Date: 16/10/2020 20:23:44 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : furan Task server running : tcp://172.28.1.54:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.022081 s ] [ CPU TIME: 0.030988 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031892 s ] [ CPU TIME: 0.031546 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046023 s ] [ CPU TIME: 0.032761 s ] <<<<< .. * mo_num 90 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017624 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.071254 s ] [ CPU TIME: 0.033775 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.154463 s ] [ CPU TIME: 3.648086 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.178096 s ] [ CPU TIME: 5.181218 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 1054188 * Number of unique alpha determinants 1096811 Read psi_coef 10485760 1 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 2.224270 GB ] [ VIRT MEM : 7.211658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.782538 s ] [ CPU TIME: 2575.323917 s ] <<<<< .. * Number of active MOs 85 * Number of core MOs 5 * Number of inactive MOs 0 Core MOs: 1 2 3 4 5 Active MOs: 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 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 .. >>>>> [ RES MEM : 2.224277 GB ] [ VIRT MEM : 7.211658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.799221 s ] [ CPU TIME: 2576.507488 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 1.9894876688 11.9894876688 7 1.9861609933 13.9756486622 8 1.9840232467 15.9596719088 9 1.9798778670 17.9395497758 10 1.9794432707 19.9189930465 11 1.9790867045 21.8980797510 12 1.9750586627 23.8731384137 13 1.9750271991 25.8481656128 14 1.9740729911 27.8222386040 15 1.9715360475 29.7937746514 16 1.9707392333 31.7645138848 17 1.9532957718 33.7178096566 18 1.9294689615 35.6472786180 19 0.0646587548 35.7119373728 20 0.0369864910 35.7489238638 21 0.0212524339 35.7701762976 22 0.0200308870 35.7902071846 23 0.0151517368 35.8053589215 24 0.0144893866 35.8198483081 25 0.0127715613 35.8326198694 26 0.0123171705 35.8449370400 27 0.0114616630 35.8563987030 28 0.0105462284 35.8669449314 29 0.0091730480 35.8761179794 30 0.0085435652 35.8846615446 31 0.0078322457 35.8924937903 32 0.0061837836 35.8986775738 33 0.0056636499 35.9043412237 34 0.0056151517 35.9099563754 35 0.0056142321 35.9155706075 36 0.0053964576 35.9209670651 37 0.0052392323 35.9262062974 38 0.0048193585 35.9310256559 39 0.0046780924 35.9357037484 40 0.0046646380 35.9403683863 41 0.0043868414 35.9447552278 42 0.0038712153 35.9486264431 43 0.0037506421 35.9523770852 44 0.0032567445 35.9556338296 45 0.0030354683 35.9586692979 46 0.0029570851 35.9616263829 47 0.0026318849 35.9642582678 48 0.0026306654 35.9668889332 49 0.0023417784 35.9692307116 50 0.0023094952 35.9715402068 51 0.0021189505 35.9736591573 52 0.0020960719 35.9757552293 53 0.0018461199 35.9776013492 54 0.0016049925 35.9792063417 55 0.0015077128 35.9807140546 56 0.0013602333 35.9820742879 57 0.0012271645 35.9833014524 58 0.0011795546 35.9844810070 59 0.0010909527 35.9855719597 60 0.0010815104 35.9866534701 61 0.0010541337 35.9877076038 62 0.0009776927 35.9886852965 63 0.0009141039 35.9895994005 64 0.0009104274 35.9905098278 65 0.0008791221 35.9913889499 66 0.0008168131 35.9922057631 67 0.0007398710 35.9929456340 68 0.0007168575 35.9936624915 69 0.0006753704 35.9943378618 70 0.0005821505 35.9949200123 71 0.0005302080 35.9954502203 72 0.0004837428 35.9959339631 73 0.0004415944 35.9963755576 74 0.0004408044 35.9968163620 75 0.0004072732 35.9972236351 76 0.0003326134 35.9975562486 77 0.0003250583 35.9978813068 78 0.0003080181 35.9981893249 79 0.0002457581 35.9984350831 80 0.0002422168 35.9986772999 81 0.0002150930 35.9988923929 82 0.0002093902 35.9991017831 83 0.0001684733 35.9992702565 84 0.0001348329 35.9994050894 85 0.0001255449 35.9995306343 86 0.0001229275 35.9996535618 87 0.0001098617 35.9997634235 88 0.0000928393 35.9998562629 89 0.0000816202 35.9999378831 90 0.0000621169 36.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 2.226994 GB ] [ VIRT MEM : 7.293770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.824471 s ] [ CPU TIME: 2578.294772 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 2.226994 GB ] [ VIRT MEM : 7.293770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.825523 s ] [ CPU TIME: 2578.369335 s ] <<<<< .. * Saved determinants 1 Wall time: 0:02:01