diff --git a/CC_cc-pvdz.txt b/Data/CC_cc-pvdz.txt similarity index 99% rename from CC_cc-pvdz.txt rename to Data/CC_cc-pvdz.txt index 2542979..a11cbab 100644 --- a/CC_cc-pvdz.txt +++ b/Data/CC_cc-pvdz.txt @@ -175,7 +175,7 @@ CC3 -231.581387684239189 -0.859142698599615 CC4 -231.582831060510870 -0.860586074871286 CCSD -231.544033762253434 -0.821788776613854 CCSDT -231.580171299040643 -0.857926313401076 -CCSDTQ +CCSDTQ -231.582610176865614 -0.860365191225800 CCSD(T) -231.5797739 -0.8575289144 ======== @@ -296,7 +296,7 @@ CC3 -263.612018090419497 -0.898365293520950 CC4 -263.612916665641080 -0.899263868742531 CCSD -263.571629105471231 -0.857976308572695 CCSDT -263.609733227090373 -0.896080430191809 -CCSDTQ +CCSDTQ -263.612628875418693 -0.898976078520330 CCSD(T) -263.6098782 -0.8962254031 ========= diff --git a/Data/benzene_cc-pvdz.dat b/Data/benzene_cc-pvdz.dat new file mode 100644 index 0000000..96b349a --- /dev/null +++ b/Data/benzene_cc-pvdz.dat @@ -0,0 +1,25 @@ + 5 -230.72083651 -231.41203088 0.00000000 -231.29473871 0.00000000 + 5 -230.75163842 -231.40279551 0.00000000 -231.29884777 0.00000000 + 10 -230.78567219 -231.39803075 0.00000000 -231.30609436 0.00000000 + 20 -230.82133770 -231.39776468 0.00000000 -231.31724729 0.00000000 + 40 -230.85793621 -231.40238847 0.00000000 -231.33060240 0.00000000 + 80 -230.89192992 -231.40133415 0.00000000 -231.33899126 0.00000000 + 160 -230.92410634 -231.40337801 0.00000000 -231.34864833 0.00000000 + 320 -230.97261253 -231.40288990 0.00000000 -231.35937339 0.00000000 + 640 -231.02580092 -231.40656862 0.00000000 -231.37311490 0.00000000 + 1280 -231.08348423 -231.41296798 0.00034900 -231.38847330 0.00032305 + 2560 -231.13913946 -231.42359457 0.00014761 -231.40592300 0.00013844 + 5120 -231.20284174 -231.43885239 0.00023303 -231.42723362 0.00022156 + 10240 -231.26254314 -231.45465958 0.00023095 -231.44749222 0.00022234 + 20480 -231.31467270 -231.47003852 0.00028328 -231.46573521 0.00027543 + 40960 -231.35324560 -231.48362488 0.00022493 -231.48084856 0.00022014 + 81920 -231.38070779 -231.49398596 0.00017940 -231.49204648 0.00017633 + 163840 -231.39954633 -231.50152329 0.00017329 -231.50003954 0.00017077 + 327680 -231.41187788 -231.50708860 0.00015443 -231.50584519 0.00015242 + 655360 -231.41917176 -231.51018106 0.00015376 -231.50906750 0.00015188 + 1310720 -231.42316957 -231.51217994 0.00016157 -231.51112453 0.00015966 + 2621440 -231.42550380 -231.51317814 0.00016711 -231.51215552 0.00016516 + 5242880 -231.42759738 -231.51410869 0.00016995 -231.51311454 0.00016799 + 10485760 -231.42990725 -231.51483805 0.00016966 -231.51387945 0.00016774 + 20971520 -231.43276347 -231.51607864 0.00016286 -231.51515766 0.00016106 + 41942967 -231.43743865 -231.51831466 0.00015944 -231.51744905 0.00015773 diff --git a/Data/extract_data.ml b/Data/extract_data.ml new file mode 100644 index 0000000..0022d0f --- /dev/null +++ b/Data/extract_data.ml @@ -0,0 +1,91 @@ +let read_file filename = + let ic = open_in filename in + let rec aux accu = + try + let new_accu = + (input_line ic) :: accu + in + aux new_accu + with End_of_file -> + (close_in ic; List.rev accu) + in + aux [] + + +let rec find_x x = function + | [] -> [] + | line :: rest -> + let line = String.trim line in + match String.split_on_char ' ' line with + | x_test :: _ -> + if x_test = x then line :: rest + else find_x x rest + | _ -> find_x x rest + +let get find_x conversion lines = + match find_x lines with + | line :: rest -> + begin + match String.split_on_char '=' line with + | _ :: n :: _ -> conversion @@ String.trim n, rest + | _ -> raise Exit + end + | [] -> raise Exit + +let read_float x = + match String.split_on_char ' ' x with + | x :: _ -> float_of_string x + | [] -> invalid_arg x + + +let find_summary = find_x "N_det" +let get_ndet = get find_summary int_of_string + +let find_nstates = find_x "N_states" +let get_nstates = get find_nstates int_of_string + +let find_nsop = find_x "N_sop" +let get_nsop = get find_nsop int_of_string + +let find_variance = find_x "Variance" +let get_variance = get find_variance read_float + +let find_pt2 = find_x "PT2" +let get_pt2 = get find_pt2 read_float + +let find_rpt2 = find_x "rPT2" +let get_rpt2 = get find_rpt2 read_float + +let find_e = find_x "E" +let get_e = get find_e float_of_string + + +let rec read_block lines = + let ndet, lines = get_ndet lines in + let nstates, lines = get_nstates lines in + let nsop, lines = get_nsop lines in + Printf.printf "%10d %10d" ndet nsop ; + let rec aux lines = function + | 0 -> (Printf.printf "\n%!" ; lines) + | n -> ( + let e, lines = get_e lines in + let variance, lines = get_variance lines in + let pt2, lines = get_pt2 lines in + let rpt2, lines = get_rpt2 lines in + Printf.printf " %16.10e %16.10f %16.10f" pt2 rpt2 e; + aux lines (n-1) ) + in + aux lines nstates + +let rec read_blocks lines = + try + let lines = read_block lines in + read_blocks lines + with Exit -> () + +let () = + Array.iteri (fun i fname -> + if i = 0 then () else + let lines = read_file fname in + read_blocks lines) Sys.argv + diff --git a/Data/furan_cc-pvdz.dat b/Data/furan_cc-pvdz.dat new file mode 100644 index 0000000..3416028 --- /dev/null +++ b/Data/furan_cc-pvdz.dat @@ -0,0 +1,25 @@ + 5 -228.64153039 -229.29144982 0.00000000 -229.19136913 0.00000000 + 5 -228.67292343 -229.28442281 0.00000000 -229.19616413 0.00000000 + 10 -228.70550638 -229.28199633 0.00000000 -229.20362106 0.00000000 + 20 -228.73864776 -229.27755161 0.00000000 -229.21042163 0.00000000 + 40 -228.77077964 -229.27627788 0.00000000 -229.21717389 0.00000000 + 80 -228.80894542 -229.27664788 0.00000000 -229.22656079 0.00000000 + 160 -228.85349205 -229.27477936 0.00000000 -229.23440266 0.00000000 + 320 -228.90165500 -229.27561600 0.00000000 -229.24437035 0.00000000 + 640 -228.95978744 -229.27939852 0.00000000 -229.25693145 0.00000000 + 1280 -229.01866929 -229.28592587 0.00015368 -229.27054108 0.00014483 + 2560 -229.07314406 -229.29686626 0.00006704 -229.28654887 0.00006395 + 5120 -229.12802968 -229.31012059 0.00015656 -229.30372437 0.00015106 + 10240 -229.17487038 -229.32247674 0.00017874 -229.31857580 0.00017401 + 20480 -229.21336887 -229.33380791 0.00030985 -229.33141922 0.00030370 + 40960 -229.24195892 -229.34411161 0.00017332 -229.34253158 0.00017064 + 81920 -229.26306500 -229.35180566 0.00014074 -229.35069417 0.00013898 + 163840 -229.27773871 -229.35795333 0.00013737 -229.35709333 0.00013590 + 327680 -229.28709371 -229.36173195 0.00012037 -229.36101288 0.00011921 + 655360 -229.29245310 -229.36387092 0.00012213 -229.36322250 0.00012102 + 1310720 -229.29538913 -229.36531245 0.00011637 -229.36469566 0.00011534 + 2621440 -229.29667693 -229.36568404 0.00013216 -229.36508341 0.00013101 + 5242880 -229.29795750 -229.36598692 0.00013014 -229.36540311 0.00012902 + 10485760 -229.29946886 -229.36720518 0.00013314 -229.36662801 0.00013201 + 20971320 -229.30172218 -229.36780936 0.00013202 -229.36725985 0.00013092 + 41919613 -229.30539838 -229.36943114 0.00012907 -229.36891636 0.00012803 diff --git a/Manuscript/Ec.tex b/Manuscript/Ec.tex index 131ae56..6fd6e04 100644 --- a/Manuscript/Ec.tex +++ b/Manuscript/Ec.tex @@ -146,7 +146,7 @@ We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for \hline CCSD & $-231.5440$ & $-821.8$ & $-263.5640$ & $-861.0$ & $-263.5347$ & $-864.9$ & $-247.5559$ & $-840.7$ & $-263.5716$ & $-858.0$ & $-295.5248$ & $-909.1$ & $-279.5911$ & $-873.8$ \\ CCSDT & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\ - CCSDTQ & & & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & & & $-295.5712$ & $-955.4$ & $-279.6331$ & $-915.8$ \\ + CCSDTQ & $-231.5826$ & $-860.4$ & $-263.6053$ & $-902.3$ & $-263.5770$ & $-907.1$ & & & $-263.6126$ & $-899.0$ & $-295.5712$ & $-955.4$ & $-279.6331$ & $-915.8$ \\ \hline CCSD(T) & $-231.5798$ & $-857.5$ & $-263.6024$ & $-899.4$ & $-263.5740$ & $-904.1$ & $-247.5929$ & $-877.7$ & $-263.6099$ & $-896.2$ & $-295.5680$ & $-952.2$ & $-279.6305$ & $-913.1$ \\ \hline diff --git a/benzene/cc-pvdz/benzene.localized.nofci.out b/benzene/cc-pvdz/benzene.localized.nofci.out index 954ab8a..dcd6376 100644 --- a/benzene/cc-pvdz/benzene.localized.nofci.out +++ b/benzene/cc-pvdz/benzene.localized.nofci.out @@ -4400,3 +4400,303 @@ Iter Energy S^2 Residual ===== ================ =========== =========== 1 -231.4327634693 0.005264 0.551E-03 2 -231.4372846158 0.006340 0.534E-04 + 3 -231.4374200141 0.006507 0.104E-04 + 4 -231.4374361301 0.006556 0.518E-06 + 5 -231.4374382506 0.006562 0.556E-07 + 6 -231.4374385680 0.006564 0.125E-07 + 7 -231.4374386330 0.006565 0.295E-08 + 8 -231.4374386482 0.006565 0.620E-09 + 9 -231.4374386514 0.006565 0.140E-09 + 10 -231.4374386521 0.006565 0.338E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 73.969978 GB ] [ VIRT MEM : 101.933014 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302308.227986 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 33.032570 GB ] [ VIRT MEM : 53.495495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302312.220949 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -231.4374386521179 +* S^2 of state 1 0.6564854451755553E-02 +* Saved determinants 41942967 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 30.722668 GB ] [ VIRT MEM : 45.875984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302801.129950 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41928531 + +.. >>>>> [ RES MEM : 30.722668 GB ] [ VIRT MEM : 45.875984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302801.220864 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41928531 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4374386521179 + +.. >>>>> [ RES MEM : 37.288967 GB ] [ VIRT MEM : 51.504250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302838.316246 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41928531 + +.. >>>>> [ RES MEM : 37.288967 GB ] [ VIRT MEM : 51.504250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302838.403131 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41928531 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 42670581 +* Number of fragmented tasks 12385 +* Number of threads for PT2 72 +* Memory (Gb) 45.22153195876628 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5166011813 0.195E-02 0.6045804863 0.0106441053 5036.6945 + 4 -231.5168369843 0.128E-02 0.6069996124 0.0106539065 6135.5859 + 5 -231.5175961420 0.133E-02 0.6143823297 0.0107306414 7121.9094 + 6 -231.5177365254 0.108E-02 0.6143059917 0.0107677295 8203.6928 + 7 -231.5180780014 0.968E-03 0.6179613935 0.0108004577 8969.7188 + 8 -231.5185526755 0.964E-03 0.6231192152 0.0108458245 9848.2479 + 9 -231.5180991176 0.880E-03 0.6195823764 0.0107808027 10707.1338 + 10 -231.5179800848 0.806E-03 0.6185312326 0.0107651866 10852.7810 + 11 -231.5182084922 0.751E-03 0.6205199310 0.0107960691 11094.0225 + 12 -231.5184013838 0.712E-03 0.6222492855 0.0108203684 11715.5540 + 13 -231.5182241083 0.678E-03 0.6209402108 0.0107981471 11991.1326 + 14 -231.5187319701 0.813E-03 0.6256191663 0.0108563513 12569.1287 + 15 -231.5190975048 0.852E-03 0.6290695228 0.0108988381 13072.7545 + 16 -231.5189422415 0.812E-03 0.6279480614 0.0108753647 13506.7089 + 18 -231.5190705599 0.737E-03 0.6287556003 0.0108939757 13859.2592 + 19 -231.5189315388 0.711E-03 0.6275759163 0.0108792330 14501.3372 + 20 -231.5186975277 0.709E-03 0.6256495785 0.0108504933 15311.6568 + 21 -231.5186443760 0.676E-03 0.6252595141 0.0108429689 15466.1529 + 22 -231.5184689644 0.669E-03 0.6237766028 0.0108218967 15645.2291 + 23 -231.5182210631 