Date: 04/11/2020 20:50:18 =============== 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://172.28.0.244:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.009010 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.025111 s ] [ CPU TIME: 0.020353 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.026951 s ] [ CPU TIME: 0.021009 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.038669 s ] [ CPU TIME: 0.021859 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.039242 s ] [ CPU TIME: 0.022278 s ] <<<<< .. * mo_num 104 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011044 GB ] [ VIRT MEM : 4.861069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.129366 s ] [ CPU TIME: 1.948952 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011044 GB ] [ VIRT MEM : 4.861069 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.159497 s ] [ CPU TIME: 3.687865 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 1331726 * Number of unique alpha determinants 1377498 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.219898 GB ] [ VIRT MEM : 7.193462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.078717 s ] [ CPU TIME: 2734.716055 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 : 2.220047 GB ] [ VIRT MEM : 7.193462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.088719 s ] [ CPU TIME: 2735.426238 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 1.9887156479 13.9887156479 8 1.9864678643 15.9751835122 9 1.9856908472 17.9608743594 10 1.9817380537 19.9426124130 11 1.9812993324 21.9239117455 12 1.9788966964 23.9028084419 13 1.9781921279 25.8810005698 14 1.9765226182 27.8575231879 15 1.9764054259 29.8339286138 16 1.9756344512 31.8095630651 17 1.9741413726 33.7837044376 18 1.9720391378 35.7557435754 19 1.9512241328 37.7069677082 20 1.9468070559 39.6537747641 21 1.5430257806 41.1968005447 22 0.4554502769 41.6522508216 23 0.0470929549 41.6993437765 24 0.0427469953 41.7420907718 25 0.0160923220 41.7581830938 26 0.0150110672 41.7731941610 27 0.0149932936 41.7881874546 28 0.0132726465 41.8014601011 29 0.0126530614 41.8141131625 30 0.0110211308 41.8251342932 31 0.0102816970 41.8354159902 32 0.0096512773 41.8450672675 33 0.0095395080 41.8546067755 34 0.0088959821 41.8635027576 35 0.0081478702 41.8716506278 36 0.0061708043 41.8778214321 37 0.0060305800 41.8838520121 38 0.0059415994 41.8897936115 39 0.0055680196 41.8953616311 40 0.0051079765 41.9004696076 41 0.0050556947 41.9055253022 42 0.0050155271 41.9105408294 43 0.0049094384 41.9154502678 44 0.0045629770 41.9200132448 45 0.0044438822 41.9244571270 46 0.0042554812 41.9287126081 47 0.0041753031 41.9328879112 48 0.0041012993 41.9369892106 49 0.0038139567 41.9408031673 50 0.0037804860 41.9445836533 51 0.0036287492 41.9482124025 52 0.0034155870 41.9516279895 53 0.0031004318 41.9547284213 54 0.0029609224 41.9576893437 55 0.0027925383 41.9604818821 56 0.0025648495 41.9630467316 57 0.0025550155 41.9656017470 58 0.0023637259 41.9679654729 59 0.0019892430 41.9699547159 60 0.0017778988 41.9717326147 61 0.0017150155 41.9734476302 62 0.0015826935 41.9750303237 63 0.0015819182 41.9766122419 64 0.0014801419 41.9780923838 65 0.0013985895 41.9794909733 66 0.0013936659 41.9808846392 67 0.0013579134 41.9822425526 68 0.0011210606 41.9833636131 69 0.0010441863 41.9844077994 70 0.0010320498 41.9854398492 71 0.0009630285 41.9864028778 72 0.0009380647 41.9873409425 73 0.0008945491 41.9882354916 74 0.0008938470 41.9891293385 75 0.0007958210 41.9899251596 76 0.0007682729 41.9906934324 77 0.0007663383 41.9914597708 78 0.0007108232 41.9921705940 79 0.0006718457 41.9928424397 80 0.0006352571 41.9934776968 81 0.0006211097 41.9940988064 82 0.0005603226 41.9946591290 83 0.0005499591 41.9952090881 84 0.0004442316 41.9956533197 85 0.0004395825 41.9960929021 86 0.0004181150 41.9965110171 87 0.0003823158 41.9968933329 88 0.0003815046 41.9972748375 89 0.0002969206 41.9975717581 90 0.0002961996 41.9978679578 91 0.0002880491 41.9981560069 92 0.0002841923 41.9984401992 93 0.0002208860 41.9986610852 94 0.0001971720 41.9988582572 95 0.0001879733 41.9990462305 96 0.0001462264 41.9991924569 97 0.0001408935 41.9993333503 98 0.0001201392 41.9994534896 99 0.0001092761 41.9995627656 100 0.0001071526 41.9996699182 101 0.0000997879 41.9997697061 102 0.0000865582 41.9998562642 103 0.0000778718 41.9999341360 104 0.0000658640 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.224808 GB ] [ VIRT MEM : 7.283638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.113189 s ] [ CPU TIME: 2737.157922 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.224808 GB ] [ VIRT MEM : 7.283638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.114213 s ] [ CPU TIME: 2737.230536 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:09