update t2 olympe
This commit is contained in:
2487
parent
2ca637dfc5
commit
ce030db9b3
@ -4350,3 +4350,228 @@ Iter Energy S^2 Residual
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7 -217.4173118941 0.003264 0.294E-08
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8 -217.4173119155 0.003264 0.102E-08
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9 -217.4173119231 0.003264 0.414E-09
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10 -217.4173119262 0.003264 0.169E-09
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11 -217.4173119274 0.003264 0.673E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 67.879211 GB ] [ VIRT MEM : 84.512684 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 233086.397569 s ] [ CPU TIME: ************** s ] <<<<< ..
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.. >>>>> [ RES MEM : 25.178658 GB ] [ VIRT MEM : 36.200653 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 233090.634623 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Energy of state 1 -217.4173119274494
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* S^2 of state 1 0.3263588373208825E-02
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* Saved determinants 41833507
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--------------------------------------------------------------------------------
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 23.443043 GB ] [ VIRT MEM : 28.219784 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 233551.672890 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of generators 41656018
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.. >>>>> [ RES MEM : 23.443043 GB ] [ VIRT MEM : 28.219784 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 233551.763394 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of selectors 41656018
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* Number of comb teeth 100
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* pt2_n_tasks_max 870
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* PT2 Energy denominator -217.4173119274494
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.. >>>>> [ RES MEM : 30.671066 GB ] [ VIRT MEM : 35.457417 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 233584.703959 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of generators 41656018
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.. >>>>> [ RES MEM : 30.671066 GB ] [ VIRT MEM : 35.457417 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 233584.790267 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of selectors 41656018
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* Number of comb teeth 100
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* pt2_n_tasks_max 870
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* Number of tasks 42476564
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* Number of fragmented tasks 11464
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* Number of threads for PT2 72
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* Memory (Gb) 45.20599612168968
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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3 -217.4853677195 0.190E-02 0.6199641937 0.0078838122 3112.8668
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4 -217.4857937358 0.136E-02 0.6255605610 0.0079273664 3917.4754
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5 -217.4857142827 0.965E-03 0.6257625479 0.0079157589 4816.8483
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6 -217.4857151595 0.777E-03 0.6256725196 0.0079189905 5619.1574
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7 -217.4856149736 0.659E-03 0.6254676511 0.0079010186 6447.8476
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8 -217.4853215097 0.674E-03 0.6231730188 0.0078671977 7216.2379
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9 -217.4853424356 0.592E-03 0.6227642412 0.0078783833 7946.2287
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10 -217.4855940989 0.616E-03 0.6256126525 0.0079008158 8322.0344
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11 -217.4856544044 0.559E-03 0.6266220966 0.0079055986 8439.0258
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12 -217.4857253608 0.515E-03 0.6270309359 0.0079141060 9086.5732
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13 -217.4855402436 0.467E-03 0.6252914247 0.0078959279 9277.8165
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14 -217.4856695794 0.452E-03 0.6259554818 0.0079138427 9912.5005
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15 -217.4857545984 0.429E-03 0.6264597257 0.0079262202 10473.1468
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16 -217.4857352832 0.401E-03 0.6259721834 0.0079278076 10554.5837
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17 -217.4858998754 0.412E-03 0.6272506409 0.0079477265 10677.8507
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18 -217.4860038247 0.386E-03 0.6279569904 0.0079629746 11162.4349
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19 -217.4859594149 0.368E-03 0.6277111598 0.0079567004 11916.1570
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20 -217.4860073535 0.352E-03 0.6277802630 0.0079664461 12638.4535
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21 -217.4860263942 0.337E-03 0.6280530368 0.0079674826 12851.8051
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22 -217.4859950596 0.323E-03 0.6278783110 0.0079622949 12871.0417
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23 -217.4859920018 0.308E-03 0.6276646625 0.0079643553 13308.8848
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24 -217.4860311730 0.293E-03 0.6276517040 0.0079735625 13326.4013
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25 -217.4860385852 0.281E-03 0.6279123613 0.0079725625 13520.5458
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26 -217.4860619847 0.270E-03 0.6282559865 0.0079738510 13766.9926
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27 -217.4860797327 0.261E-03 0.6280261470 0.0079797634 14264.4677
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28 -217.4861230650 0.255E-03 0.6282079006 0.0079854096 14893.4933
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29 -217.4861172806 0.250E-03 0.6285179596 0.0079800810 15458.3672