0.688E-03 0.6216886428 0.0107939125 15833.9944 + 24 -231.5183174809 0.665E-03 0.6221518683 0.0108102002 16218.9319 + 25 -231.5183092289 0.638E-03 0.6219501601 0.0108110081 16455.8320 + 26 -231.5182160233 0.620E-03 0.6207711616 0.0108059310 16529.7772 + 27 -231.5181974486 0.596E-03 0.6200894552 0.0108116539 17215.7869 + 28 -231.5182447091 0.576E-03 0.6204734074 0.0108174023 17883.1160 + 29 -231.5183425039 0.554E-03 0.6211727995 0.0108311105 18387.2963 + 30 -231.5183393790 0.535E-03 0.6213298053 0.0108266972 18983.4662 + 31 -231.5183641876 0.518E-03 0.6216488419 0.0108292572 19120.2734 + 32 -231.5183143164 0.504E-03 0.6210212436 0.0108265095 19582.4389 + 33 -231.5183457823 0.497E-03 0.6214008259 0.0108270597 19865.4609 + 34 -231.5182848778 0.486E-03 0.6209494027 0.0108179986 20480.1267 + 35 -231.5183016697 0.472E-03 0.6209663575 0.0108204951 20820.6558 + 36 -231.5184182021 0.473E-03 0.6219596368 0.0108346509 20970.8564 + 37 -231.5183269163 0.469E-03 0.6209971888 0.0108262407 21087.0400 + 38 -231.5183887910 0.461E-03 0.6216668775 0.0108320499 21421.1169 + 39 -231.5183408556 0.451E-03 0.6211468058 0.0108274727 21447.4800 + 40 -231.5182304812 0.443E-03 0.6203143692 0.0108119717 22059.5029 + 41 -231.5181347233 0.442E-03 0.6194677034 0.0108005107 22101.1881 + 42 -231.5181125190 0.432E-03 0.6192903526 0.0107971620 22595.9414 + 43 -231.5181322183 0.422E-03 0.6195106559 0.0107982979 23137.6879 + 44 -231.5181245189 0.412E-03 0.6195567402 0.0107959832 23653.1729 + 46 -231.5181457108 0.389E-03 0.6199120004 0.0107968631 23767.5350 + 47 -231.5181762626 0.382E-03 0.6200373939 0.0108024425 24019.0979 + 48 -231.5181239780 0.378E-03 0.6196424220 0.0107946425 24189.1050 + 49 -231.5181508377 0.352E-03 0.6198009436 0.0107985496 24390.9226 + 50 -231.5181668084 0.341E-03 0.6198556784 0.0108012976 24705.4241 + 51 -231.5181836934 0.335E-03 0.6199366542 0.0108044920 24838.5232 + 52 -231.5181364015 0.332E-03 0.6196906323 0.0107968834 25058.0720 + 53 -231.5181445847 0.325E-03 0.6199539690 0.0107948447 25495.1137 + 55 -231.5180995590 0.318E-03 0.6195802100 0.0107893735 25623.3388 + 56 -231.5180885521 0.320E-03 0.6195418235 0.0107868317 26039.7834 + 58 -231.5181817602 0.316E-03 0.6201834156 0.0108003635 26057.9962 + 59 -231.5181146584 0.317E-03 0.6195847823 0.0107926277 26281.4912 + 61 -231.5181005035 0.317E-03 0.6195041811 0.0107910196 26360.1530 + 62 -231.5181448502 0.315E-03 0.6198779448 0.0107961425 26692.6732 + 63 -231.5181371365 0.310E-03 0.6197716748 0.0107953520 26801.8911 + 64 -231.5181472858 0.306E-03 0.6198196250 0.0107969062 27070.6250 + 65 -231.5181880600 0.304E-03 0.6202886783 0.0108007720 27260.0842 + 67 -231.5181360147 0.297E-03 0.6198112575 0.0107950731 27296.4431 + 69 -231.5182727092 0.282E-03 0.6212769684 0.0108079810 27474.6988 + 70 -231.5183151423 0.281E-03 0.6216191736 0.0108132684 27729.9259 + 71 -231.5183305313 0.277E-03 0.6217575995 0.0108147901 27787.8880 + 72 -231.5183358049 0.274E-03 0.6216763433 0.0108169980 28170.9109 + 73 -231.5183436054 0.270E-03 0.6218245723 0.0108166234 28319.6167 + 75 -231.5183900752 0.260E-03 0.6221254188 0.0108238210 28325.8268 + 76 -231.5183683788 0.257E-03 0.6219297377 0.0108212740 28366.2036 + 77 -231.5183775271 0.254E-03 0.6219621035 0.0108230027 28576.4916 + 78 -231.5183937968 0.251E-03 0.6221376034 0.0108245937 28807.5100 + 80 -231.5183743218 0.247E-03 0.6219964928 0.0108216632 29022.3452 + 81 -231.5183385261 0.246E-03 0.6216219095 0.0108184125 29104.7209 + 82 -231.5183213891 0.240E-03 0.6214119680 0.0108172529 29282.7529 + 83 -231.5183473887 0.239E-03 0.6216526254 0.0108204380 29314.9745 + 84 -231.5183725790 0.237E-03 0.6217978632 0.0108243113 29495.0869 + 85 -231.5184114961 0.238E-03 0.6221626100 0.0108284746 29601.1490 + 86 -231.5184228744 0.235E-03 0.6222666081 0.0108296946 29786.2591 + 87 -231.5184565225 0.229E-03 0.6224461053 0.0108354734 29971.0947 + 88 -231.5184330367 0.227E-03 0.6222138906 0.0108331798 29975.9379 + 89 -231.5184239737 0.225E-03 0.6220243296 0.0108336246 30149.0709 + 90 -231.5184179477 0.223E-03 0.6219548713 0.0108328962 30201.0874 + 91 -231.5183965334 0.221E-03 0.6218091101 0.0108295236 30380.2383 + 92 -231.5184058691 0.219E-03 0.6219261446 0.0108298481 30502.0039 + 93 -231.5183979948 0.217E-03 0.6218585032 0.0108288212 30642.9383 + 94 -231.5184452603 0.211E-03 0.6223300872 0.0108338168 30944.0700 + 97 -231.5185003777 0.208E-03 0.6228323903 0.0108406687 31042.2241 + 98 -231.5185288824 0.208E-03 0.6231121138 0.0108433638 31141.9211 + 100 -231.5184976858 0.206E-03 0.6227950965 0.0108403153 31308.5440 + 103 -231.5183441036 0.197E-03 0.6215841152 0.0108205146 31542.1059 + 104 -231.5183363466 0.195E-03 0.6215526137 0.0108192329 31746.1423 + 105 -231.5183184888 0.194E-03 0.6213630684 0.0108174383 31948.9643 + 107 -231.5183429381 0.196E-03 0.6217332226 0.0108184843 32010.1669 + 108 -231.5183158665 0.191E-03 0.6213782589 0.0108172625 32056.8629 + 109 -231.5182958572 0.191E-03 0.6211869772 0.0108151926 32160.9993 + 110 -231.5182964076 0.189E-03 0.6212019009 0.0108149397 32223.0016 + 111 -231.5182788884 0.188E-03 0.6209913937 0.0108137114 32386.3707 + 112 -231.5182702956 0.187E-03 0.6209140977 0.0108126382 32457.9826 + 113 -231.5182886801 0.186E-03 0.6210856723 0.0108149649 32585.1290 + 114 -231.5183412417 0.192E-03 0.6215745039 0.0108207414 32861.5790 + 115 -231.5183318147 0.190E-03 0.6214793228 0.0108196759 32903.9956 + 117 -231.5183213238 0.186E-03 0.6213965859 0.0108187477 32909.9819 + 118 -231.5183155919 0.185E-03 0.6213536002 0.0108177744 33057.0261 + 119 -231.5183036601 0.184E-03 0.6212462964 0.0108164266 33106.3167 + 120 -231.5182835456 0.183E-03 0.6210285996 0.0108145333 33251.1368 + 121 -231.5182730220 0.182E-03 0.6209337622 0.0108133554 33253.9502 + 122 -231.5182433375 0.183E-03 0.6206268323 0.0108103228 33448.1639 + 123 -231.5182423350 0.182E-03 0.6206003158 0.0108104148 33638.8373 + 124 -231.5182507591 0.180E-03 0.6206211629 0.0108124218 33848.3055 + 125 -231.5182491653 0.179E-03 0.6206205044 0.0108118310 33995.9165 + 126 -231.5182313232 0.180E-03 0.6204521925 0.0108103523 34162.7940 + 127 -231.5182605033 0.181E-03 0.6207489988 0.0108130983 34237.2553 + 128 -231.5182495277 0.180E-03 0.6206538585 0.0108116244 34431.2601 + 129 -231.5182324213 0.179E-03 0.6204630386 0.0108100580 34460.2369 + 131 -231.5182062023 0.179E-03 0.6201745827 0.0108076590 34665.8752 + 134 -231.5183361552 0.182E-03 0.6214233607 0.0108214119 34849.0476 + 135 -231.5183432119 0.180E-03 0.6215115765 0.0108218445 34900.7291 + 136 -231.5183599706 0.180E-03 0.6216460195 0.0108239516 35069.8295 + 137 -231.5183600420 0.179E-03 0.6216559821 0.0108240283 35204.8357 + 138 -231.5183405458 0.178E-03 0.6214681497 0.0108219814 35398.0979 + 139 -231.5183534932 0.178E-03 0.6216122234 0.0108229459 35410.0724 + 140 -231.5183537078 0.176E-03 0.6215547870 0.0108237418 35455.5152 + 141 -231.5183665869 0.176E-03 0.6216434299 0.0108254425 35602.7008 + 142 -231.5183751148 0.175E-03 0.6216943171 0.0108269028 35720.7178 + 143 -231.5183851018 0.174E-03 0.6217943209 0.0108279789 35845.8239 + 144 -231.5183650777 0.174E-03 0.6215869797 0.0108260324 35913.8106 + 145 -231.5183432901 0.175E-03 0.6213804791 0.0108237062 36015.6583 + 146 -231.5183565242 0.174E-03 0.6215015002 0.0108252080 36106.9348 + 147 -231.5183499301 0.173E-03 0.6214394024 0.0108243871 36257.6039 + 148 -231.5183509434 0.172E-03 0.6214337846 0.0108247143 36428.9948 + 149 -231.5183564936 0.171E-03 0.6215236545 0.0108247531 36460.9918 + 150 -231.5183408905 0.167E-03 0.6214947936 0.0108213418 36476.0936 + 151 -231.5183291386 0.166E-03 0.6213650924 0.0108203451 36751.5778 + 152 -231.5183389364 0.166E-03 0.6214650394 0.0108214916 36819.8849 + 153 -231.5183271148 0.165E-03 0.6213456583 0.0108203061 36982.8709 + 154 -231.5183199919 0.164E-03 0.6212433508 0.0108199829 37148.2820 + 155 -231.5183281975 0.163E-03 0.6213361119 0.0108207233 37278.4129 + 156 -231.5183203892 0.162E-03 0.6212809081 0.0108195903 37379.9283 + 157 -231.5183175151 0.160E-03 0.6212556060 0.0108192142 37528.4081 + 158 -231.5183146637 0.159E-03 0.6212454830 0.0108187129 37637.7772 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 37.646820 GB ] [ VIRT MEM : 51.413654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 340637.709812 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41928531 + +.. >>>>> [ RES MEM : 37.646820 GB ] [ VIRT MEM : 51.413654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 340637.800906 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41928531 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8993838120037954 + +Summary at N_det = 41942967 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.43743865 +# PT2 -0.08087601 0.00015944 +# rPT2 -0.08001040 0.00015773 +# +# E+PT2 -231.51831466 0.00015944 +# E+rPT2 -231.51744905 0.00015773 +# ============ ============================= + + N_det = 41942967 + N_states = 1 + + * State 1 + < S^2 > = 6.564854451755553E-003 + E = -231.437438652118 + Variance = 0.621245483036951 + PT norm = 0.104013042165608 + PT2 = -8.087601158293722E-002 + rPT2 = -8.001040201131919E-002 + E+PT2 = -231.518314663701 +/- 1.594391908823730E-004 + E+rPT2 = -231.517449054129 +/- 1.577327258006067E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.246929710769 + Vee = 278.708279861240 + Vecp = 0.000000000000000E+000 + T = 231.221392636564 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0824 -231.59435831 + -0.0840 -231.58988925 + -0.0855 -231.58126240 + -0.0867 -231.57952944 + -0.0880 -231.57898515 + -0.0899 -231.58194083 + -0.0940 -231.58293908 + =========== =================== + +* Number of unique beta determinants 5356566 +* Number of unique alpha determinants 5423556 + +.. >>>>> [ RES MEM : 50.963902 GB ] [ VIRT MEM : 66.597164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414873.018948 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83885910 +* Number of threads for diagonalization 72 +* Memory(Gb) 114.7719204910100 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4374386522 0.006565 0.113E-02 + 2 -231.4467343141 0.008305 0.189E-03 + 3 -231.4470845092 0.008661 0.265E-04 + 4 -231.4471368146 0.008803 0.182E-05 + 5 -231.4471450482 0.008826 0.322E-06 + 6 -231.4471469777 0.008827 0.968E-07 diff --git a/benzene/cc-pvdz/benzene.restart.nofci.out b/benzene/cc-pvdz/benzene.restart.nofci.out new file mode 100644 index 0000000..3a2b722 --- /dev/null +++ b/benzene/cc-pvdz/benzene.restart.nofci.out @@ -0,0 +1,635 @@ +Date: 27/11/2020 11:25:47 +=============== +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 : benzene.restart + + +Task server running : tcp://172.28.1.118:41279 +* mo_num 114 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035778 s ] [ CPU TIME: 1.959941 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037969 s ] [ CPU TIME: 2.072153 s ] <<<<< .. + +* N_int 2 + MO map initialized: 21487290 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061343 s ] [ CPU TIME: 3.284329 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094223 s ] [ CPU TIME: 5.046322 s ] <<<<< .. + + AO map initialized : 26357430 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117669 s ] [ CPU TIME: 6.381231 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019939 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121540 s ] [ CPU TIME: 6.617449 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019974 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126479 s ] [ CPU TIME: 6.898765 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130820 s ] [ CPU TIME: 7.144232 