Date: 18/03/2021 04:10:40 =============== 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 : CBD_D4h Task server running : tcp://172.28.0.54:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046127 s ] [ CPU TIME: 0.032426 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064502 s ] [ CPU TIME: 0.032908 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080664 s ] [ CPU TIME: 0.033859 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088821 s ] [ CPU TIME: 0.035120 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.190199 s ] [ CPU TIME: 3.573482 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.206909 s ] [ CPU TIME: 4.433315 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 13397106 * Dimension of the psi arrays 13397106 * N_int 2 Read psi_det * Number of unique beta determinants 1253390 * Number of unique alpha determinants 1253390 Read psi_coef 13397106 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 3.661854 GB ] [ VIRT MEM : 8.646587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.661339 s ] [ CPU TIME: 4746.761860 s ] <<<<< .. * Number of active MOs 124 * Number of core MOs 4 * Number of inactive MOs 0 Core MOs: 1 2 3 4 Active MOs: 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 .. >>>>> [ RES MEM : 3.662270 GB ] [ VIRT MEM : 8.646587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.676149 s ] [ CPU TIME: 4747.812043 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 1.9848563192 9.9848563192 6 1.9792093917 11.9640657109 7 1.9788370649 13.9429027758 8 1.9753271601 15.9182299359 9 1.9742871820 17.8925171179 10 1.9657638279 19.8582809458 11 1.9657066303 21.8239875761 12 1.9612950007 23.7852825768 13 1.9320933897 25.7173759666 14 0.9965072529 26.7138832194 15 0.9878410915 27.7017243110 16 0.0444749807 27.7461992916 17 0.0219390135 27.7681383051 18 0.0215378270 27.7896761321 19 0.0210505734 27.8107267054 20 0.0169601754 27.8276868809 21 0.0149270141 27.8426138949 22 0.0125827045 27.8551965995 23 0.0125750720 27.8677716714 24 0.0093554834 27.8771271548 25 0.0081273934 27.8852545482 26 0.0077651870 27.8930197352 27 0.0073557327 27.9003754679 28 0.0072570823 27.9076325502 29 0.0071589661 27.9147915163 30 0.0069501484 27.9217416647 31 0.0069063451 27.9286480098 32 0.0052627273 27.9339107371 33 0.0052571034 27.9391678405 34 0.0049844270 27.9441522675 35 0.0042862996 27.9484385671 36 0.0042511212 27.9526896883 37 0.0029626014 27.9556522897 38 0.0029096219 27.9585619116 39 0.0028963066 27.9614582182 40 0.0026545957 27.9641128139 41 0.0026444087 27.9667572227 42 0.0025381602 27.9692953829 43 0.0022341713 27.9715295541 44 0.0018144809 27.9733440350 45 0.0016579317 27.9750019668 46 0.0015265300 27.9765284968 47 0.0015006459 27.9780291427 48 0.0013335518 27.9793626945 49 0.0013320999 27.9806947944 50 0.0011379845 27.9818327789 51 0.0010755274 27.9829083062 52 0.0009939055 27.9839022118 53 0.0008605183 27.9847627301 54 0.0008429672 27.9856056973 55 0.0008389494 27.9864446468 56 0.0007972518 27.9872418986 57 0.0007081517 27.9879500502 58 0.0006295725 27.9885796227 59 0.0005921178 27.9891717406 60 0.0005803677 27.9897521083 61 0.0005750315 27.9903271398 62 0.0005394709 27.9908666107 63 0.0004816051 27.9913482158 64 0.0004778378 27.9918260536 65 0.0004731870 27.9922992405 66 0.0004222176 27.9927214581 67 0.0003734999 27.9930949581 68 0.0003538849 27.9934488430 69 0.0003466877 27.9937955307 70 0.0003232497 27.9941187804 71 0.0003211692 27.9944399496 72 0.0003058028 27.9947457524 73 0.0003016106 27.9950473630 74 0.0002706267 27.9953179896 75 0.0002695784 27.9955875680 76 0.0002614066 27.9958489746 77 0.0002418752 27.9960908498 78 0.0001869772 27.9962778269 79 0.0001861608 27.9964639877 80 0.0001859224 27.9966499101 81 0.0001639748 27.9968138848 82 0.0001618541 27.9969757390 83 0.0001596158 27.9971353547 84 0.0001547489 27.9972901037 85 0.0001447764 27.9974348800 86 0.0001422003 27.9975770804 87 0.0001406074 27.9977176878 88 0.0001393536 27.9978570414 89 0.0001363949 27.9979934363 90 0.0001236263 27.9981170626 91 0.0001229363 27.9982399989 92 0.0001132131 27.9983532120 93 0.0001059830 27.9984591950 94 0.0000906626 27.9985498576 95 0.0000904991 27.9986403567 96 0.0000876280 27.9987279847 97 0.0000865990 27.9988145837 98 0.0000773519 27.9988919357 99 0.0000763829 27.9989683185 100 0.0000636699 27.9990319884 101 0.0000610298 27.9990930182 102 0.0000605157 27.9991535339 103 0.0000589103 27.9992124443 104 0.0000574463 27.9992698905 105 0.0000563299 27.9993262204 106 0.0000560770 27.9993822974 107 0.0000535151 27.9994358125 108 0.0000492588 27.9994850713 109 0.0000467325 27.9995318039 110 0.0000444051 27.9995762090 111 0.0000436478 27.9996198568 112 0.0000425219 27.9996623787 113 0.0000385650 27.9997009436 114 0.0000373515 27.9997382952 115 0.0000341941 27.9997724893 116 0.0000337379 27.9998062272 117 0.0000333583 27.9998395855 118 0.0000260721 27.9998656576 119 0.0000227586 27.9998884162 120 0.0000225165 27.9999109326 121 0.0000191359 27.9999300686 122 0.0000147190 27.9999447875 123 0.0000127409 27.9999575284 124 0.0000098463 27.9999673747 125 0.0000094818 27.9999768565 126 0.0000085899 27.9999854464 127 0.0000084009 27.9999938473 128 0.0000061527 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 3.665119 GB ] [ VIRT MEM : 8.736702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.706108 s ] [ CPU TIME: 4749.929611 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 3.665119 GB ] [ VIRT MEM : 8.736702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.707120 s ] [ CPU TIME: 4750.001327 s ] <<<<< .. * Saved determinants 1 Wall time: 0:03:12