313+ "6p" : 0.0836248909
314+ },
315+ "Hg" : {
316+ "6s" : 0.2901330468 ,
317+ "6p" : 0.0957925812
318+ },
319+ "Tl" : {
320+ "6s" : 0.2952516265 ,
321+ "6p" : 0.1822716786
322+ },
323+ "Pb" : {
324+ "6s" : 0.3070338583 ,
325+ "6p" : 0.2074563369
326+ },
327+ "Bi" : {
328+ "6s" : 0.3206488043 ,
329+ "6p" : 0.2294300843
330+ },
331+ "Po" : {
332+ "6s" : 0.3347457186 ,
333+ "6p" : 0.2491136662
334+ },
335+ "At" : {
336+ "6s" : 0.3489272298 ,
337+ "6p" : 0.2671645091
338+ },
339+ "Rn" : {
340+ "6s" : 0.3630284492 ,
341+ "6p" : 0.3027789669 ,
342+ "6d" : 0.0445084655
343+ }
344+ }
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