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135289 s ] [ CPU TIME: 7.424780 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136367 s ] [ CPU TIME: 7.494190 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021431 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.245315 s ] [ CPU TIME: 12.825053 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021854 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.248393 s ] [ CPU TIME: 12.852167 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021885 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.254737 s ] [ CPU TIME: 13.242542 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021896 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.257929 s ] [ CPU TIME: 13.450553 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 160.661808013916 MB + Number of AO integrals : 13722502 + cpu time : 523.935912000000 s + wall time : 8.42775106430054 s ( x 62.1679387540719 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.177414 GB ] [ VIRT MEM : 5.305397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.603319 s ] [ CPU TIME: 531.855540 s ] <<<<< .. + + Buffers : 51.06487 MB / core + 8.333333 % in 5.93230700492859 s 290.131484985352 MB + Molecular integrals provided: + Size of MO map 285.356323242188 MB + Number of MO integrals: 14799155 + cpu time : 501.047383000000 s + wall time : 8.81102108955383 s ( x 56.8659838522043 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.113537 GB ] [ VIRT MEM : 6.310398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.378232 s ] [ CPU TIME: 1032.670565 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.113537 GB ] [ VIRT MEM : 6.310398 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.417928 s ] [ CPU TIME: 1035.364243 s ] <<<<< .. + +* Number of determinants 41942967 +* Dimension of the psi arrays 41942967 + Read psi_coef 41942967 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.736610 GB ] [ VIRT MEM : 6.935406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.330834 s ] [ CPU TIME: 1826.758995 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.736610 GB ] [ VIRT MEM : 6.935406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.331474 s ] [ CPU TIME: 1826.759467 s ] <<<<< .. + + Read psi_det +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 4.236927 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.367027 s ] [ CPU TIME: 4840.390496 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.237000 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.481796 s ] [ CPU TIME: 4846.229993 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 4.237000 GB ] [ VIRT MEM : 9.435413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 356.482635 s ] [ CPU TIME: 4846.287746 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.483292 GB ] [ VIRT MEM : 10.685417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 360.984818 s ] [ CPU TIME: 5034.226509 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.080535 s ] [ CPU TIME: 5040.979605 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.089481 s ] [ CPU TIME: 5041.613655 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.131487 s ] [ CPU TIME: 5044.589642 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.134039 s ] [ CPU TIME: 5044.770540 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.507965 GB ] [ VIRT MEM : 10.706944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.147943 s ] [ CPU TIME: 5045.755677 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 3576006 +* Number of unique alpha determinants 3614469 +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 12.750416 GB ] [ VIRT MEM : 20.454105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.302540 s ] [ CPU TIME: 5627.098501 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 12.750652 GB ] [ VIRT MEM : 20.454105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.324503 s ] [ CPU TIME: 5628.655405 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 12.752594 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.449875 s ] [ CPU TIME: 5636.723846 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 12.752594 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.450730 s ] [ CPU TIME: 5636.784142 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 12.752995 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.461461 s ] [ CPU TIME: 5637.537475 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 12.752995 GB ] [ VIRT MEM : 20.520325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 392.476138 s ] [ CPU TIME: 5638.561971 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18146.716562 s ] [ CPU TIME: 1205737.667761 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18146.744969 s ] [ CPU TIME: 1205737.668826 s ] <<<<< .. + +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18146.817247 s ] [ CPU TIME: 1205737.670345 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18146.817524 s ] [ CPU TIME: 1205737.670563 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798185608473 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 15.326572 GB ] [ VIRT MEM : 26.494427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18146.878238 s ] [ CPU TIME: 1205737.672090 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18149.292224 s ] [ CPU TIME: 1205778.909959 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18149.328860 s ] [ CPU TIME: 1205778.910698 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.670597 GB ] [ VIRT MEM : 28.838196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18149.370681 s ] [ CPU TIME: 1205778.912150 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 18.920631 GB ] [ VIRT MEM : 30.088200 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18150.325070 s ] [ CPU TIME: 1205779.853548 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18151.593547 s ] [ CPU TIME: 1205870.894454 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18151.623326 s ] [ CPU TIME: 1205873.004400 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18151.645204 s ] [ CPU TIME: 1205874.554355 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.227612 GB ] [ VIRT MEM : 30.400703 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18151.645576 s ] [ CPU TIME: 1205874.581364 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41942967 +* Number of threads for diagonalization 72 +* Memory(Gb) 66.30273018032312 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4374386521 0.006565 0.338E-10 + 2 -231.4374386523 0.006565 0.121E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.858036 GB ] [ VIRT MEM : 78.557899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53592.005389 s ] [ CPU TIME: 3599496.559910 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.920677 GB ] [ VIRT MEM : 30.120380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53594.219560 s ] [ CPU TIME: 3599503.505670 s ] <<<<< .. + +* Energy of state 1 -231.4374386522564 +* S^2 of state 1 0.6564858179610653E-02 +* Saved determinants 41942967 +-------------------------------------------------------------------------------- +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.358463 GB ] [ VIRT MEM : 28.558880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54059.212208 s ] [ CPU TIME: 3603657.710186 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.358463 GB ] [ VIRT MEM : 28.558880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54059.264825 s ] [ CPU TIME: 3603657.710900 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54078.950267 s ] [ CPU TIME: 3604088.843516 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54078.974203 s ] [ CPU TIME: 3604090.534110 s ] <<<<< .. + +* Number of generators 41928531 + +.. >>>>> [ RES MEM : 15.161163 GB ] [ VIRT MEM : 21.016567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54079.065454 s ] [ CPU TIME: 3604097.088087 s ] <<<<< .. + +* Number of selectors 41928531 +* Number of comb teeth 100 +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4374386522564 + +.. >>>>> [ RES MEM : 26.412098 GB ] [ VIRT MEM : 32.269875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54107.892962 s ] [ CPU TIME: 3605335.545224 s ] <<<<< .. + +* Number of generators 41928531 + +.. >>>>> [ RES MEM : 26.412098 GB ] [ VIRT MEM : 32.269875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54107.980296 s ] [ CPU TIME: 3605335.632338 s ] <<<<< .. + +* Number of selectors 41928531 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 42670581 +* Number of fragmented tasks 12385 +* Number of threads for PT2 72 +* Memory (Gb) 45.22153195876628 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= +* Number of virtual MOs 0 +* Number of active MOs 108 + 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 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 52.810612 GB ] [ VIRT MEM : 58.700779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 54249.476026 s ] [ CPU TIME: 3606861.972906 s ] <<<<< .. + + 3 -231.5172565633 0.406E-03 0.6115476823 0.0107034870 5005.4436 + 4 -231.5173125110 0.279E-03 0.6121703179 0.0106941931 6097.7633 + 5 -231.5178089165 0.673E-03 0.6175964915 0.0107388876 7057.2226 + 6 -231.5179183736 0.540E-03 0.6171355474 0.0107750328 8135.2676 + 7 -231.5183272570 0.633E-03 0.6216775461 0.0108124793 8840.8934 + 8 -231.5186645590 0.645E-03 0.6256875096 0.0108410946 9746.6453 + 9 -231.5180980548 0.714E-03 0.6209811994 0.0107635018 10579.6840 + 10 -231.5182542854 0.647E-03 0.6227075773 0.0107759275 10695.0867 + 11 -231.5185249536 0.639E-03 0.6250424612 0.0108121170 10974.3735 + 12 -231.5186538264 0.597E-03 0.6260635520 0.0108307902 11684.6959 + 13 -231.5184531051 0.585E-03 0.6242188563 0.0108095717 11850.6248 + 14 -231.5188806953 0.695E-03 0.6279654832 0.0108611093 12482.3416 + 15 -231.5192337110 0.743E-03 0.6315374711 0.0108995590 12997.6909 + 16 -231.5190906542 0.709E-03 0.6305455227 0.0108771190 13167.4299 + 17 -231.5192265575 0.680E-03 0.6312791520 0.0108998495 13307.4379 + 18 -231.5192585727 0.637E-03 0.6314724412 0.0109036828 13696.6693 + 19 -231.5191922454 0.606E-03 0.6310841288 0.0108955440 14412.5987 + 20 -231.5189849418 0.607E-03 0.6293307072 0.0108698542 15194.3835 + 21 -231.5189656611 0.577E-03 0.6291701641 0.0108671926 15433.1758 + 22 -231.5187651849 0.587E-03 0.6273902136 0.0108442592 15589.5383 + 23 -231.5184088494 0.656E-03 0.6241329234 0.0108054213 15730.1198 + 24 -231.5185107858 0.636E-03 0.6247379283 0.0108217380 16077.5317 + 25 -231.5183738336 0.625E-03 0.6232620815 0.0108095436 16274.2678 + 26 -231.5183255497 0.602E-03 0.6225863697 0.0108089905 16400.1262 + 27 -231.5182814936 0.581E-03 0.6216514189 0.0108120606 17063.7253 + 28 -231.5183899183 0.570E-03 0.6227112888 0.0108228327 17705.7226 + 29 -231.5184604228 0.543E-03 0.6231502901 0.0108331832 18231.0558 + 30 -231.5185024661 0.526E-03 0.6238735457 0.0108325495 18820.2387 + 31 -231.5185211771 0.509E-03 0.6239913315 0.0108356990 18981.6667 + 32 -231.5184452650 0.499E-03 0.6230284914 0.0108307467 19500.0312 + 33 -231.5184588478 0.491E-03 0.6231925849 0.0108305694 19729.7632 + 34 -231.5184340372 0.477E-03 0.6231097363 0.0108252899 20320.1937 + 35 -231.5185405538 0.471E-03 0.6240191868 0.0108366303 20565.5767 + 36 -231.5186242732 0.465E-03 0.6247002293 0.0108473167 20813.4728 + 37 -231.5185419411 0.460E-03 0.6237964984 0.0108400153 20956.9720 + 38 -231.5185542154 0.447E-03 0.6239473171 0.0108410937 21426.8087 + 40 -231.5183890602 0.433E-03 0.6225340487 0.0108200859 21657.9568 + 41 -231.5182987212 