Date: 16/11/2020 06:26:07 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : thiophene Task server running : tcp://172.28.1.51:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.008995 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042697 s ] [ CPU TIME: 0.023381 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.044587 s ] [ CPU TIME: 0.024028 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055498 s ] [ CPU TIME: 0.025001 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009193 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056138 s ] [ CPU TIME: 0.025429 s ] <<<<< .. * mo_num 94 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011036 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.149439 s ] [ CPU TIME: 2.027219 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011036 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.184728 s ] [ CPU TIME: 4.386439 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 10485760 * Dimension of the psi arrays 10485760 * N_int 2 Read psi_det * Number of unique beta determinants 1064226 * Number of unique alpha determinants 1083688 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.211163 GB ] [ VIRT MEM : 7.142662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.761568 s ] [ CPU TIME: 3257.705030 s ] <<<<< .. * Number of active MOs 85 * Number of core MOs 9 * Number of inactive MOs 0 Core MOs: 1 2 3 4 5 6 7 8 9 Active MOs: 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 Core, Inactive and Active MOs: 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 .. >>>>> [ RES MEM : 2.211311 GB ] [ VIRT MEM : 7.142662 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.770210 s ] [ CPU TIME: 3258.318641 s ] <<<<< .. MOs are now **Natural** Eigenvalues ----------- ======== ================ ================ MO Eigenvalue Cumulative ======== ================ ================ 1 2.0000000000 2.0000000000 2 2.0000000000 4.0000000000 3 2.0000000000 6.0000000000 4 2.0000000000 8.0000000000 5 2.0000000000 10.0000000000 6 2.0000000000 12.0000000000 7 2.0000000000 14.0000000000 8 2.0000000000 16.0000000000 9 2.0000000000 18.0000000000 10 1.9878949093 19.9878949093 11 1.9846049207 21.9724998300 12 1.9838589204 23.9563587504 13 1.9789432259 25.9353019763 14 1.9786140523 27.9139160286 15 1.9775330333 29.8914490619 16 1.9741044578 31.8655535197 17 1.9720105118 33.8375640315 18 1.9719929067 35.8095569381 19 1.9683359864 37.7778929245 20 1.9682164970 39.7461094216 21 1.9523122232 41.6984216448 22 1.9256533473 43.6240749920 23 0.0679608263 43.6920358183 24 0.0361657936 43.7282016119 25 0.0232961150 43.7514977269 26 0.0195290849 43.7710268118 27 0.0155428397 43.7865696516 28 0.0150212426 43.8015908941 29 0.0136459008 43.8152367949 30 0.0123916141 43.8276284090 31 0.0117379810 43.8393663900 32 0.0111440202 43.8505104102 33 0.0099056571 43.8604160673 34 0.0087982758 43.8692143431 35 0.0087160981 43.8779304412 36 0.0085628401 43.8864932813 37 0.0077066118 43.8941998931 38 0.0061201035 43.9003199966 39 0.0058738470 43.9061938436 40 0.0056283693 43.9118222129 41 0.0056230829 43.9174452959 42 0.0054184120 43.9228637078 43 0.0053984638 43.9282621716 44 0.0051925176 43.9334546892 45 0.0047030077 43.9381576968 46 0.0042563527 43.9424140495 47 0.0041994206 43.9466134701 48 0.0038326461 43.9504461163 49 0.0035214576 43.9539675738 50 0.0032911751 43.9572587490 51 0.0031216462 43.9603803952 52 0.0028287991 43.9632091943 53 0.0027109445 43.9659201388 54 0.0026802570 43.9686003957 55 0.0022519559 43.9708523516 56 0.0022017735 43.9730541251 57 0.0021848899 43.9752390149 58 0.0019487659 43.9771877808 59 0.0018051539 43.9789929347 60 0.0015198435 43.9805127782 61 0.0014334424 43.9819462207 62 0.0013475308 43.9832937515 63 0.0013184379 43.9846121894 64 0.0012261240 43.9858383134 65 0.0010465017 43.9868848151 66 0.0010053168 43.9878901319 67 0.0009683066 43.9888584385 68 0.0009343971 43.9897928357 69 0.0008743616 43.9906671973 70 0.0008723735 43.9915395709 71 0.0007587404 43.9922983112 72 0.0007345647 43.9930328759 73 0.0006722361 43.9937051120 74 0.0006702788 43.9943753908 75 0.0005994649 43.9949748556 76 0.0005447230 43.9955195787 77 0.0004593853 43.9959789640 78 0.0004593213 43.9964382853 79 0.0004258840 43.9968641693 80 0.0003746012 43.9972387705 81 0.0003731280 43.9976118984 82 0.0003477393 43.9979596378 83 0.0002821421 43.9982417798 84 0.0002701565 43.9985119364 85 0.0002396538 43.9987515901 86 0.0002148549 43.9989664451 87 0.0001909019 43.9991573469 88 0.0001591251 43.9993164720 89 0.0001463150 43.9994627870 90 0.0001302944 43.9995930814 91 0.0001267765 43.9997198579 92 0.0001028669 43.9998227248 93 0.0000942823 43.9999170071 94 0.0000829929 44.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.215576 GB ] [ VIRT MEM : 7.224903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.793258 s ] [ CPU TIME: 3259.964447 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.215576 GB ] [ VIRT MEM : 7.224903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.794324 s ] [ CPU TIME: 3260.040636 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:31