Date: 16/11/2020 17:49:56 =============== 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 : tetrazine Task server running : tcp://172.28.1.42:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.008991 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050118 s ] [ CPU TIME: 0.022676 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.052499 s ] [ CPU TIME: 0.023231 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070189 s ] [ CPU TIME: 0.024430 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070806 s ] [ CPU TIME: 0.024866 s ] <<<<< .. * mo_num 94 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.166609 s ] [ CPU TIME: 2.213111 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193917 s ] [ CPU TIME: 3.957184 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 1291354 * Number of unique alpha determinants 1338708 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.211037 GB ] [ VIRT MEM : 7.143642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.823984 s ] [ CPU TIME: 3063.948095 s ] <<<<< .. * Number of active MOs 88 * Number of core MOs 6 * Number of inactive MOs 0 Core MOs: 1 2 3 4 5 6 Active MOs: 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 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 : 2.211243 GB ] [ VIRT MEM : 7.143642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.827989 s ] [ CPU TIME: 3064.233793 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 1.9894181570 13.9894181570 8 1.9879473294 15.9773654864 9 1.9865593365 17.9639248229 10 1.9827637923 19.9466886151 11 1.9824762962 21.9291649113 12 1.9817645978 23.9109295091 13 1.9786351579 25.8895646670 14 1.9770092781 27.8665739451 15 1.9766159986 29.8431899437 16 1.9730299386 31.8162198823 17 1.9718285538 33.7880484362 18 1.9714072770 35.7594557132 19 1.9659806986 37.7254364118 20 1.9277487655 39.6531851773 21 1.9193281482 41.5725133255 22 0.0861482901 41.6586616156 23 0.0531747565 41.7118363721 24 0.0267567693 41.7385931415 25 0.0208227609 41.7594159024 26 0.0201208928 41.7795367952 27 0.0183635777 41.7979003729 28 0.0163861415 41.8142865143 29 0.0151843934 41.8294709078 30 0.0121182095 41.8415891172 31 0.0114450060 41.8530341232 32 0.0095453491 41.8625794723 33 0.0075123736 41.8700918458 34 0.0074599400 41.8775517858 35 0.0066391439 41.8841909297 36 0.0060228510 41.8902137807 37 0.0057065831 41.8959203638 38 0.0056813121 41.9016016759 39 0.0049351294 41.9065368053 40 0.0048325927 41.9113693980 41 0.0043565088 41.9157259068 42 0.0042729276 41.9199988344 43 0.0041521970 41.9241510314 44 0.0039921746 41.9281432059 45 0.0039846779 41.9321278838 46 0.0038785708 41.9360064546 47 0.0038263509 41.9398328055 48 0.0037968812 41.9436296867 49 0.0037885517 41.9474182384 50 0.0037524425 41.9511706809 51 0.0037221563 41.9548928371 52 0.0033326435 41.9582254806 53 0.0029542527 41.9611797333 54 0.0026469920 41.9638267253 55 0.0023817987 41.9662085240 56 0.0021886269 41.9683971509 57 0.0019976589 41.9703948097 58 0.0019201509 41.9723149607 59 0.0018605716 41.9741755323 60 0.0017615931 41.9759371254 61 0.0017414087 41.9776785341 62 0.0015830458 41.9792615799 63 0.0015805622 41.9808421421 64 0.0014157397 41.9822578818 65 0.0013566096 41.9836144914 66 0.0012212515 41.9848357429 67 0.0011692645 41.9860050074 68 0.0010989966 41.9871040040 69 0.0010407463 41.9881447503 70 0.0010222960 41.9891670463 71 0.0009791423 41.9901461886 72 0.0009382590 41.9910844476 73 0.0008612036 41.9919456512 74 0.0008263819 41.9927720331 75 0.0007871432 41.9935591763 76 0.0007462911 41.9943054674 77 0.0007062925 41.9950117599 78 0.0006174906 41.9956292505 79 0.0005288458 41.9961580962 80 0.0004859691 41.9966440653 81 0.0004521635 41.9970962288 82 0.0004350971 41.9975313259 83 0.0003778767 41.9979092026 84 0.0003472370 41.9982564396 85 0.0003034233 41.9985598629 86 0.0002882683 41.9988481312 87 0.0001946514 41.9990427826 88 0.0001881468 41.9992309294 89 0.0001657421 41.9993966715 90 0.0001648233 41.9995614948 91 0.0001417577 41.9997032525 92 0.0001201733 41.9998234258 93 0.0000982742 41.9999217000 94 0.0000783000 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.215870 GB ] [ VIRT MEM : 7.225883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.852294 s ] [ CPU TIME: 3065.954407 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.215870 GB ] [ VIRT MEM : 7.225883 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.853388 s ] [ CPU TIME: 3066.031876 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:31