0.432E-03 0.6217353584 0.0108093625 21928.6114 + 42 -231.5182630463 0.423E-03 0.6213980755 0.0108050649 22427.9145 + 43 -231.5182931149 0.414E-03 0.6217572230 0.0108066900 22971.9819 + 44 -231.5182946053 0.404E-03 0.6218388389 0.0108058164 23470.8837 + 46 -231.5182905733 0.382E-03 0.6219866344 0.0108037041 23807.2278 + 47 -231.5183185643 0.375E-03 0.6220848999 0.0108091430 23819.0108 + 48 -231.5182616997 0.372E-03 0.6215956116 0.0108015637 23993.7917 + 49 -231.5182922828 0.350E-03 0.6217844672 0.0108063361 24258.7347 + 50 -231.5183187436 0.339E-03 0.6219426878 0.0108103241 24479.6747 + 51 -231.5183309605 0.332E-03 0.6219655871 0.0108130313 24684.3085 + 52 -231.5182489559 0.336E-03 0.6212924448 0.0108025741 24848.0015 + 53 -231.5182016052 0.327E-03 0.6210083686 0.0107947585 25235.6067 + 54 -231.5181703763 0.323E-03 0.6207904070 0.0107901772 25346.6637 + 55 -231.5181645579 0.317E-03 0.6206610632 0.0107905363 25451.9388 + 56 -231.5181151751 0.323E-03 0.6202037400 0.0107847003 25955.3532 + 59 -231.5181248027 0.319E-03 0.6201335377 0.0107882128 26099.3098 + 61 -231.5181420309 0.326E-03 0.6204549703 0.0107884238 26163.5693 + 62 -231.5181640333 0.322E-03 0.6205513162 0.0107920998 26705.9317 + 64 -231.5181944231 0.312E-03 0.6207424059 0.0107959940 26888.4603 + 65 -231.5182257573 0.309E-03 0.6210618116 0.0107994824 27041.7797 + 67 -231.5181974540 0.302E-03 0.6207734103 0.0107966731 27184.1387 + 69 -231.5183106180 0.286E-03 0.6219344779 0.0108078485 27238.6191 + 70 -231.5183288163 0.283E-03 0.6220387170 0.0108104884 27727.7316 + 72 -231.5183474119 0.279E-03 0.6220991772 0.0108138624 27898.1658 + 73 -231.5183549758 0.275E-03 0.6222311861 0.0108136989 27984.3137 + 75 -231.5184099377 0.266E-03 0.6225685694 0.0108224091 28104.4647 + 76 -231.5183938159 0.263E-03 0.6224469539 0.0108204995 28242.3227 + 77 -231.5184006283 0.260E-03 0.6224376863 0.0108221118 28368.3497 + 78 -231.5184152833 0.257E-03 0.6225628048 0.0108238354 28567.6271 + 79 -231.5183910851 0.255E-03 0.6223297936 0.0108213505 28596.1693 + 80 -231.5183692275 0.253E-03 0.6221646315 0.0108183782 28813.7081 + 81 -231.5183588498 0.250E-03 0.6221015184 0.0108172798 28890.1310 + 82 -231.5183430420 0.245E-03 0.6219027699 0.0108162692 29084.1520 + 83 -231.5183495119 0.242E-03 0.6219557702 0.0108172805 29102.9870 + 84 -231.5183955394 0.243E-03 0.6223359330 0.0108230809 29255.4038 + 85 -231.5184454092 0.245E-03 0.6228492894 0.0108280778 29381.0338 + 86 -231.5184382408 0.243E-03 0.6227236555 0.0108279405 29577.6674 + 87 -231.5184868403 0.239E-03 0.6230851496 0.0108349387 29746.2792 + 89 -231.5184622817 0.235E-03 0.6227676309 0.0108335453 29957.0640 + 91 -231.5184382238 0.230E-03 0.6225699651 0.0108299948 30157.9987 + 92 -231.5184663701 0.229E-03 0.6228863084 0.0108321807 30311.6014 + 93 -231.5184684912 0.227E-03 0.6228915968 0.0108324364 30502.7642 + 94 -231.5185156611 0.220E-03 0.6233490969 0.0108375755 30600.2981 + 96 -231.5185329704 0.218E-03 0.6234298972 0.0108409547 30721.6019 + 97 -231.5185427951 0.216E-03 0.6235543209 0.0108415556 30850.6413 + 98 -231.5185642185 0.214E-03 0.6237372548 0.0108439078 30982.3738 + 100 -231.5185221882 0.212E-03 0.6233068185 0.0108396661 31116.4947 + 103 -231.5184366301 0.198E-03 0.6228782110 0.0108257937 31247.8655 + 104 -231.5184268673 0.197E-03 0.6228195147 0.0108243613 31560.4625 + 105 -231.5184254755 0.195E-03 0.6228179062 0.0108239227 31723.2796 + 107 -231.5184448044 0.203E-03 0.6230998222 0.0108250510 31737.7359 + 108 -231.5184089431 0.201E-03 0.6226681098 0.0108228053 31782.0581 + 109 -231.5183953169 0.200E-03 0.6225183532 0.0108215423 31889.5107 + 110 -231.5184182817 0.199E-03 0.6227655861 0.0108234708 31948.9668 + 111 -231.5184024454 0.198E-03 0.6226128301 0.0108219546 32109.9028 + 112 -231.5183912052 0.197E-03 0.6225047459 0.0108206424 32241.2897 + 113 -231.5183827476 0.195E-03 0.6223747982 0.0108206787 32372.7198 + 114 -231.5184248450 0.198E-03 0.6227588515 0.0108253898 32529.1974 + 115 -231.5184326300 0.196E-03 0.6228170863 0.0108263965 32599.5502 + 117 -231.5184146267 0.194E-03 0.6226966455 0.0108243201 32609.4941 + 118 -231.5184176158 0.192E-03 0.6227533005 0.0108241841 32775.9756 + 119 -231.5184155080 0.191E-03 0.6227641548 0.0108235087 32788.1162 + 120 -231.5183893703 0.191E-03 0.6225134061 0.0108206039 33001.3665 + 122 -231.5183576141 0.191E-03 0.6222119678 0.0108172129 33180.5449 + 123 -231.5183684061 0.189E-03 0.6222853308 0.0108187514 33353.8949 + 124 -231.5183878621 0.189E-03 0.6224161512 0.0108219871 33585.6188 + 125 -231.5183875140 0.187E-03 0.6224241054 0.0108215661 33765.1729 + 126 -231.5183678709 0.188E-03 0.6222046183 0.0108203724 33966.7303 + 127 -231.5183951768 0.189E-03 0.6224770324 0.0108229592 33974.4757 + 128 -231.5183851514 0.187E-03 0.6224005458 0.0108215675 34153.9509 + 129 -231.5183748463 0.186E-03 0.6222740532 0.0108207351 34205.4480 + 131 -231.5183578974 0.186E-03 0.6220670381 0.0108194637 34369.8197 + 132 -231.5183677920 0.185E-03 0.6221234806 0.0108209828 34456.5816 + 134 -231.5184543036 0.183E-03 0.6229477133 0.0108303094 34580.6429 + 135 -231.5184741220 0.183E-03 0.6231854354 0.0108318978 34684.7398 + 136 -231.5184743378 0.182E-03 0.6231511942 0.0108323051 34775.2469 + 137 -231.5184819714 0.180E-03 0.6232374097 0.0108330298 34991.0097 + 138 -231.5184575435 0.181E-03 0.6230083783 0.0108303731 35141.8959 + 139 -231.5184594776 0.180E-03 0.6230175567 0.0108305057 35171.4735 + 140 -231.5184646279 0.178E-03 0.6230355957 0.0108314358 35174.2193 + 141 -231.5184873898 0.178E-03 0.6232387558 0.0108340214 35315.6600 + 142 -231.5184891239 0.178E-03 0.6232111080 0.0108347965 35402.7188 + 143 -231.5184983623 0.177E-03 0.6233069151 0.0108357758 35573.6762 + 144 -231.5184790824 0.177E-03 0.6231184580 0.0108337759 35654.7996 + 145 -231.5184826799 0.175E-03 0.6231855809 0.0108338752 35713.7589 + 146 -231.5184929096 0.174E-03 0.6232621685 0.0108351940 35830.5401 + 147 -231.5184851759 0.173E-03 0.6232110851 0.0108340326 35981.8069 + 148 -231.5184908267 0.172E-03 0.6232600154 0.0108347642 36093.5259 + 149 -231.5184954204 0.171E-03 0.6233413609 0.0108347022 36221.2486 + 151 -231.5184370305 0.169E-03 0.6228470091 0.0108275007 36410.2378 + 152 -231.5184398243 0.168E-03 0.6228690452 0.0108279759 36539.2852 + 153 -231.5184331488 0.167E-03 0.6227904341 0.0108274104 36700.5587 + 154 -231.5184291564 0.166E-03 0.6227342631 0.0108272821 36869.0280 + 155 -231.5184276270 0.165E-03 0.6227415259 0.0108268896 36999.8127 + 156 -231.5184257920 0.164E-03 0.6227443681 0.0108263669 37084.5561 + 157 -231.5184196757 0.163E-03 0.6226681687 0.0108259275 37198.5490 + 158 -231.5184104578 0.162E-03 0.6225750030 0.0108248759 37344.1130 + 159 -231.5184074200 0.161E-03 0.6225330314 0.0108247114 37434.2842 + 160 -231.5184153390 0.160E-03 0.6225823438 0.0108258353 37544.6073 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 30.286263 GB ] [ VIRT MEM : 33.756062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91810.215447 s ] [ CPU TIME: 6211779.300126 s ] <<<<< .. + +* Number of generators 41928531 + +.. >>>>> [ RES MEM : 30.286263 GB ] [ VIRT MEM : 33.756062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91810.308797 s ] [ CPU TIME: 6211779.393191 s ] <<<<< .. + +* Number of selectors 41928531 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8992724968165425 + +Summary at N_det = 41942967 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.43743865 +# PT2 -0.08097611 0.00015933 +# rPT2 -0.08010884 0.00015762 +# +# E+PT2 -231.51841476 0.00015933 +# E+rPT2 -231.51754749 0.00015762 +# ============ ============================= + + N_det = 41942967 + N_states = 1 + + * State 1 + < S^2 > = 6.564858179610653E-003 + E = -231.437438652256 + Variance = 0.622542156628514 + PT norm = 0.104049000201236 + PT2 = -8.097610907630559E-002 + rPT2 = -8.010883524930425E-002 + E+PT2 = -231.518414761333 +/- 1.593284180235083E-004 + E+rPT2 = -231.517547487506 +/- 1.576219719071716E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 30.229542 GB ] [ VIRT MEM : 33.702663 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91832.802044 s ] [ CPU TIME: 6212964.307097 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.246929179831 + Vee = 278.708279820737 + Vecp = 0.000000000000000E+000 + T = 231.221392145991 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 30.225338 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92315.772369 s ] [ CPU TIME: 6247473.295251 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 30.225376 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92315.798540 s ] [ CPU TIME: 6247475.141347 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 30.225388 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92315.820964 s ] [ CPU TIME: 6247476.727456 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 30.225391 GB ] [ VIRT MEM : 33.698929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92316.089187 s ] [ CPU TIME: 6247491.537811 s ] <<<<< .. + +* Number of unique beta determinants 5326600 +* Number of unique alpha determinants 5444874 diff --git a/benzene/cc-pvdz/run_restart.sh b/benzene/cc-pvdz/run_restart.sh new file mode 100644 index 0000000..251fcb4 --- /dev/null +++ b/benzene/cc-pvdz/run_restart.sh @@ -0,0 +1,17 @@ +#!/bin/bash -x +#SBATCH -N 1 # 1 noeud +#SBATCH -n 1 # 1 processus +#SBATCH -c 36 # 36 coeurs + +INPUT=$1 +source ~/tmpdir/qp2/quantum_package.rc + +set -e + +cp -r ${INPUT}.localized ${INPUT}.restart +qp set_file ${INPUT}.restart +qp set determinants n_states 1 +qp set determinants read_wf True +qp set determinants s2_eig False +qp set determinants n_det_max 1e8 +qp run fci > ${INPUT}.restart.nofci.out diff --git a/furan/cc-pvdz/furan.restart.nofci.out b/furan/cc-pvdz/furan.restart.nofci.out index 60ef30e..cb41c00 100644 --- a/furan/cc-pvdz/furan.restart.nofci.out +++ b/furan/cc-pvdz/furan.restart.nofci.out @@ -1,4 +1,4 @@ -Date: 16/11/2020 08:38:08 +Date: 27/11/2020 11:24:47 =============== Quantum Package =============== @@ -9,80 +9,80 @@ Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : furan.restart -Task server running : tcp://172.28.0.161:41279 +Task server running : tcp://172.28.1.105:41279 * mo_num 90 .. >>>>> [ IO READ: mo_class ] <<<<< .. -.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.048979 s ] [ CPU TIME: 2.870700 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041016 s ] [ CPU TIME: 3.458912 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.063092 s ] [ CPU TIME: 3.631880 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043110 s ] [ CPU TIME: 3.575277 s ] <<<<< .. * N_int 2 MO map initialized: 8386560 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.075468 s ] [ CPU TIME: 4.315198 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.058781 s ] [ CPU TIME: 4.470371 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.088167 s ] [ CPU TIME: 5.085545 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100224 s ] [ CPU TIME: 6.896128 s ] <<<<< .. AO map initialized : 10399080 .. >>>>> [ IO READ: ao_power ] <<<<< .. -.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.100921 s ] [ CPU TIME: 5.875460 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119073 s ] [ CPU TIME: 7.964084 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.019749 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.104470 s ] [ CPU TIME: 6.111002 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122542 s ] [ CPU TIME: 8.173022 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. -.