Date: 10/11/2020 10:00:00 =============== 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 : 0.009026 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024163 s ] [ CPU TIME: 0.021977 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.026085 s ] [ CPU TIME: 0.022702 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.027913 s ] [ CPU TIME: 0.023511 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.028560 s ] [ CPU TIME: 0.023970 s ] <<<<< .. * mo_num 104 Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068452 s ] [ CPU TIME: 0.977965 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.861065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.071998 s ] [ CPU TIME: 1.169750 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 2491 * Dimension of the psi arrays 100000 * N_int 2 Read psi_det * Number of unique beta determinants 1246 * Number of unique alpha determinants 1246 Read psi_coef 2491 10 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 0.130772 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.253950 s ] [ CPU TIME: 9.882998 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 : 0.131035 GB ] [ VIRT MEM : 5.037514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.258221 s ] [ CPU TIME: 10.174487 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 1.9998668727 13.9998668727 8 1.9997377706 15.9996046433 9 1.9996483759 17.9992530192 10 1.9991955211 19.9984485403 11 1.9990318860 21.9974804263 12 1.9981612727 23.9956416991 13 1.9971696396 25.9928113387 14 1.9965532169 27.9893645556 15 1.9952675211 29.9846320767 16 1.9931727281 31.9778048048 17 1.9047773962 33.8825822010 18 1.9026660647 35.7852482657 19 1.8110254222 37.5962736879 20 1.7910796850 39.3873533729 21 1.7126466271 41.1000000000 22 0.4632066606 41.5632066606 23 0.2892361204 41.8524427810 24 0.0971942929 41.9496370739 25 0.0265287669 41.9761658408 26 0.0043073294 41.9804731702 27 0.0032706023 41.9837437725 28 0.0028310713 41.9865748438 29 0.0026854259 41.9892602697 30 0.0025720359 41.9918323056 31 0.0014066285 41.9932389342 32 0.0010884585 41.9943273926 33 0.0007111660 41.9950385586 34 0.0006821920 41.9957207506 35 0.0006337582 41.9963545088 36 0.0004926786 41.9968471874 37 0.0004853055 41.9973324929 38 0.0003592162 41.9976917092 39 0.0002911296 41.9979828388 40 0.0002576096 41.9982404484 41 0.0002395536 41.9984800019 42 0.0002364950 41.9987164969 43 0.0001877190 41.9989042159 44 0.0001843062 41.9990885221 45 0.0001132690 41.9992017911 46 0.0001006115 41.9993024027 47 0.0000732145 41.9993756172 48 0.0000672042 41.9994428213 49 0.0000592288 41.9995020501 50 0.0000514603 41.9995535105 51 0.0000497113 41.9996032218 52 0.0000457631 41.9996489849 53 0.0000420911 41.9996910760 54 0.0000371472 41.9997282232 55 0.0000348626 41.9997630859 56 0.0000330568 41.9997961427 57 0.0000278013 41.9998239439 58 0.0000218102 41.9998457541 59 0.0000175434 41.9998632975 60 0.0000166300 41.9998799275 61 0.0000154638 41.9998953914 62 0.0000137840 41.9999091753 63 0.0000127350 41.9999219103 64 0.0000099771 41.9999318875 65 0.0000088295 41.9999407169 66 0.0000082909 41.9999490078 67 0.0000081823 41.9999571901 68 0.0000064072 41.9999635973 69 0.0000057641 41.9999693614 70 0.0000044850 41.9999738464 71 0.0000036061 41.9999774525 72 0.0000034233 41.9999808758 73 0.0000029161 41.9999837919 74 0.0000024759 41.9999862678 75 0.0000024514 41.9999887192 76 0.0000023724 41.9999910916 77 0.0000020084 41.9999931000 78 0.0000011796 41.9999942796 79 0.0000011505 41.9999954301 80 0.0000009171 41.9999963472 81 0.0000007989 41.9999971461 82 0.0000004918 41.9999976380 83 0.0000003357 41.9999979736 84 0.0000003309 41.9999983046 85 0.0000002483 41.9999985529 86 0.0000002322 41.9999987851 87 0.0000002122 41.9999989973 88 0.0000002063 41.9999992036 89 0.0000001438 41.9999993474 90 0.0000001251 41.9999994726 91 0.0000001165 41.9999995891 92 0.0000000946 41.9999996836 93 0.0000000760 41.9999997596 94 0.0000000476 41.9999998071 95 0.0000000453 41.9999998524 96 0.0000000451 41.9999998975 97 0.0000000320 41.9999999295 98 0.0000000295 41.9999999590 99 0.0000000210 41.9999999800 100 0.0000000107 41.9999999907 101 0.0000000069 41.9999999976 102 0.0000000022 41.9999999998 103 0.0000000002 42.0000000000 104 0.0000000000 42.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.281164 s ] [ CPU TIME: 11.746879 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.137821 GB ] [ VIRT MEM : 5.127689 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.282166 s ] [ CPU TIME: 11.815552 s ] <<<<< .. * Saved determinants 1 Wall time: 0:00:11