Date: 14/02/2021 17:17:13 =============== 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://172.28.0.139:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.021928 s ] [ CPU TIME: 0.031445 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031960 s ] [ CPU TIME: 0.031977 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017437 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.048841 s ] [ CPU TIME: 0.033163 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017639 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.062490 s ] [ CPU TIME: 0.034173 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.127242 s ] [ CPU TIME: 2.762797 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.921574 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.149589 s ] [ CPU TIME: 4.012127 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 19731377 * Dimension of the psi arrays 19731377 * N_int 2 Read psi_det * Number of unique beta determinants 1388458 * Number of unique alpha determinants 1388458 Read psi_coef 19731377 3 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 5.631477 GB ] [ VIRT MEM : 10.613834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.887221 s ] [ CPU TIME: 6797.956222 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 : 5.631554 GB ] [ VIRT MEM : 10.613834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 311.904424 s ] [ CPU TIME: 6799.175688 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 1.9849087642 9.9849087642 6 1.9803655774 11.9652743416 7 1.9803383812 13.9456127228 8 1.9773428970 15.9229556198 9 1.9755255260 17.8984811458 10 1.9667651700 19.8652463159 11 1.9666331817 21.8318794975 12 1.9619881381 23.7938676357 13 1.9236726057 25.7175402413 14 0.9938152915 26.7113555328 15 0.9914528155 27.7028083482 16 0.0577274611 27.7605358093 17 0.0219608483 27.7824966577 18 0.0219216806 27.8044183383 19 0.0203336993 27.8247520375 20 0.0179240718 27.8426761093 21 0.0154545788 27.8581306881 22 0.0137093344 27.8718400225 23 0.0136929370 27.8855329595 24 0.0100132889 27.8955462485 25 0.0087194754 27.9042657239 26 0.0073865881 27.9116523119 27 0.0072833379 27.9189356498 28 0.0070999125 27.9260355623 29 0.0063959952 27.9324315575 30 0.0056474719 27.9380790294 31 0.0051608884 27.9432399178 32 0.0051490619 27.9483889797 33 0.0050041336 27.9533931133 34 0.0042242786 27.9576173919 35 0.0033880018 27.9610053938 36 0.0033854394 27.9643908331 37 0.0024989719 27.9668898051 38 0.0024549438 27.9693447489 39 0.0024527509 27.9717974998 40 0.0023131568 27.9741106565 41 0.0023107516 27.9764214081 42 0.0022975745 27.9787189826 43 0.0017062875 27.9804252701 44 0.0016616413 27.9820869114 45 0.0013901003 27.9834770117 46 0.0013503293 27.9848273410 47 0.0012396310 27.9860669720 48 0.0011941906 27.9872611626 49 0.0011851555 27.9884463181 50 0.0010591941 27.9895055122 51 0.0010171627 27.9905226748 52 0.0009461932 27.9914688680 53 0.0009430577 27.9924119257 54 0.0009379705 27.9933498962 55 0.0007332267 27.9940831229 56 0.0006882171 27.9947713400 57 0.0005302387 27.9953015787 58 0.0004732773 27.9957748560 59 0.0004098007 27.9961846567 60 0.0004054825 27.9965901392 61 0.0004025437 27.9969926829 62 0.0003587069 27.9973513898 63 0.0003125444 27.9976639342 64 0.0003086493 27.9979725835 65 0.0002884134 27.9982609970 66 0.0002795036 27.9985405005 67 0.0002636326 27.9988041331 68 0.0002046085 27.9990087417 69 0.0001404533 27.9991491949 70 0.0001362195 27.9992854144 71 0.0001346697 27.9994200841 72 0.0001143034 27.9995343875 73 0.0001040589 27.9996384465 74 0.0000771793 27.9997156258 75 0.0000763597 27.9997919855 76 0.0000756995 27.9998676850 77 0.0000462546 27.9999139396 78 0.0000437865 27.9999577261 79 0.0000265543 27.9999842804 80 0.0000157196 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 5.634544 GB ] [ VIRT MEM : 10.699963 GB ] <<<<< .. .. >>>>> [ WALL TIME: 312.016364 s ] [ CPU TIME: 6807.103169 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 5.634544 GB ] [ VIRT MEM : 10.699963 GB ] <<<<< .. .. >>>>> [ WALL TIME: 312.047662 s ] [ CPU TIME: 6809.320017 s ] <<<<< .. * Saved determinants 1 Wall time: 0:05:18