Date: 09/02/2021 02:25:35 =============== 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://172.28.0.244:41279 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.026517 s ] [ CPU TIME: 0.028927 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032247 s ] [ CPU TIME: 0.029336 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017445 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.034314 s ] [ CPU TIME: 0.030152 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043592 s ] [ CPU TIME: 0.031229 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109901 s ] [ CPU TIME: 1.971988 s ] <<<<< .. * Number of virtual MOs 0 Virtual MOs: .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.124605 s ] [ CPU TIME: 2.852760 s ] <<<<< .. Read mo_coef * mo_label Canonical * Number of determinants 15369326 * Dimension of the psi arrays 15369326 * N_int 2 Read psi_det * Number of unique beta determinants 1467965 * Number of unique alpha determinants 1467965 Read psi_coef 15369326 2 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.177341 GB ] [ VIRT MEM : 9.168064 GB ] <<<<< .. .. >>>>> [ WALL TIME: 242.653957 s ] [ CPU TIME: 5867.358412 s ] <<<<< .. * Number of active MOs 124 * 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 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 .. >>>>> [ RES MEM : 4.177708 GB ] [ VIRT MEM : 9.168064 GB ] <<<<< .. .. >>>>> [ WALL TIME: 242.670044 s ] [ CPU TIME: 5868.499222 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 1.9847055967 9.9847055967 6 1.9797449672 11.9644505638 7 1.9788374854 13.9432880493 8 1.9757773511 15.9190654003 9 1.9748485095 17.8939139098 10 1.9680271344 19.8619410441 11 1.9678401027 21.8297811468 12 1.9655641642 23.7953453110 13 1.9315739307 25.7269192417 14 1.4673906380 27.1943098797 15 0.5173074305 27.7116173102 16 0.0496305806 27.7612478908 17 0.0209223129 27.7821702037 18 0.0188357885 27.8010059922 19 0.0174417181 27.8184477103 20 0.0165660994 27.8350138097 21 0.0148663013 27.8498801109 22 0.0126064819 27.8624865929 23 0.0124505495 27.8749371424 24 0.0091669442 27.8841040866 25 0.0085477724 27.8926518590 26 0.0072017373 27.8998535962 27 0.0071001012 27.9069536975 28 0.0067418913 27.9136955888 29 0.0065934750 27.9202890638 30 0.0065915230 27.9268805868 31 0.0054758389 27.9323564257 32 0.0051429877 27.9374994134 33 0.0046723426 27.9421717561 34 0.0046105341 27.9467822902 35 0.0045268560 27.9513091462 36 0.0033263606 27.9546355069 37 0.0029122257 27.9575477326 38 0.0028688409 27.9604165734 39 0.0028319946 27.9632485680 40 0.0026902454 27.9659388134 41 0.0024843239 27.9684231374 42 0.0022694196 27.9706925569 43 0.0022307549 27.9729233118 44 0.0017610485 27.9746843603 45 0.0015600054 27.9762443657 46 0.0014873146 27.9777316803 47 0.0014790337 27.9792107141 48 0.0013659778 27.9805766919 49 0.0013075207 27.9818842126 50 0.0012093156 27.9830935282 51 0.0010044180 27.9840979462 52 0.0009775058 27.9850754520 53 0.0008974994 27.9859729514 54 0.0008344427 27.9868073941 55 0.0007856560 27.9875930501 56 0.0007840194 27.9883770695 57 0.0007080897 27.9890851592 58 0.0006390529 27.9897242121 59 0.0005310490 27.9902552611 60 0.0005277586 27.9907830197 61 0.0004823924 27.9912654121 62 0.0004784095 27.9917438216 63 0.0004743699 27.9922181915 64 0.0004699733 27.9926881648 65 0.0004551730 27.9931433377 66 0.0003767681 27.9935201059 67 0.0003566635 27.9938767694 68 0.0003370730 27.9942138424 69 0.0003188113 27.9945326537 70 0.0003165822 27.9948492359 71 0.0003013993 27.9951506351 72 0.0002861572 27.9954367923 73 0.0002826248 27.9957194171 74 0.0002692051 27.9959886222 75 0.0002517092 27.9962403314 76 0.0002430055 27.9964833368 77 0.0001779494 27.9966612862 78 0.0001751158 27.9968364020 79 0.0001674065 27.9970038085 80 0.0001671086 27.9971709171 81 0.0001587552 27.9973296723 82 0.0001582646 27.9974879369 83 0.0001368119 27.9976247488 84 0.0001367340 27.9977614828 85 0.0001349713 27.9978964541 86 0.0001232848 27.9980197389 87 0.0001188728 27.9981386117 88 0.0001164965 27.9982551082 89 0.0001078913 27.9983629995 90 0.0001057602 27.9984687597 91 0.0001053758 27.9985741355 92 0.0000966023 27.9986707378 93 0.0000933817 27.9987641195 94 0.0000890862 27.9988532057 95 0.0000735078 27.9989267135 96 0.0000683483 27.9989950618 97 0.0000619084 27.9990569702 98 0.0000606445 27.9991176147 99 0.0000583612 27.9991759759 100 0.0000547002 27.9992306762 101 0.0000491512 27.9992798274 102 0.0000490303 27.9993288577 103 0.0000488833 27.9993777410 104 0.0000467953 27.9994245363 105 0.0000449506 27.9994694868 106 0.0000431333 27.9995126201 107 0.0000372552 27.9995498753 108 0.0000355221 27.9995853974 109 0.0000350404 27.9996204377 110 0.0000343311 27.9996547688 111 0.0000331175 27.9996878863 112 0.0000324822 27.9997203685 113 0.0000317325 27.9997521010 114 0.0000314051 27.9997835061 115 0.0000285127 27.9998120188 116 0.0000284991 27.9998405179 117 0.0000275967 27.9998681147 118 0.0000232450 27.9998913597 119 0.0000175238 27.9999088835 120 0.0000155353 27.9999244188 121 0.0000150146 27.9999394334 122 0.0000130100 27.9999524434 123 0.0000098601 27.9999623034 124 0.0000083107 27.9999706141 125 0.0000079986 27.9999786127 126 0.0000075950 27.9999862077 127 0.0000073512 27.9999935589 128 0.0000064411 28.0000000000 ======== ================ ================ .. >>>>> [ RES MEM : 4.186993 GB ] [ VIRT MEM : 9.258179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 242.697363 s ] [ CPU TIME: 5870.453330 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 4.186993 GB ] [ VIRT MEM : 9.258179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 242.698181 s ] [ CPU TIME: 5870.512032 s ] <<<<< .. * Saved determinants 1 Wall time: 0:04:07