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.109395 s ] [ CPU TIME: 6.423975 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.127116 s ] [ CPU TIME: 8.428389 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. -.. >>>>> [ RES MEM : 0.019829 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.113438 s ] [ CPU TIME: 6.674634 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130625 s ] [ CPU TIME: 8.627159 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. -.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.117635 s ] [ CPU TIME: 6.959733 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020016 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.134222 s ] [ CPU TIME: 8.849713 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. -.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.119095 s ] [ CPU TIME: 7.062282 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.020016 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135383 s ] [ CPU TIME: 8.923627 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. -.. >>>>> [ RES MEM : 0.021484 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.232047 s ] [ CPU TIME: 13.567707 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.021481 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.242564 s ] [ CPU TIME: 14.217183 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. -.. >>>>> [ RES MEM : 0.021622 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.236134 s ] [ CPU TIME: 13.844462 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.021618 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.246372 s ] [ CPU TIME: 14.459557 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. -.. >>>>> [ RES MEM : 0.021652 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.242641 s ] [ CPU TIME: 14.284929 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.021645 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.251043 s ] [ CPU TIME: 14.757447 s ] <<<<< .. -.. >>>>> [ RES MEM : 0.021664 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 0.245723 s ] [ CPU TIME: 14.493381 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.021656 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.254064 s ] [ CPU TIME: 14.949518 s ] <<<<< .. Nuclear Coordinates (Angstroms) @@ -106,8 +106,8 @@ H 1.000000 0.000000 -1.371462 1.837134 AO integrals provided: Size of AO map : 64.4195499420166 MB Number of AO integrals : 5464954 - cpu time : 224.187426000000 s - wall time : 3.57030582427979 s ( x 62.7922192198266 ) + cpu time : 228.226933000000 s + wall time : 3.69166088104248 s ( x 61.8222909292664 ) AO -> MO integrals transformation --------------------------------- @@ -115,199 +115,264 @@ H 1.000000 0.000000 -1.371462 1.837134 Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. -.. >>>>> [ RES MEM : 0.095703 GB ] [ VIRT MEM : 5.199638 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 3.728478 s ] [ CPU TIME: 231.570622 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.097691 GB ] [ VIRT MEM : 5.202553 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.862754 s ] [ CPU TIME: 237.495659 s ] <<<<< .. Buffers : 25.31765 MB / core - 9.473684 % in 3.65452504158020 s 96.3866920471191 MB + 4.210526 % in 2.68689894676208 s 4.75382995605469 MB + 94.73684 % in 4.23577499389648 s 123.188030242920 MB Molecular integrals provided: - Size of MO map 96.2114639282227 MB - Number of MO integrals: 4957842 - cpu time : 291.986361000000 s - wall time : 4.48497414588928 s ( x 65.1032428509362 ) + Size of MO map 122.674114227295 MB + Number of MO integrals: 6375173 + cpu time : 318.292252000000 s + wall time : 4.88122892379761 s ( x 65.2074010395661 ) .. >>>>> [ IO READ: n_states ] <<<<< .. -.. >>>>> [ RES MEM : 0.742191 GB ] [ VIRT MEM : 5.918831 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 8.186095 s ] [ CPU TIME: 524.040493 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.817348 GB ] [ VIRT MEM : 5.994259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.921755 s ] [ CPU TIME: 569.165328 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. -.. >>>>> [ RES MEM : 0.742191 GB ] [ VIRT MEM : 5.918831 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 8.201848 s ] [ CPU TIME: 525.141101 s ] <<<<< .. +.. >>>>> [ RES MEM : 0.817348 GB ] [ VIRT MEM : 5.994259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.931945 s ] [ CPU TIME: 569.166272 s ] <<<<< .. -* Number of determinants 1 -* Dimension of the psi arrays 83886080 +* Number of determinants 41919613 +* Dimension of the psi arrays 41919613 + Read psi_coef 41919613 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. -.. >>>>> [ RES MEM : 1.367313 GB ] [ VIRT MEM : 6.544323 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 8.702775 s ] [ CPU TIME: 537.242412 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.438454 GB ] [ VIRT MEM : 6.619267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.042297 s ] [ CPU TIME: 1503.318889 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. -.. >>>>> [ RES MEM : 1.367313 GB ] [ VIRT MEM : 6.544323 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 8.703362 s ] [ CPU TIME: 537.242871 s ] <<<<< .. +.. >>>>> [ RES MEM : 1.438454 GB ] [ VIRT MEM : 6.619267 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90.042943 s ] [ CPU TIME: 1503.319352 s ] <<<<< .. + Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. -.. >>>>> [ RES MEM : 3.867138 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11.467817 s ] [ CPU TIME: 539.979152 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.936794 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 391.768814 s ] [ CPU TIME: 5140.801466 s ] <<<<< .. -.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11.518772 s ] [ CPU TIME: 542.291770 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.936966 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 391.925261 s ] [ CPU TIME: 5150.922361 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. -.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11.519565 s ] [ CPU TIME: 542.348031 s ] <<<<< .. +.. >>>>> [ RES MEM : 3.936966 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 391.926092 s ] [ CPU TIME: 5150.981233 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. -.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 11.545307 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11.521083 s ] [ CPU TIME: 542.448792 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.183083 GB ] [ VIRT MEM : 10.367813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.017934 s ] [ CPU TIME: 5375.210184 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. -.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11.524245 s ] [ CPU TIME: 542.657964 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.021413 s ] [ CPU TIME: 5375.432704 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. -.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11.525028 s ] [ CPU TIME: 542.713688 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.022232 s ] [ CPU TIME: 5375.490653 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. -.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11.532308 s ] [ CPU TIME: 543.222753 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.023497 s ] [ CPU TIME: 5375.579630 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. -.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11.533070 s ] [ CPU TIME: 543.276630 s ] <<<<< .. +.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.024326 s ] [ CPU TIME: 5375.638033 s ] <<<<< .. + +.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.039255 s ] [ CPU TIME: 5376.680919 s ] <<<<< .. + + Read n_states_diag +* Number of unique beta determinants 3100701 +* Number of unique alpha determinants 3138402 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. -.. >>>>> [ RES MEM : 4.474567 GB ] [ VIRT MEM : 13.448792 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 11.982909 s ] [ CPU TIME: 570.672197 s ] <<<<< .. +.. >>>>> [ RES MEM : 12.433132 GB ] [ VIRT MEM : 20.124676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.852670 s ] [ CPU TIME: 5938.063595 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. -.. >>>>> [ RES MEM : 4.474567 GB ] [ VIRT MEM : 13.448792 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.011059 s ] [ CPU TIME: 571.150775 s ] <<<<< .. +.. >>>>> [ RES MEM : 12.433132 GB ] [ VIRT MEM : 20.124676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.853889 s ] [ CPU TIME: 5938.150632 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. -.. >>>>> [ RES MEM : 4.477917 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.089712 s ] [ CPU TIME: 575.663953 s ] <<<<< .. +.. >>>>> [ RES MEM : 12.437840 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.908786 s ] [ CPU TIME: 5941.968565 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. -.. >>>>> [ RES MEM : 4.477917 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.091360 s ] [ CPU TIME: 575.779047 s ] <<<<< .. +.. >>>>> [ RES MEM : 12.437840 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.909591 s ] [ CPU TIME: 5942.025243 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. -.. >>>>> [ RES MEM : 4.478363 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.118853 s ] [ CPU TIME: 577.683673 s ] <<<<< .. +.. >>>>> [ RES MEM : 12.438072 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.913510 s ] [ CPU TIME: 5942.302492 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. -.. >>>>> [ RES MEM : 4.478363 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.185953 s ] [ CPU TIME: 582.369899 s ] <<<<< .. +.. >>>>> [ RES MEM : 12.438072 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 428.926462 s ] [ CPU TIME: 5943.216483 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. -.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.203466 s ] [ CPU TIME: 583.597002 s ] <<<<< .. +.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16911.217369 s ] [ CPU TIME: 1121099.774030 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. -.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.204320 s ] [ CPU TIME: 583.657175 s ] <<<<< .. +.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16911.250431 s ] [ CPU TIME: 1121099.775238 s ] <<<<< .. - -.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.218588 s ] [ CPU TIME: 584.653801 s ] <<<<< .. - - Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. -.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.221031 s ] [ CPU TIME: 584.824987 s ] <<<<< .. +.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16911.321432 s ] [ CPU TIME: 1121099.776489 s ] <<<<< .. -.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.221402 s ] [ CPU TIME: 584.851266 s ] <<<<< .. +.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16911.321704 s ] [ CPU TIME: 1121099.776700 s ] <<<<< .. * Nuclear repulsion energy 161.1082298389516 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. -.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 12.223045 s ] [ CPU TIME: 584.966481 s ] <<<<< .. +.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16911.369483 s ] [ CPU TIME: 1121099.778272 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. -.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.916021 s ] [ CPU TIME: 602.354038 s ] <<<<< .. +.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16913.809086 s ] [ CPU TIME: 1121141.662661 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. -.