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30 -217.4861645634 0.247E-03 0.6288451800 0.0079854745 15980.5263
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31 -217.4861596355 0.238E-03 0.6291639882 0.0079812387 16117.9330
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32 -217.4862116026 0.237E-03 0.6294913198 0.0079881911 16668.0734
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33 -217.4861727079 0.221E-03 0.6289246789 0.0079861503 17186.6894
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34 -217.4861918328 0.215E-03 0.6289820809 0.0079906505 17500.3978
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35 -217.4861963005 0.206E-03 0.6288421266 0.0079928570 17698.9660
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36 -217.4861548460 0.205E-03 0.6282982365 0.0079893099 17861.7051
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37 -217.4861222017 0.197E-03 0.6278326709 0.0079877337 18156.3658
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38 -217.4861148790 0.192E-03 0.6276550067 0.0079880273 18274.8281
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39 -217.4860840693 0.190E-03 0.6272629112 0.0079853815 18548.6954
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41 -217.4860961099 0.178E-03 0.6275603745 0.0079851179 18907.6068
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42 -217.4860713068 0.176E-03 0.6272703663 0.0079829703 19396.8258
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43 -217.4860701695 0.171E-03 0.6271709526 0.0079842717 19896.7045
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44 -217.4860749680 0.166E-03 0.6271927971 0.0079851348 20134.6820
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45 -217.4860846271 0.163E-03 0.6271650428 0.0079876160 20293.5771
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46 -217.4860815853 0.164E-03 0.6272235998 0.0079865076 20329.9210
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47 -217.4860275422 0.169E-03 0.6266902223 0.0079810071 20655.7678
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48 -217.4860243537 0.165E-03 0.6266710475 0.0079802356 20851.3353
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49 -217.4860612129 0.160E-03 0.6270204113 0.0079842445 21077.6269
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51 -217.4860360789 0.153E-03 0.6265309226 0.0079843167 21261.7714
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52 -217.4860221672 0.150E-03 0.6264827709 0.0079825357 21410.8838
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53 -217.4859745181 0.155E-03 0.6258940106 0.0079789101 21609.3920
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54 -217.4859712751 0.152E-03 0.6258871404 0.0079785157 21627.6486
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55 -217.4859784029 0.149E-03 0.6259548560 0.0079793434 21803.9127
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56 -217.4859419461 0.151E-03 0.6255707314 0.0079756663 22000.2279
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58 -217.4859230561 0.145E-03 0.6253199274 0.0079743981 22128.0450
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59 -217.4859113769 0.143E-03 0.6250867909 0.0079742842 22229.7618
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60 -217.4859206177 0.141E-03 0.6250968861 0.0079758297 22390.6734
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62 -217.4859413879 0.140E-03 0.6254401179 0.0079770151 22765.9383
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64 -217.4860130540 0.150E-03 0.6261362522 0.0079846985 22947.0083
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65 -217.4859823334 0.151E-03 0.6258379992 0.0079814648 22978.7929
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67 -217.4860086565 0.148E-03 0.6261941342 0.0079830535 23252.7413
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68 -217.4859872762 0.141E-03 0.6261385027 0.0079786842 23263.3748
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69 -217.4860051823 0.140E-03 0.6263526453 0.0079801390 23341.3858
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70 -217.4860064260 0.138E-03 0.6262895771 0.0079806480 23454.1088
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71 -217.4859978852 0.137E-03 0.6263235859 0.0079789906 23623.1433
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72 -217.4860104015 0.135E-03 0.6265107669 0.0079794393 23734.0249
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73 -217.4860176036 0.134E-03 0.6264982167 0.0079806447 23769.0858
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========== ================= =========== =============== =============== =================
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 31.089817 GB ] [ VIRT MEM : 36.379189 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 257512.893219 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of generators 41656018
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.. >>>>> [ RES MEM : 31.089817 GB ] [ VIRT MEM : 36.379189 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 257512.979578 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of selectors 41656018
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* Number of comb teeth 100
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* pt2_n_tasks_max 870
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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* Correlation ratio 0.8995334189716244
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Summary at N_det = 41833507
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-----------------------------------
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# ============ =============================
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State 1
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# ============ =============================
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# E -217.41731193
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# PT2 -0.06870568 0.00013352
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# rPT2 -0.06816170 0.00013246
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#
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# E+PT2 -217.48601760 0.00013352
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# E+rPT2 -217.48547363 0.00013246
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# ============ =============================
