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quantum_package
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Added more atoms in pseudo

This commit is contained in:
Anthony Scemama 2016-04-04 11:48:13 +02:00
parent a871bc451b
commit 809cf9b045
2 changed files with 282 additions and 0 deletions
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141
data/pseudo/tn_df
View File

@ -642,3 +642,144 @@ Kr GEN 28 2
43280.45283221 2 3.10363880
-3468.93856436 2 3.63224008
Al GEN 10 2
6
3.00000000 1 0.91821413
-12.79791788 2 1.10715442
7.32796626 2 2.03989390
-52053.92058080 2 2.04204466
52054.92058080 2 2.04199047
2.75464240 3 0.94029840
6
-42.72903905 2 1.99445589
47.15203530 2 1.12469986
3231.39534748 2 1.72843552
-398.06113457 2 1.37872018
6652.21368423 2 1.92811339
-9484.54780105 2 1.87995009
6
830.07508675 2 1.87943518
-827.97758021 2 1.42508183
-1235.04705829 2 1.80941062
-21.40768628 2 0.95469299
154.21154335 2 1.20079877
1103.24388863 2 1.53169350
Si GEN 10 2
6
4.00000000 1 1.22418085
40.72596063 2 2.05337336
-48.11509746 2 1.71412850
-37.28006653 2 2.41395005
38.28006653 2 2.32084434
4.89672339 3 1.35299631
6
-7.68509694 2 1.13070385
13.98411213 2 1.16859753
-116498.38332824 2 2.36994226
-9121.48068622 2 2.16734100
31941.11999828 2 2.44879942
93679.74429067 2 2.32322104
6
41248.64599856 2 1.86811003
-41245.51022334 2 2.10179754
-60.37864776 2 1.33467919
4180.55486914 2 2.29835912
-142125.41164262 2 1.93345601
138006.23630568 2 1.99192523
P GEN 10 2
6
5.00000000 1 3.71332384
-13724.87406260 2 3.31759335
13714.20593187 2 3.65850189
-19470.81568886 2 3.61426447
19471.81568886 2 3.37579099
18.56661922 3 2.21831587
6
-1411.99322697 2 3.20289077
1421.31824558 2 2.14807352
576236.74902855 2 2.65372234
-397754.23263905 2 2.69778221
-194403.08693812 2 2.58386669
15921.57087605 2 2.99361065
6
64.03084909 2 2.59482433
-58.63734715 2 3.43313766
365.80442210 2 2.95557705
-12.13895471 2 1.75387879
158.27628825 2 3.69699906
-510.94109430 2 3.15077203
S GEN 10 2
6
6.00000000 1 2.51977085
-84.83332404 2 3.22007986
70.54487302 2 4.71655238
3581.56671658 2 4.39998291
-3580.56671658 2 4.41784559
15.11862509 3 2.54586294
6
-231.72652822 2 4.61819246
244.26248418 2 2.30938314
-920.53494189 2 2.65072450
2410.83323256 2 3.31119070
-2429.46016726 2 3.80226712
940.16251250 2 4.46824294
6
957.88712772 2 4.48874898
-950.12559451 2 3.37845034
6481.05990210 2 3.83307173
-157.23448173 2 1.92699416
186.18956071 2 1.98946862
-6509.01396292 2 3.99439281
Cl GEN 10 2
6
7.00000000 1 6.06473582
-454.17116717 2 5.57110302
436.13184861 2 5.26917938
-712.97599461 2 4.62455647
713.97599461 2 4.94326867
42.45315074 3 3.47635853
6
3561.38023524 2 4.48278574
-3545.84042135 2 3.43372818
-348465.51723117 2 3.74855830
12627.08188052 2 3.20650110
404246.19776785 2 3.70673786
-68406.76197098 2 3.45681590
6
19.30024745 2 3.79400952
-9.26766424 2 3.06020678
508.81151546 2 4.47438492
-7.59455659 2 2.43219723
-757.15587217 2 4.97983429
256.93953188 2 5.71145786
Ar GEN 10 2
6
8.00000000 1 3.61306766
326.13269394 2 4.01911273
-346.66642426 2 5.31624938
-7083.13498801 2 4.62848435
7084.13498801 2 4.70295676
28.90454131 3 3.84612203
6
323.59441180 2 3.28236424
-306.35028843 2 3.72212609
-6283.46399338 2 4.23452843
435312.63926384 2 4.90386840
20087.00527001 2 5.30220051
-449115.17955704 2 4.93088566
6
-2470.88386165 2 5.66191962
2481.68427537 2 4.62960722
48097.69821672 2 2.45115265
-48060.46858390 2 2.45082141
-1386.79918148 2 4.23753203
1350.57102634 2 6.12344921