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.916705 s ] [ CPU TIME: 602.354525 s ] <<<<< .. +.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16913.833528 s ] [ CPU TIME: 1121141.663451 s ] <<<<< .. * Target maximum memory (GB) 170 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. -.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.931837 s ] [ CPU TIME: 602.355236 s ] <<<<< .. +.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16913.888646 s ] [ CPU TIME: 1121141.664694 s ] <<<<< .. - Diagonalization of H using Lapack +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. -.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 15.957901 s ] [ CPU TIME: 602.394934 s ] <<<<< .. +.. >>>>> [ RES MEM : 17.545380 GB ] [ VIRT MEM : 28.646179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16914.855473 s ] [ CPU TIME: 1121142.605409 s ] <<<<< .. -* Energy of state 1 -228.6415273394435 -* S^2 of state 1 0.000000000000000 -* Saved determinants 1 +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16916.019800 s ] [ CPU TIME: 1121223.384305 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16916.057355 s ] [ CPU TIME: 1121226.044820 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16916.072350 s ] [ CPU TIME: 1121227.107573 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16916.073490 s ] [ CPU TIME: 1121227.188574 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41919613 +* Number of threads for diagonalization 72 +* Memory(Gb) 64.86538222059608 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -229.3053983822 0.005385 0.604E-10 + 2 -229.3053983824 0.005385 0.203E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.465809 GB ] [ VIRT MEM : 77.089996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49294.614230 s ] [ CPU TIME: 3310566.691945 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.542820 GB ] [ VIRT MEM : 28.678356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49296.870372 s ] [ CPU TIME: 3310574.597201 s ] <<<<< .. + +* Energy of state 1 -229.3053983824009 +* S^2 of state 1 0.5384533727503459E-02 +* Saved determinants 41919613 -------------------------------------------------------------------------------- -* Number of unique beta determinants 1 -* Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. -.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 23.207195 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.046715 s ] [ CPU TIME: 619.422856 s ] <<<<< .. +.. >>>>> [ RES MEM : 15.983261 GB ] [ VIRT MEM : 27.117348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49788.014154 s ] [ CPU TIME: 3315619.129910 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. -.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 23.207195 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.047632 s ] [ CPU TIME: 619.487754 s ] <<<<< .. +.. >>>>> [ RES MEM : 15.983261 GB ] [ VIRT MEM : 27.117348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49788.043603 s ] [ CPU TIME: 3315619.160020 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. -.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.049185 s ] [ CPU TIME: 619.597508 s ] <<<<< .. +.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49808.293130 s ] [ CPU TIME: 3316067.223349 s ] <<<<< .. -.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.049629 s ] [ CPU TIME: 619.629005 s ] <<<<< .. +.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49808.295972 s ] [ CPU TIME: 3316067.427714 s ] <<<<< .. -* Number of generators 1 +* Number of generators 41898310 -.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 17.050011 s ] [ CPU TIME: 619.656302 s ] <<<<< .. +.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49808.386839 s ] [ CPU TIME: 3316073.954015 s ] <<<<< .. -* Number of selectors 1 -* Number of comb teeth 1 +* Number of selectors 41898310 +* Number of comb teeth 100 * Number of core MOs 5 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -228.6415273394435 -* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3053983824009 + +.. >>>>> [ RES MEM : 25.343914 GB ] [ VIRT MEM : 31.918858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49836.864906 s ] [ CPU TIME: 3317276.019835 s ] <<<<< .. + +* Number of generators 41898310 + +.. >>>>> [ RES MEM : 25.343914 GB ] [ VIRT MEM : 31.918858 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49836.951587 s ] [ CPU TIME: 3317276.106259 s ] <<<<< .. + +* Number of selectors 41898310 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 +* Number of tasks 42358543 +* Number of fragmented tasks 8832 +* Number of threads for PT2 72 +* Memory (Gb) 22.30611666180193 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= * Number of virtual MOs 0 * Number of active MOs 85 Active MOs: @@ -329,69 +394,210 @@ H 1.000000 0.000000 -1.371462 1.837134 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. -.. >>>>> [ RES MEM : 9.169018 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.474780 s ] [ CPU TIME: 650.396988 s ] <<<<< .. +.. >>>>> [ RES MEM : 40.288963 GB ] [ VIRT MEM : 46.922520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49978.185107 s ] [ CPU TIME: 3318684.841482 s ] <<<<< .. -.. >>>>> [ IO READ: pruning ] <<<<< .. - -.. >>>>> [ RES MEM : 9.168865 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 26.857382 s ] [ CPU TIME: 650.778865 s ] <<<<< .. - - -.. >>>>> [ RES MEM : 9.168865 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 29.979053 s ] [ CPU TIME: 680.646518 s ] <<<<< .. - -* Number of generators 1 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* Saved determinants 5 -* Number of unique beta determinants 5 -* Number of unique alpha determinants 5 + 3 -229.3721040386 0.355E-02 0.5610687264 0.0082750870 3763.0638 + 4 -229.3707874515 0.251E-02 0.5438780037 0.0081950467 4413.5613 + 5 -229.3713311025 0.190E-02 0.5479190738 0.0082759093 5132.6952 + 6 -229.3715276577 0.158E-02 0.5509509739 0.0082737906 5839.8262 + 7 -229.3710208216 0.141E-02 0.5467719913 0.0082080779 6324.9708 + 8 -229.3709613746 0.116E-02 0.5461341931 0.0082045352 6974.1793 + 9 -229.3703281466 0.118E-02 0.5391088928 0.0081477001 7541.4590 + 10 -229.3700119322 0.112E-02 0.5364457854 0.0081074661 7913.3159 + 12 -229.3698499534 0.939E-03 0.5353585149 0.0080801939 8227.3772 + 13 -229.3698710441 0.862E-03 0.5343939882 0.0080970777 8397.3200 + 14 -229.3699150415 0.798E-03 0.5341591549 0.0081134276 8765.3476 + 15 -229.3696400651 0.793E-03 0.5308041304 0.0080915780 9077.5750 + 16 -229.3696514342 0.712E-03 0.5311109732 0.0080855454 9228.5883 + 17 -229.3697346306 0.673E-03 0.5315739419 0.0080998757 9323.9032 + 18 -229.3699001329 0.634E-03 0.5328075698 0.0081239969 9518.8264 + 19 -229.3698355287 0.603E-03 0.5323613747 0.0081139299 10011.7917 + 20 -229.3697600404 0.567E-03 0.5311948115 0.0081139419 10468.3468 + 21 -229.3697816414 0.539E-03 0.5310512184 0.0081216157 10758.6147 + 23 -229.3699009550 0.520E-03 0.5320098067 0.0081357739 10937.4523 + 24 -229.3698943328 0.498E-03 0.5322519163 0.0081305325 11026.4182 + 25 -229.3698783283 0.456E-03 0.5319230345 0.0081317732 11128.8062 + 26 -229.3699944108 0.454E-03 0.5331373017 0.0081440649 11366.3571 + 27 -229.3699769176 0.437E-03 0.5324324674 0.0081498840 11735.6729 + 28 -229.3699450592 0.423E-03 0.5319281454 0.0081487933 12162.6689 + 29 -229.3698468786 0.399E-03 0.5306902463 0.0081426503 12375.6281 + 30 -229.3698939364 0.388E-03 0.5309643937 0.0081498140 12688.2240 + 31 -229.3698247205 0.382E-03 0.5300252886 0.0081468911 12850.7019 + 32 -229.3698216764 0.369E-03 0.5300425264 0.0081455538 13151.6775 + 33 -229.3697569284 0.359E-03 0.5293099112 0.0081396322 13258.6721 + 34 -229.3696627983 0.361E-03 0.5281692879 0.0081326860 13593.2539 + 35 -229.3696497958 0.350E-03 0.5278344939 0.0081338472 13703.1840 + 36 -229.3696272944 0.341E-03 0.5275447247 0.0081317179 14000.6781 + 38 -229.3695430091 0.336E-03 0.5267938489 0.0081212442 14306.8632 + 41 -229.3696122914 0.316E-03 0.5274146684 0.0081281792 14536.8309 + 42 -229.3695473189 0.315E-03 0.5269542596 0.0081191147 14825.4030 + 43 -229.3695656106 0.308E-03 0.5271849393 0.0081200003 15071.7880 + 44 -229.3695422619 0.302E-03 0.5270142086 0.0081165629 15416.6512 + 46 -229.3696173805 0.295E-03 0.5277743624 0.0081242241 15492.0823 + 47 -229.3695967220 0.290E-03 0.5275348508 0.0081226891 15519.0122 + 48 -229.3696021011 0.280E-03 0.5275277293 0.0081240066 15835.7896 + 50 -229.3695939573 0.268E-03 0.5272395434 0.0081258330 15925.9771 + 51 -229.3695904853 0.263E-03 0.5272087739 0.0081263853 16012.5980 + 52 -229.3695946225 0.259E-03 0.5272973616 0.0081257403 16105.6309 + 53 -229.3695831772 0.254E-03 0.5272439373 0.0081237077 16167.9610 + 54 -229.3695719815 0.249E-03 0.5271428473 0.0081223281 16295.4958 + 55 -229.3696129830 0.247E-03 0.5275145018 0.0081270718 16425.0043 + 56 -229.3695975464 0.243E-03 0.5273969775 0.0081246752 16456.8970 + 58 -229.3695481981 0.234E-03 0.5270596798 0.0081171772 16579.1833 + 59 -229.3695205437 0.232E-03 0.5267365923 0.0081147746 16585.0668 + 60 -229.3694889992 0.230E-03 0.5263699700 0.0081120459 16632.0147 + 61 -229.3695026310 0.226E-03 0.5264959572 0.0081139001 16707.4880 + 62 -229.3694989603 0.223E-03 0.5264639012 0.0081134590 16821.0669 + 63 -229.3695643142 0.229E-03 0.5270735124 0.0081205357 17004.8774 + 67 -229.3695171123 0.226E-03 0.5268863477 0.0081122588 17025.9389 + 68 -229.3695035846 0.223E-03 0.5267770600 0.0081106426 17120.3330 + 69 -229.3695322250 0.222E-03 0.5270892557 0.0081134591 17251.4591 + 70 -229.3695180597 0.219E-03 0.5269332071 0.0081123394 17337.1802 + 71 -229.3694822306 0.217E-03 0.5265927791 0.0081082291 17389.2340 + 72 -229.3694609720 0.215E-03 0.5263483528 0.0081063731 17401.3873 + 73 -229.3694665677 0.212E-03 0.5263688447 0.0081070982 17488.6279 + 74 -229.3695392840 0.222E-03 0.5273664445 0.0081116473 17608.8423 + 75 -229.3695641445 0.220E-03 0.5276024796 0.0081145862 17757.5376 + 77 -229.3696306249 0.219E-03 0.5281776991 0.0081228744 17849.4530 + 78 -229.3696185394 0.217E-03 0.5279940564 0.0081225073 17983.1878 + 80 -229.3695689950 0.214E-03 0.5274661837 0.0081175616 18145.8609 + 81 -229.3695898477 0.213E-03 0.5276630639 0.0081197231 18150.1747 + 82 -229.3695723440 0.211E-03 0.5274694853 0.0081180354 18248.4192 + 83 -229.3695563286 0.209E-03 0.5272701632 0.0081166594 18307.2031 + 84 -229.3695727213 0.207E-03 0.5274531212 0.0081183357 18411.3173 + 85 -229.3695494467 0.205E-03 0.5272178610 0.0081154325 18466.6298 + 86 -229.3695601421 0.203E-03 0.5273326770 0.0081162966 18554.5368 + 87 -229.3695914315 0.203E-03 0.5276102117 0.0081198165 18659.4322 + 89 -229.3696251350 0.201E-03 0.5279800769 0.0081228830 18746.3178 + 90 -229.3696100681 0.196E-03 0.5278300742 0.0081213665 18773.0427 + 91 -229.3696210781 0.195E-03 0.5279647360 0.0081224508 19010.3259 + 93 -229.3696210871 0.191E-03 0.5280130971 0.0081214586 19078.2813 + 94 -229.3696129076 0.189E-03 0.5278824528 0.0081212921 19090.0883 + 95 -229.3695733041 0.187E-03 0.5274547236 0.0081171836 19093.8152 + 96 -229.3695639185 0.185E-03 0.5273643794 0.0081162238 19226.6555 + 97 -229.3695508331 0.184E-03 0.5272264548 0.0081149117 19339.9954 + 98 -229.3695369426 0.183E-03 0.5270778908 0.0081136795 19376.0497 + 100 -229.3695460743 0.180E-03 0.5271279307 0.0081152010 19467.1798 + 101 -229.3695671057 0.179E-03 0.5273421260 0.0081173919 19498.1894 + 103 -229.3695070532 0.177E-03 0.5267442178 0.0081115992 19653.3830 + 104 -229.3694819204 0.177E-03 0.5264726627 0.0081093499 19781.3881 + 105 -229.3694878435 0.175E-03 0.5265082438 0.0081100580 19900.4368 + 107 