Date: 10/11/2020 17:22:01 =============== 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 : pyrazine Task server running : tcp://172.28.1.81:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.009022 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029638 s ] [ CPU TIME: 0.021655 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070176 s ] [ CPU TIME: 0.022369 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.111955 s ] [ CPU TIME: 0.023242 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.112539 s ] [ CPU TIME: 0.023651 s ] <<<<< .. * mo_num 104 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.240342 s ] [ CPU TIME: 3.762771 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.257524 s ] [ CPU TIME: 4.820290 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 10485759 * Dimension of the psi arrays 10485759 * N_int 2 Read psi_det * Number of unique beta determinants 1526523 * Number of unique alpha determinants 1519235 Read psi_coef 10485759 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.218361 GB ] [ VIRT MEM : 7.149517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.484931 s ] [ CPU TIME: 3364.987613 s ] <<<<< .. * Number of active MOs 98 * 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 95 96 97 98 99 100 101 102 103 104 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 .. >>>>> [ RES MEM : 2.218517 GB ] [ VIRT MEM : 7.149517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.489969 s ] [ CPU TIME: 3365.346274 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 1.9889255497 13.9889255497 8 1.9872885062 15.9762140558 9 1.9857712708 17.9619853267 10 1.9825409442 19.9445262708 11 1.9820333095 21.9265595803 12 1.9809818075 23.9075413878 13 1.9791244842 25.8866658721 14 1.9774780983 27.8641439704 15 1.9767398374 29.8408838078 16 1.9746858129 31.8155696207 17 1.9738658549 33.7894354756 18 1.9728633417 35.7622988172 19 1.9684038213 37.7307026385 20 1.9330679872 39.6637706257 21 1.9280383033 41.5918089290 22 0.0697100547 41.6615189837 23 0.0514441935 41.7129631771 24 0.0223816385 41.7353448157 25 0.0172162088 41.7525610245 26 0.0168477113 41.7694087358 27 0.0161103261 41.7855190619 28 0.0142539271 41.7997729890 29 0.0138453295 41.8136183185 30 0.0125359377 41.8261542562 31 0.0106649414 41.8368191976 32 0.0106366381 41.8474558357 33 0.0098715990 41.8573274347 34 0.0092604658 41.8665879005 35 0.0071538553 41.8737417558 36 0.0070601782 41.8808019339 37 0.0061121205 41.8869140544 38 0.0060979899 41.8930120443 39 0.0050672956 41.8980793399 40 0.0048572117 41.9029365516 41 0.0048238748 41.9077604263 42 0.0047886367 41.9125490630 43 0.0046008161 41.9171498791 44 0.0045806264 41.9217305055 45 0.0044077075 41.9261382130 46 0.0042949122 41.9304331252 47 0.0040567109 41.9344898361 48 0.0040121704 41.9385020065 49 0.0036568337 41.9421588402 50 0.0035548625 41.9457137027 51 0.0035294396 41.9492431424 52 0.0035225265 41.9527656688 53 0.0030995915 41.9558652604 54 0.0025600020 41.9584252624 55 0.0025168143 41.9609420767 56 0.0024392726 41.9633813493 57 0.0020482614 41.9654296108 58 0.0020456632 41.9674752739 59 0.0020205704 41.9694958443 60 0.0019398569 41.9714357012 61 0.0018474368 41.9732831380 62 0.0017644916 41.9750476296 63 0.0015687677 41.9766163972 64 0.0015352454 41.9781516427 65 0.0015032824 41.9796549251 66 0.0011832934 41.9808382185 67 0.0011716988 41.9820099173 68 0.0011207110 41.9831306282 69 0.0011127579 41.9842433862 70 0.0010245519 41.9852679380 71 0.0009951540 41.9862630921 72 0.0009882046 41.9872512967 73 0.0008969245 41.9881482212 74 0.0008706636 41.9890188848 75 0.0008424038 41.9898612886 76 0.0007330267 41.9905943153 77 0.0007031763 41.9912974916 78 0.0006951514 41.9919926430 79 0.0006825420 41.9926751851 80 0.0005904575 41.9932656426 81 0.0005676675 41.9938333101 82 0.0005666654 41.9943999754 83 0.0004960611 41.9948960365 84 0.0004959916 41.9953920281 85 0.0004818933 41.9958739214 86 0.0004354057 41.9963093271 87 0.0003924062 41.9967017333 88 0.0003745772 41.9970763104 89 0.0003226973 41.9973990077 90 0.0003217868 41.9977207945 91 0.0003216514 41.9980424459 92 0.0003204347 41.9983628806 93 0.0002561549 41.9986190355 94 0.0002061520 41.9988251874 95 0.0001611128 41.9989863002 96 0.0001591836 41.9991454838 97 0.0001574090 41.9993028928 98 0.0001237386 41.9994266315 99 0.0001123962 41.9995390277 100 0.0001106522 41.9996496799 101 0.0001097501 41.9997594300 102 0.0000894713 41.9998489014 103 0.0000864565 41.9999353579 104 0.0000646421 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.222218 GB ] [ VIRT MEM : 7.239693 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.519203 s ] [ CPU TIME: 3367.417558 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.222218 GB ] [ VIRT MEM : 7.239693 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.520223 s ] [ CPU TIME: 3367.490506 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:20