Date: 26/02/2021 00:43:21 =============== 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://172.28.0.238:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.019803 s ] [ CPU TIME: 0.029521 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.023267 s ] [ CPU TIME: 0.029992 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.035707 s ] [ CPU TIME: 0.030809 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047292 s ] [ CPU TIME: 0.031779 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087698 s ] [ CPU TIME: 1.006909 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109160 s ] [ CPU TIME: 2.204130 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 16272929 * Dimension of the psi arrays 16272929 * N_int 2 Read psi_det * Number of unique beta determinants 951752 * Number of unique alpha determinants 2142393 Read psi_coef 16272929 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 3.427734 GB ] [ VIRT MEM : 8.410698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.118035 s ] [ CPU TIME: 3631.214180 s ] <<<<< .. * Number of active MOs 76 * 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 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 .. >>>>> [ RES MEM : 3.427742 GB ] [ VIRT MEM : 8.410698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.130348 s ] [ CPU TIME: 3632.087576 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 1.9845269088 9.9845269088 6 1.9798109157 11.9643378245 7 1.9797797509 13.9441175754 8 1.9765859111 15.9207034865 9 1.9749606467 17.8956641331 10 1.9670512136 19.8627153468 11 1.9670460200 21.8297613667 12 1.9642417287 23.7940030954 13 1.9221223817 25.7161254771 14 0.9931040337 26.7092295108 15 0.9930232693 27.7022527801 16 0.0639587691 27.7662115492 17 0.0213129863 27.7875245355 18 0.0213027215 27.8088272570 19 0.0182690190 27.8270962760 20 0.0181927514 27.8452890273 21 0.0161842774 27.8614733047 22 0.0144712447 27.8759445494 23 0.0144442555 27.8903888049 24 0.0102006877 27.9005894926 25 0.0074909293 27.9080804219 26 0.0073997017 27.9154801236 27 0.0063744993 27.9218546229 28 0.0059234453 27.9277780681 29 0.0055726383 27.9333507064 30 0.0055497041 27.9389004105 31 0.0051909731 27.9440913837 32 0.0051849936 27.9492763772 33 0.0049795356 27.9542559129 34 0.0043922368 27.9586481497 35 0.0032694406 27.9619175903 36 0.0032565108 27.9651741011 37 0.0025553663 27.9677294674 38 0.0025103923 27.9702398597 39 0.0025073330 27.9727471927 40 0.0023879306 27.9751351233 41 0.0023853160 27.9775204394 42 0.0022433653 27.9797638047 43 0.0016881737 27.9814519783 44 0.0016836250 27.9831356033 45 0.0014160981 27.9845517014 46 0.0012193386 27.9857710400 47 0.0012179983 27.9869890383 48 0.0011853859 27.9881744242 49 0.0011829128 27.9893573370 50 0.0010707894 27.9904281265 51 0.0010480540 27.9914761805 52 0.0009653228 27.9924415033 53 0.0009647055 27.9934062088 54 0.0009339688 27.9943401776 55 0.0007505178 27.9950906954 56 0.0005377697 27.9956284651 57 0.0004869452 27.9961154103 58 0.0004195206 27.9965349308 59 0.0004191395 27.9969540703 60 0.0003163926 27.9972704629 61 0.0002931209 27.9975635839 62 0.0002566972 27.9978202811 63 0.0002565198 27.9980768009 64 0.0002328518 27.9983096526 65 0.0002318232 27.9985414758 66 0.0002289345 27.9987704103 67 0.0002181988 27.9989886091 68 0.0001556412 27.9991442503 69 0.0001370350 27.9992812853 70 0.0001223727 27.9994036580 71 0.0001223184 27.9995259764 72 0.0000914633 27.9996174397 73 0.0000875625 27.9997050022 74 0.0000714626 27.9997764649 75 0.0000710431 27.9998475080 76 0.0000670030 27.9999145110 77 0.0000279310 27.9999424419 78 0.0000276874 27.9999701293 79 0.0000187837 27.9999889131 80 0.0000110869 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 3.430065 GB ] [ VIRT MEM : 8.496826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.152532 s ] [ CPU TIME: 3633.654866 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 3.430065 GB ] [ VIRT MEM : 8.496826 GB ] <<<<< .. .. >>>>> [ WALL TIME: 173.153382 s ] [ CPU TIME: 3633.715428 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:58