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0.5263457143 0.0081094760 20887.6368 + 124 -229.3694670146 0.154E-03 0.5262556684 0.0081092432 21087.4032 + 126 -229.3694489235 0.152E-03 0.5260232277 0.0081081043 21263.6867 + 128 -229.3694466173 0.151E-03 0.5260213085 0.0081074163 21341.4360 + 129 -229.3694583170 0.147E-03 0.5261130899 0.0081091309 21366.3623 + 131 -229.3694716776 0.145E-03 0.5263409932 0.0081094983 21436.5491 + 132 -229.3694862401 0.145E-03 0.5264740297 0.0081110009 21474.8234 + 133 -229.3695091058 0.146E-03 0.5267392108 0.0081128333 21538.3231 + 134 -229.3695108397 0.144E-03 0.5267285705 0.0081133069 21712.5128 + 137 -229.3695214480 0.144E-03 0.5268601046 0.0081143870 21830.9548 + 138 -229.3695269339 0.143E-03 0.5269178108 0.0081148935 21928.5323 + 139 -229.3695497398 0.144E-03 0.5271380641 0.0081172463 22015.0899 + 142 -229.3695346598 0.142E-03 0.5269688650 0.0081158250 22041.6899 + 143 -229.3695149962 0.143E-03 0.5267743040 0.0081137575 22202.5920 + 144 -229.3695074190 0.142E-03 0.5267003978 0.0081129148 22223.5836 + 145 -229.3695278117 0.142E-03 0.5269958536 0.0081139753 22245.3490 + 146 -229.3695411727 0.142E-03 0.5271904558 0.0081147002 22323.7975 + 147 -229.3695277325 0.141E-03 0.5270306554 0.0081135577 22395.3638 + 148 -229.3695213335 0.141E-03 0.5269513419 0.0081130849 22434.4621 + 149 -229.3695049246 0.141E-03 0.5267685610 0.0081115666 22526.6302 + 151 -229.3695023726 0.140E-03 0.5267656747 0.0081110205 22617.5823 + 152 -229.3694962211 0.139E-03 0.5266854808 0.0081106666 22734.8711 + 153 -229.3694853427 0.137E-03 0.5265719436 0.0081096275 22827.7819 + 154 -229.3694828153 0.136E-03 0.5265671591 0.0081091865 22864.6590 + 155 -229.3694711302 0.135E-03 0.5264683815 0.0081077375 23016.1923 + 156 -229.3694726951 0.135E-03 0.5264973016 0.0081077564 23046.4630 + 157 -229.3694552153 0.135E-03 0.5263026987 0.0081061044 23103.0971 + 158 -229.3694595986 0.134E-03 0.5263459354 0.0081065335 23197.4842 + 159 -229.3694595275 0.134E-03 0.5264068134 0.0081058912 23211.0709 + 160 -229.3694456298 0.134E-03 0.5262789559 0.0081042726 23290.9170 + 162 -229.3694312538 0.133E-03 0.5260903639 0.0081034438 23361.3181 + 163 -229.3694198422 0.133E-03 0.5259614034 0.0081024772 23470.6119 + 165 -229.3694046626 0.132E-03 0.5257769287 0.0081012335 23568.1867 + 167 -229.3693990099 0.130E-03 0.5256876584 0.0081010065 23597.6099 + 168 -229.3693936583 0.133E-03 0.5255890289 0.0081010467 23698.5900 + 169 -229.3693764204 0.133E-03 0.5254146193 0.0080993186 23730.9990 + 170 -229.3693669268 0.133E-03 0.5253236704 0.0080982579 23836.3423 + 171 -229.3693524102 0.133E-03 0.5251843997 0.0080966530 23948.3429 + 172 -229.3693479735 0.132E-03 0.5251318041 0.0080962527 24034.6929 + 173 -229.3693555380 0.131E-03 0.5252261781 0.0080967864 24055.7169 + 174 -229.3693502743 0.131E-03 0.5251400336 0.0080966742 24179.8678 + 175 -229.3693389116 0.130E-03 0.5250080000 0.0080956837 24230.9180 + 176 -229.3693543154 0.131E-03 0.5251663248 0.0080972278 24254.6096 + 177 -229.3693576371 0.130E-03 0.5252201024 0.0080972983 24307.7379 + 179 -229.3693545955 0.129E-03 0.5252306316 0.0080963896 24354.7520 + 180 -229.3693479888 0.128E-03 0.5251703094 0.0080955886 24377.1419 + 181 -229.3693477050 0.128E-03 0.5251522323 0.0080956909 24465.4623 + 182 -229.3693595708 0.127E-03 0.5252639257 0.0080969754 24580.2981 +========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -.. >>>>> [ RES MEM : 9.168896 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.337265 s ] [ CPU TIME: 695.381054 s ] <<<<< .. +.. >>>>> [ RES MEM : 39.906113 GB ] [ VIRT MEM : 50.702576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74575.257710 s ] [ CPU TIME: 5030165.581860 s ] <<<<< .. -* Number of selectors 1 +* Number of generators 41898310 + +.. >>>>> [ RES MEM : 39.906113 GB ] [ VIRT MEM : 50.702576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74575.344310 s ] [ CPU TIME: 5030165.668195 s ] <<<<< .. + +* Number of selectors 41898310 +* Number of comb teeth 100 +* pt2_n_tasks_max 638 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 -* Correlation ratio -0.2718772778477265E-02 +* Correlation ratio 0.9125370598966134 -Summary at N_det = 5 +Summary at N_det = 41919613 ----------------------------------- # ============ ============================= State 1 # ============ ============================= -# E -228.64152734 -# PT2 -0.96345581 0.00000000 -# rPT2 -0.65841730 0.00000000 +# E -229.30539838 +# PT2 -0.06397211 0.00012591 +# rPT2 -0.06345821 0.00012490 # -# E+PT2 -229.60498315 0.00000000 -# E+rPT2 -229.29994464 0.00000000 +# E+PT2 -229.36937049 0.00012591 +# E+rPT2 -229.36885660 0.00012490 # ============ ============================= - N_det = 5 + N_det = 41919613 N_states = 1 * State 1 - < S^2 > = 0.000000000000000E+000 - E = -228.641527339444 - Variance = 2.49326829261870 - PT norm = 0.680654506061799 - PT2 = -0.963455813232857 - rPT2 = -0.658417297147627 - E+PT2 = -229.604983152676 +/- 0.000000000000000E+000 - E+rPT2 = -229.299944636591 +/- 0.000000000000000E+000 + < S^2 > = 5.384533727503459E-003 + E = -229.305398382401 + Variance = 0.525384756667587 + PT norm = 8.998958366666490E-002 + PT2 = -6.397210598159384E-002 + rPT2 = -6.345821342629830E-002 + E+PT2 = -229.369370488382 +/- 1.259070024824984E-004 + E+rPT2 = -229.368856595827 +/- 1.248955824230439E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. -.. >>>>> [ RES MEM : 9.168896 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.339850 s ] [ CPU TIME: 695.564635 s ] <<<<< .. +.. >>>>> [ RES MEM : 39.909504 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74598.119459 s ] [ CPU TIME: 5031312.480284 s ] <<<<< .. Energy components ================= @@ -406,683 +612,31 @@ Summary at N_det = 5 --------- Vnn = 161.108229838952 - Ven = -857.907501960352 - Vee = 239.572760716326 + Ven = -858.044612715070 + Vee = 238.540401033635 Vecp = 0.000000000000000E+000 - T = 228.584984065631 + T = 229.090583460083 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. -.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.412711 s ] [ CPU TIME: 700.707827 s ] <<<<< .. +.. >>>>> [ RES MEM : 39.909725 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75012.724403 s ] [ CPU TIME: 5061082.514436 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. -.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.416276 s ] [ CPU TIME: 700.952576 s ] <<<<< .. +.. >>>>> [ RES MEM : 39.909725 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75012.751536 s ] [ CPU TIME: 5061084.430522 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. -.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 30.419736 s ] [ CPU TIME: 701.191431 s ] <<<<< .. +.. >>>>> [ RES MEM : 39.910210 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75012.800158 s ] [ CPU TIME: 5061087.867887 s ] <<<<< .. - Diagonalization of H using Lapack +.. >>>>> [ IO READ: pruning ] <<<<< .. -.. >>>>> [ RES MEM : 9.169910 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 34.287509 s ] [ CPU TIME: 747.492540 s ] <<<<< .. +.. >>>>> [ RES MEM : 39.910210 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75012.918769 s ] [ CPU TIME: 5061096.244653 s ] <<<<< .. -* Energy of state 1 -228.6702588232758 -* S^2 of state 1 0.000000000000000 -* Saved determinants 5 --------------------------------------------------------------------------------- -* Number of unique beta determinants 5 -* Number of unique alpha determinants 5 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 9.170078 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 35.718376 s ] [ CPU TIME: 764.925180 s ] <<<<< .. - -* Number of generators 5 - -.. >>>>> [ RES MEM : 9.170078 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 35.718763 s ] [ CPU TIME: 764.953318 s ] <<<<< .. - -* Number of selectors 5 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -228.6702588232758 - -.. >>>>> [ RES MEM : 12.607491 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.322624 s ] [ CPU TIME: 796.876224 s ] <<<<< .. - -* Number of generators 5 - -.. >>>>> [ RES MEM : 12.607491 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 40.322941 s ] [ CPU TIME: 796.876488 s ] <<<<< .. - -* Number of selectors 5 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* Number of tasks 5 -* Number of fragmented tasks 0 -* Number of threads for PT2 72 -* Memory (Gb) 0.4436166398227215E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 4 -229.5655681637 0.00 2.4262251151 0.3956799766 0.2779 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.607681 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 51.101429 s ] [ CPU TIME: 844.796739 s ] <<<<< .. - -* Number of generators 5 - -.. >>>>> [ RES MEM : 12.607681 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 51.101719 s ] [ CPU TIME: 844.796981 s ] <<<<< .. - -* Number of selectors 5 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.4031260517389314E-01 - -Summary at N_det = 5 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -228.67025882 -# PT2 -0.89530934 0.00000000 -# rPT2 -0.64148613 0.00000000 -# -# E+PT2 -229.56556816 0.00000000 -# E+rPT2 -229.31174495 0.00000000 -# ============ ============================= - - N_det = 5 - N_states = 1 - - * State 1 - < S^2 > = 0.000000000000000E+000 - E = -228.670258823276 - Variance = 2.42622511514295 - PT norm = 0.629030982265333 - PT2 = -0.895309340472265 - rPT2 = -0.641486125366248 - E+PT2 = -229.565568163748 +/- 0.000000000000000E+000 - E+rPT2 = -229.311744948642 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 161.108229838952 - Ven = -857.991420497304 - Vee = 239.566850090192 - Vecp = 0.000000000000000E+000 - T = 228.646081744885 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.6584 -229.75883370 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 12.607689 GB ] [ VIRT MEM : 36.649719 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 56.089776 s ] [ CPU TIME: 893.269987 s ] <<<<< .. - -* Energy of state 1 -228.6932581376996 -* S^2 of state 1 0.4053078479509033E-01 -* Saved determinants 10 --------------------------------------------------------------------------------- -* Number of unique beta determinants 7 -* Number of unique alpha determinants 7 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.519359 s ] [ CPU TIME: 910.292980 s ] <<<<< .. - -* Number of generators 10 - -.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 57.519743 s ] [ CPU TIME: 910.320607 s ] <<<<< .. - -* Number of selectors 10 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -228.6932581376996 - -.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 60.074567 s ] [ CPU TIME: 940.200899 s ] <<<<< .. - -* Number of generators 10 - -.. >>>>> [ RES MEM : 12.607868 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 60.074858 s ] [ CPU TIME: 940.201138 s ] <<<<< .. - -* Number of selectors 10 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* Number of tasks 10 -* Number of fragmented tasks 0 -* Number of threads for PT2 72 -* Memory (Gb) 0.4490318521857261E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 9 -229.5330885085 0.00 2.3703065663 0.3436882566 0.2890 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 69.123241 s ] [ CPU TIME: 988.079112 s ] <<<<< .. - -* Number of generators 10 - -.