165 lines
6.9 KiB
Plaintext
165 lines
6.9 KiB
Plaintext
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Date: 15/12/2020 01:08:41
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : furan
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Task server running : tcp://172.28.1.83:41279
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.028101 s ] [ CPU TIME: 0.033311 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031261 s ] [ CPU TIME: 0.033843 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017433 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043946 s ] [ CPU TIME: 0.035085 s ] <<<<< ..
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* mo_num 53
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017635 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.057191 s ] [ CPU TIME: 0.036131 s ] <<<<< ..
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Read mo_occ
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.205531 s ] [ CPU TIME: 7.408546 s ] <<<<< ..
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* Number of virtual MOs 0
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Virtual MOs:
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.232030 s ] [ CPU TIME: 9.205525 s ] <<<<< ..
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Read mo_coef
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* mo_label Canonical
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* Number of determinants 10481654
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* Dimension of the psi arrays 10481654
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* N_int 1
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Read psi_det
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* Number of unique beta determinants 970338
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* Number of unique alpha determinants 982000
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Read psi_coef 10481654 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 1.642048 GB ] [ VIRT MEM : 6.611076 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66.388321 s ] [ CPU TIME: 1388.545005 s ] <<<<< ..
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* Number of active MOs 48
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* Number of core MOs 5
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* Number of inactive MOs 0
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Core MOs:
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1 2 3 4 5
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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Core, Inactive and Active MOs:
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1 2 3 4 5 6
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53
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.. >>>>> [ RES MEM : 1.642147 GB ] [ VIRT MEM : 6.611076 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66.407135 s ] [ CPU TIME: 1389.878851 s ] <<<<< ..
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MOs are now **Natural**
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Eigenvalues
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-----------
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======== ================ ================
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MO Eigenvalue Cumulative
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======== ================ ================
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1 2.0000000000 2.0000000000
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2 2.0000000000 4.0000000000
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3 2.0000000000 6.0000000000
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4 2.0000000000 8.0000000000
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5 2.0000000000 10.0000000000
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6 1.9915369807 11.9915369807
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7 1.9887530164 13.9802899972
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8 1.9861057283 15.9663957255
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9 1.9834030984 17.9497988239
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10 1.9821746490 19.9319734729
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11 1.9819784855 21.9139519583
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12 1.9786516965 23.8926036548
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13 1.9774347935 25.8700384483
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14 1.9758355001 27.8458739484
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15 1.9750197646 29.8208937130
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16 1.9717971271 31.7926908401
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17 1.9452425628 33.7379334029
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18 1.9171585410 35.6550919440
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19 0.0832459252 35.7383378692
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20 0.0524312968 35.7907691660
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21 0.0236936793 35.8144628453
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22 0.0222513395 35.8367141848
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23 0.0167661833 35.8534803681
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24 0.0163121799 35.8697925480
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25 0.0140792631 35.8838718111
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26 0.0136983921 35.8975702032
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27 0.0135010782 35.9110712814
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28 0.0124794808 35.9235507622
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29 0.0107941342 35.9343448964
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30 0.0094954586 35.9438403550
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31 0.0089435136 35.9527838686
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32 0.0052929017 35.9580767703
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33 0.0047668196 35.9628435899
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34 0.0041722529 35.9670158428
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35 0.0038807810 35.9708966238
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36 0.0038739635 35.9747705874
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37 0.0035199336 35.9782905209
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38 0.0032878393 35.9815783602
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39 0.0025639989 35.9841423591
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40 0.0021653273 35.9863076865
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41 0.0021538165 35.9884615030
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42 0.0019697575 35.9904312604
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43 0.0019223144 35.9923535748
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44 0.0017124643 35.9940660391
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45 0.0012998635 35.9953659026
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46 0.0010679906 35.9964338933
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47 0.0008748179 35.9973087111
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48 0.0007982420 35.9981069531
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49 0.0005391501 35.9986461032
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50 0.0005292977 35.9991754009
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51 0.0002955328 35.9994709338
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52 0.0002893535 35.9997602872
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53 0.0002397128 36.0000000000
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======== ================ ================
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.. >>>>> [ RES MEM : 1.644325 GB ] [ VIRT MEM : 6.685276 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66.421185 s ] [ CPU TIME: 1390.874365 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.644325 GB ] [ VIRT MEM : 6.685276 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66.422218 s ] [ CPU TIME: 1390.947249 s ] <<<<< ..
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* Saved determinants 1
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Wall time: 0:01:11
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