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N_det = 41833507
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N_states = 1
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* State 1
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< S^2 > = 3.263588373208825E-003
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E = -217.417311927449
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Variance = 0.626498216653461
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PT norm = 8.933445389600192E-002
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PT2 = -6.870567618562975E-002
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rPT2 = -6.816170186411555E-002
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E+PT2 = -217.486017603635 +/- 1.335168201144385E-004
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E+rPT2 = -217.485473629314 +/- 1.324597062678874E-004
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-----
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Energy components
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=================
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State 1
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---------
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Vnn = 385.277019406018
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Ven = -1315.56057531265
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Vee = 439.444093821300
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Vecp = 0.000000000000000E+000
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T = 273.422150157887
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Extrapolated energies
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------------------------
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State 1
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=========== ===================
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minimum PT2 Extrapolated energy
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=========== ===================
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-0.0705 -217.47903206
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-0.0718 -217.48482525
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-0.0729 -217.48458358
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-0.0738 -217.48428220
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-0.0750 -217.48242926
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-0.0762 -217.48332595
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-0.0786 -217.48490434
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=========== ===================
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* Number of unique beta determinants 6068482
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* Number of unique alpha determinants 6141416
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.. >>>>> [ RES MEM : 46.204697 GB ] [ VIRT MEM : 61.476562 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 307197.609280 s ] [ CPU TIME: ************** s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 83171337
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* Number of threads for diagonalization 72
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* Memory(Gb) 122.2481629587710
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -217.4165381630 0.003590 0.636E-03
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2 -217.4205580256 0.003842 0.571E-04
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3 -217.4207438425 0.003906 0.103E-04
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4 -217.4207737816 0.003917 0.127E-05
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5 -217.4207787948 0.003912 0.184E-06
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6 -217.4207798851 0.003908 0.461E-07
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7 -217.4207801708 0.003907 0.154E-07
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8 -217.4207802631 0.003906 0.531E-08
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9 -217.4207802964 0.003907 0.180E-08
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File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -4018,3 +4018,125 @@ Iter Energy S^2 Residual
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89 -229.5932737492 0.344E-03 1.0723408636 0.0202533844 57863.6245
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91 -229.5932937164 0.337E-03 1.0723997899 0.0202572053 58401.4889
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92 -229.5933275137 0.335E-03 1.0725988471 0.0202622625 59550.8759
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94 -229.5932895963 0.329E-03 1.0717614467 0.0202627483 60592.6484
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97 -229.5932543155 0.320E-03 1.0718276440 0.0202573025 62587.6969
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104 -229.5930974387 0.304E-03 1.0701064023 0.0202441570 64162.5389
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105 -229.5930624264 0.303E-03 1.0696836286 0.0202414126 64557.2191
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109 -229.5929911112 0.295E-03 1.0688737807 0.0202331719 64848.9272
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110 -229.5930015554 0.292E-03 1.0688095471 0.0202364751 65603.0269
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111 -229.5930574564 0.295E-03 1.0694200502 0.0202428055 65868.3633
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112 -229.5930889602 0.294E-03 1.0695838234 0.0202471578 66053.0479
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113 -229.5931001754 0.292E-03 1.0697781424 0.0202466421 68121.0142
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116 -229.5932131172 0.294E-03 1.0709311550 0.0202600762 68304.5601
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118 -229.5931165916 0.297E-03 1.0699880192 0.0202472013 68343.3189
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119 -229.5930881971 0.296E-03 1.0694929140 0.0202461471 68641.1378
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120 -229.5931123087 0.287E-03 1.0699371651 0.0202428183 69276.1715
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121 -229.5931099457 0.285E-03 1.0699824386 0.0202409578 69359.0295