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 69.123533 s ] [ CPU TIME: 988.079355 s ] <<<<< .. - -* Number of selectors 10 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.7399734012237354E-01 - -Summary at N_det = 10 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -228.69325814 -# PT2 -0.83983037 0.00000000 -# rPT2 -0.62501876 0.00000000 -# -# E+PT2 -229.53308851 0.00000000 -# E+rPT2 -229.31827690 0.00000000 -# ============ ============================= - - N_det = 10 - N_states = 1 - - * State 1 - < S^2 > = 4.053078479509033E-002 - E = -228.693258137700 - Variance = 2.37030656627627 - PT norm = 0.586249312699914 - PT2 = -0.839830370849435 - rPT2 = -0.625018762126267 - E+PT2 = -229.533088508549 +/- 0.000000000000000E+000 - E+rPT2 = -229.318276899826 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 161.108229838952 - Ven = -858.054700142236 - Vee = 239.556075859290 - Vecp = 0.000000000000000E+000 - T = 228.697136306295 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.6415 -229.56619710 - -0.6584 -229.66262758 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 12.607899 GB ] [ VIRT MEM : 36.649757 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 74.136810 s ] [ CPU TIME: 1036.431470 s ] <<<<< .. - -* Energy of state 1 -228.7116162278775 -* S^2 of state 1 0.4449656870953611E-01 -* Saved determinants 20 --------------------------------------------------------------------------------- -* Number of unique beta determinants 11 -* Number of unique alpha determinants 12 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 75.583971 s ] [ CPU TIME: 1053.678820 s ] <<<<< .. - -* Number of generators 20 - -.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 75.584364 s ] [ CPU TIME: 1053.707108 s ] <<<<< .. - -* Number of selectors 20 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -228.7116162278775 - -.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 78.131326 s ] [ CPU TIME: 1083.536946 s ] <<<<< .. - -* Number of generators 20 - -.. >>>>> [ RES MEM : 12.608006 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 78.131616 s ] [ CPU TIME: 1083.537184 s ] <<<<< .. - -* Number of selectors 20 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* Number of tasks 20 -* Number of fragmented tasks 0 -* Number of threads for PT2 72 -* Memory (Gb) 0.4598622769117355E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 19 -229.5117282941 0.00 2.3140919880 0.3167380565 0.3189 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 87.270216 s ] [ CPU TIME: 1132.738590 s ] <<<<< .. - -* Number of generators 20 - -.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 87.270513 s ] [ CPU TIME: 1132.738846 s ] <<<<< .. - -* Number of selectors 20 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.1010482704175683 - -Summary at N_det = 20 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -228.71161623 -# PT2 -0.80011207 0.00000000 -# rPT2 -0.60764710 0.00000000 -# -# E+PT2 -229.51172829 0.00000000 -# E+rPT2 -229.31926333 0.00000000 -# ============ ============================= - - N_det = 20 - N_states = 1 - - * State 1 - < S^2 > = 4.449656870953611E-002 - E = -228.711616227878 - Variance = 2.31409198804074 - PT norm = 0.562794861804223 - PT2 = -0.800112066270025 - rPT2 = -0.607647103641140 - E+PT2 = -229.511728294148 +/- 0.000000000000000E+000 - E+rPT2 = -229.319263331519 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 161.108229838952 - Ven = -858.052736710322 - Vee = 239.522396730187 - Vecp = 0.000000000000000E+000 - T = 228.710493913305 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.6250 -229.35376794 - -0.6415 -229.45428384 - -0.6584 -229.55366170 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 12.608036 GB ] [ VIRT MEM : 36.649803 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 92.388230 s ] [ CPU TIME: 1208.516300 s ] <<<<< .. - -* Energy of state 1 -228.7313195133522 -* S^2 of state 1 0.6087556288776127E-01 -* Saved determinants 40 --------------------------------------------------------------------------------- -* Number of unique beta determinants 17 -* Number of unique alpha determinants 17 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 93.887707 s ] [ CPU TIME: 1238.689386 s ] <<<<< .. - -* Number of generators 40 - -.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 93.888087 s ] [ CPU TIME: 1238.717231 s ] <<<<< .. - -* Number of selectors 40 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -228.7313195133522 - -.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 96.447633 s ] [ CPU TIME: 1281.778579 s ] <<<<< .. - -* Number of generators 40 - -.. >>>>> [ RES MEM : 12.608158 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 96.447922 s ] [ CPU TIME: 1281.778816 s ] <<<<< .. - -* Number of selectors 40 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* Number of tasks 40 -* Number of fragmented tasks 0 -* Number of threads for PT2 72 -* Memory (Gb) 0.4815231263637543E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 38 -229.4908688705 0.00 2.2551673559 0.2903803666 0.4037 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.608383 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 105.325484 s ] [ CPU TIME: 1342.762407 s ] <<<<< .. - -* Number of generators 40 - -.. >>>>> [ RES MEM : 12.608383 GB ] [ VIRT MEM : 36.649860 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 105.325777 s ] [ CPU TIME: 1342.762652 s ] <<<<< .. - -* Number of selectors 40 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.1300663100500088 - -Summary at N_det = 40 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -228.73131951 -# PT2 -0.75954936 0.00000000 -# rPT2 -0.58862439 0.00000000 -# -# E+PT2 -229.49086887 0.00000000 -# E+rPT2 -229.31994390 0.00000000 -# ============ ============================= - - N_det = 40 - N_states = 1 - - * State 1 - < S^2 > = 6.087556288776127E-002 - E = -228.731319513352 - Variance = 2.25516735592143 - PT norm = 0.538869526509243 - PT2 = -0.759549357171960 - rPT2 = -0.588624390785725 - E+PT2 = -229.490868870524 +/- 0.000000000000000E+000 - E+rPT2 = -229.319943904138 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 161.108229838952 - Ven = -858.064864979686 - Vee = 239.492490003508 - Vecp = 0.000000000000000E+000 - T = 228.732825623874 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.6076 -229.34100303 - -0.6250 -229.34687262 - -0.6415 -229.40532297 - -0.6584 -229.48285355 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 12.609325 GB ] [ VIRT MEM : 36.661743 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 109.551750 s ] [ CPU TIME: 1406.501002 s ] <<<<< .. - -* Energy of state 1 -228.7575498749399 -* S^2 of state 1 0.4169214636882548E-01 -* Saved determinants 80 --------------------------------------------------------------------------------- -* Number of unique beta determinants 30 -* Number of unique alpha determinants 30 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 110.670423 s ] [ CPU TIME: 1429.887593 s ] <<<<< .. - -* Number of generators 80 - -.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 110.670819 s ] [ CPU TIME: 1429.915759 s ] <<<<< .. - -* Number of selectors 80 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -228.7575498749399 - -.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 112.773953 s ] [ CPU TIME: 1465.663021 s ] <<<<< .. - -* Number of generators 80 - -.. >>>>> [ RES MEM : 12.609596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 112.774258 s ] [ CPU TIME: 1465.663272 s ] <<<<< .. - -* Number of selectors 80 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* Number of tasks 80 -* Number of fragmented tasks 0 -* Number of threads for PT2 72 -* Memory (Gb) 0.5248448252677918E-02 -========== ================= =========== =============== =============== ================= - Samples Energy Stat. Err Variance Norm Seconds -========== ================= =========== =============== =============== ================= - 76 -229.4716297392 0.00 2.1877228878 0.2613693620 0.7157 -========== ================= =========== =============== =============== ================= - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.610596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 121.761670 s ] [ CPU TIME: 1552.110650 s ] <<<<< .. - -* Number of generators 80 - -.. >>>>> [ RES MEM : 12.610596 GB ] [ VIRT MEM : 36.661926 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 121.761962 s ] [ CPU TIME: 1552.110892 s ] <<<<< .. - -* Number of selectors 80 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 -* Correlation ratio 0.1679090896386397 - -Summary at N_det = 80 ------------------------------------ - -# ============ ============================= - State 1 -# ============ ============================= -# E -228.75754987 -# PT2 -0.71407986 0.00000000 -# rPT2 -0.56611480 0.00000000 -# -# E+PT2 -229.47162974 0.00000000 -# E+rPT2 -229.32366468 0.00000000 -# ============ ============================= - - N_det = 80 - N_states = 1 - - * State 1 - < S^2 > = 4.169214636882548E-002 - E = -228.757549874940 - Variance = 2.18772288783667 - PT norm = 0.511242957944903 - PT2 = -0.714079864241199 - rPT2 = -0.566114800094440 - E+PT2 = -229.471629739181 +/- 0.000000000000000E+000 - E+rPT2 = -229.323664675034 +/- 0.000000000000000E+000 - - ----- - Energy components - ================= - - State 1 - --------- - - Vnn = 161.108229838952 - Ven = -858.077547698006 - Vee = 239.455523867800 - Vecp = 0.000000000000000E+000 - T = 228.756244116314 - - - -Extrapolated energies ------------------------- - - - State 1 - - =========== =================== - minimum PT2 Extrapolated energy - =========== =================== - -0.5886 -229.41724183 - -0.6076 -229.38426769 - -0.6250 -229.37265410 - -0.6415 -229.40018769 - -0.6584 -229.45168081 - =========== =================== - - Diagonalization of H using Lapack - -.. >>>>> [ RES MEM : 12.610817 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 126.014143 s ] [ CPU TIME: 1617.749491 s ] <<<<< .. - -* Energy of state 1 -228.7910292062238 -* S^2 of state 1 0.2234733752487445E-01 -* Saved determinants 160 --------------------------------------------------------------------------------- -* Number of unique beta determinants 59 -* Number of unique alpha determinants 58 - Using pt2-matching weight in selection - # PT2 weight 1.000000 - # Total weight 1.000000 - -.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 127.113135 s ] [ CPU TIME: 1641.517546 s ] <<<<< .. - -* Number of generators 160 - -.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 127.113537 s ] [ CPU TIME: 1641.546188 s ] <<<<< .. - -* Number of selectors 160 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 -* PT2 Energy denominator -228.7910292062238 - -.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 129.203967 s ] [ CPU TIME: 1677.709219 s ] <<<<< .. - -* Number of generators 160 - -.. >>>>> [ RES MEM : 12.610893 GB ] [ VIRT MEM : 36.661995 GB ] <<<<< .. -.. >>>>> [ WALL TIME: 129.204269 s ] [ CPU TIME: 1677.709469 s ] <<<<< .. - -* Number of selectors 160 -* Number of comb teeth 1 -* pt2_n_tasks_max 1 +* Number of unique beta determinants 4598811 +* Number of unique alpha determinants 4621052 diff --git a/furan/cc-pvdz/run_restart.sh b/furan/cc-pvdz/run_restart.sh index 3ccdfc0..251fcb4 100644 --- a/furan/cc-pvdz/run_restart.sh +++ b/furan/cc-pvdz/run_restart.sh @@ -8,10 +8,10 @@ source ~/tmpdir/qp2/quantum_package.rc set -e -cp -r ${INPUT} ${INPUT}.restart +cp -r ${INPUT}.localized ${INPUT}.restart qp set_file ${INPUT}.restart qp set determinants n_states 1 -qp set determinants read_wf False +qp set determinants read_wf True qp set determinants s2_eig False qp set determinants n_det_max 1e8 qp run fci > ${INPUT}.restart.nofci.out