141
data/pseudo/tn_hf
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@ -642,3 +642,144 @@ Kr GEN 28 2
-27094.88743738 2 3.99199621
7239.94695795 2 5.23539786
Al GEN 10 2
6
3.00000000 1 0.90167530
-12.07740634 2 1.08338853
6.60507677 2 2.07851308
-13877404.00590185 2 2.08053590
13877405.00590186 2 2.08053570
2.70502591 3 0.92748596
6
-41.26842670 2 2.04866185
45.70193781 2 1.11866688
2946.69575922 2 1.71721106
-376.01922297 2 1.36753958
4331.41613799 2 1.93292012
-6901.09265568 2 1.86705782
6
504.79904464 2 1.88548919
-502.69536383 2 1.42616967
-769.46860271 2 1.80548694
-17.66088618 2 0.95520911
101.43853505 2 1.20112583
686.69150206 2 1.52824179
Si GEN 10 2
6
4.00000000 1 2.54461774
-2902.58084906 2 2.24978528
2895.18838752 2 2.53789008
7161.72254279 2 2.34887222
-7160.72254279 2 2.46336277
10.17847098 3 1.52421025
6
4.24352962 2 1.08064949
2.05989979 2 1.33341749
88608.14855737 2 2.39993059
-849.93508619 2 1.92845396
-1434647.87047626 2 2.35634772
1346890.65714548 2 2.35320332
6
-15264.86061936 2 1.82998100
15267.99758945 2 1.91566514
-0.49522434 2 1.35066217
2807.17037795 2 2.16756956
6912.45723497 2 1.79762600
-9718.13169060 2 2.03990309
P GEN 10 2
6
5.00000000 1 2.20104239
-14571.76154266 2 3.30954781
14561.08785293 2 3.65491917
-21023.88213100 2 3.60582863
21024.88213100 2 3.36814532
11.00521195 3 2.06883762
6
-214.99423753 2 3.00175595
224.31212541 2 1.90508764
-1320.42895216 2 2.23252373
2262.27394007 2 2.56842585
-5217.11058123 2 3.22957222
4276.26614237 2 3.32169865
6
-4655.41288683 2 1.51251059
4660.80718311 2 1.51289861
-994.25816078 2 3.31761981
-19.30793578 2 2.04639527
311.57919748 2 3.70626860
702.98798215 2 3.09154453
S GEN 10 2
6
6.00000000 1 3.76431332
518.21506704 2 2.91975646
-532.35656437 2 2.26777538
14394.84387811 2 2.49556645
-14393.84387811 2 2.51698479
22.58587994 3 2.71241239
6
-104.19902150 2 4.55895180
116.57081427 2 2.10503756
-994.81335242 2 2.63814508
2203.13414043 2 3.11140569
-1617.61176296 2 3.62963239
410.29160018 2 4.55921172
6
723.09548214 2 4.48128068
-715.46568241 2 3.35956681
9063.41201304 2 3.83857196
-16.38228027 2 1.92699416
44.06704522 2 2.30670170
-9090.09577098 2 3.92706305
Cl GEN 10 2
6
7.00000000 1 4.77392870
719885.76609499 2 4.74019033
-719903.82223984 2 4.74189768
-37102.89380181 2 4.67979490
37103.89380181 2 4.71510215
33.41750090 3 3.29732864
6
959.05010082 2 5.01134618
-943.54843009 2 3.64529189
-6456.16063099 2 4.20510279
637.70704529 2 2.74283267
-1479.66774202 2 3.00605599
7299.12201388 2 3.90198120
6
-121.63220275 2 3.86324469
131.70125226 2 3.08695111
5447.27282828 2 5.92092153
-52.94814165 2 2.63467524
559.83762330 2 5.08437179
-5953.16139883 2 5.86183616
Ar GEN 10 2
6
8.00000000 1 5.17746158
-76.72264736 2 5.90884243
56.16280755 2 3.53735685
-660.63282107 2 4.53072721
661.63282107 2 4.90879705
41.41969264 3 3.95156133
6
496.48392385 2 3.21092458
-479.29969508 2 3.39224537
-12086.26924659 2 4.28061928
37151.97923364 2 4.62803105
496310.90908097 2 5.10487541
-521375.61810527 2 5.08995306
6
-1901.02320099 2 5.53714820
1911.87432982 2 4.52372637
-127.53875733 2 2.45115265
198.78501467 2 2.62001527
-976.26297293 2 3.97593759
906.01814260 2 6.12659776