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122 -229.5930172246 0.297E-03 1.0691103838 0.0202285153 71194.5244
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123 -229.5931324959 0.317E-03 1.0703331612 0.0202410801 72807.1707
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128 -229.5931714881 0.311E-03 1.0710402816 0.0202449912 73229.7515
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129 -229.5932061182 0.311E-03 1.0714690147 0.0202466378 73435.0964
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130 -229.5931883496 0.309E-03 1.0711911884 0.0202445849 73589.2588
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131 -229.5932040221 0.307E-03 1.0712044389 0.0202475357 74160.5929
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132 -229.5931936221 0.305E-03 1.0711364955 0.0202459136 74215.7865
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133 -229.5931862724 0.303E-03 1.0709808179 0.0202460811 74442.4799
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134 -229.5931482062 0.303E-03 1.0704543318 0.0202430361 74998.6902
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135 -229.5931248430 0.301E-03 1.0703481852 0.0202386779 75191.2029
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136 -229.5931644007 0.302E-03 1.0706194330 0.0202450850 75808.4738
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137 -229.5931401817 0.300E-03 1.0702364077 0.0202440874 76316.6385
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138 -229.5932089606 0.302E-03 1.0710654783 0.0202511508 77304.9392
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141 -229.5931825412 0.296E-03 1.0708327084 0.0202494728 77780.0351
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142 -229.5931992059 0.294E-03 1.0708084628 0.0202538914 78194.0608
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143 -229.5931841614 0.293E-03 1.0705573815 0.0202539811 79237.5683
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145 -229.5931640136 0.289E-03 1.0702751475 0.0202512933 79254.0473
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146 -229.5931739727 0.288E-03 1.0705762962 0.0202504750 79714.4618
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147 -229.5931462074 0.287E-03 1.0702481090 0.0202472199 80142.3050
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148 -229.5931716526 0.286E-03 1.0704851787 0.0202498872 80637.5013
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149 -229.5931739785 0.284E-03 1.0705459320 0.0202492323 81190.4288
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151 -229.5931597274 0.281E-03 1.0703870609 0.0202472561 83121.2068
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154 -229.5931090938 0.277E-03 1.0697289010 0.0202445576 83390.8408
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155 -229.5930988231 0.275E-03 1.0695045039 0.0202453331 84030.8974
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156 -229.5930808189 0.271E-03 1.0693595424 0.0202440996 84356.1901
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157 -229.5930886523 0.269E-03 1.0693447066 0.0202459658 84662.0666
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========== ================= =========== =============== =============== =================
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ RES MEM : 23.536201 GB ] [ VIRT MEM : 27.610054 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 281339.682630 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of generators 10485644
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.. >>>>> [ RES MEM : 23.536201 GB ] [ VIRT MEM : 27.610054 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 281339.705640 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Number of selectors 10485644
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* Number of comb teeth 100
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* pt2_n_tasks_max 638
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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Summary at N_det = 10485760
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-----------------------------------
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# ============ =============================
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State 1
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# ============ =============================
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# E -229.45768991
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# PT2 -0.13539874 0.00026900
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# rPT2 -0.13271186 0.00026366
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#
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# E+PT2 -229.59308865 0.00026900
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# E+rPT2 -229.59040177 0.00026366
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# ============ =============================
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N_det = 10485760
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N_states = 1
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||||
* State 1
|
||||
< S^2 > = 3.885695262140281E-003
|
||||
E = -229.457689910376
|
||||
Variance = 1.06934470661111
|
||||
PT norm = 0.142288319185474
|
||||
PT2 = -0.135398741913064
|
||||
rPT2 = -0.132711862094937
|
||||
E+PT2 = -229.593088652289 +/- 2.690014497441929E-004
|
||||
E+rPT2 = -229.590401772471 +/- 2.636633309688461E-004
|
||||
|
||||
-----
|
||||
Energy components
|
||||
=================
|
||||
|
||||
State 1
|
||||
---------
|
||||
|
||||
Vnn = 161.108229778789
|
||||
Ven = -858.365817979737
|
||||
Vee = 238.637505330097
|
||||
Vecp = 0.000000000000000E+000
|
||||
T = 229.162392960475
|
||||
|
||||
|
||||
|
||||
Extrapolated energies
|
||||
------------------------
|
||||
|
||||
|
||||
State 1
|
||||
|
||||
=========== ===================
|
||||
minimum PT2 Extrapolated energy
|
||||
=========== ===================
|
||||
-0.1358 -229.59952563
|
||||
-0.1384 -229.63518667
|
||||
-0.1430 -229.63894032
|
||||
-0.1658 -229.61615717
|
||||
-0.2102 -229.61275472
|
||||
-0.2699 -229.61273101
|
||||
-0.3355 -229.61436759
|
||||
=========== ===================
|
||||
|
||||
Wall time: 78:10:38
|
||||
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
Loading…
Reference in New Issue
Block a user