2020-11-10 10:07:46 +01:00
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Date: 10/11/2020 10:00:23
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2020-11-05 11:14:40 +01:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : pyrazine
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2020-11-10 10:07:46 +01:00
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Task server running : tcp://172.28.1.81:41279
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2020-11-05 11:14:40 +01:00
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* mo_num 104
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.010857 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.036775 s ] [ CPU TIME: 2.390214 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.010857 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046972 s ] [ CPU TIME: 3.032025 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* N_int 2
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MO map initialized: 14908530
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011063 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049828 s ] [ CPU TIME: 3.212144 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011063 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.051559 s ] [ CPU TIME: 3.321442 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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AO map initialized : 18638565
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.065306 s ] [ CPU TIME: 4.178215 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011440 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.068571 s ] [ CPU TIME: 4.387444 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.073846 s ] [ CPU TIME: 4.695299 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011517 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.078182 s ] [ CPU TIME: 4.945773 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.082527 s ] [ CPU TIME: 5.243693 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083800 s ] [ CPU TIME: 5.333112 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.013161 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.221028 s ] [ CPU TIME: 13.773482 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.224928 s ] [ CPU TIME: 14.031821 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.228151 s ] [ CPU TIME: 14.246471 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.013329 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.231003 s ] [ CPU TIME: 14.436860 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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C 6.000000 0.000000 1.128146 0.695926
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C 6.000000 0.000000 -1.128146 0.695926
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C 6.000000 0.000000 1.128146 -0.695926
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C 6.000000 0.000000 -1.128146 -0.695926
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N 7.000000 0.000000 0.000000 1.410893
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N 7.000000 0.000000 0.000000 -1.410893
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H 1.000000 0.000000 2.057184 1.244806
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H 1.000000 0.000000 -2.057184 1.244806
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H 1.000000 0.000000 2.057184 -1.244806
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H 1.000000 0.000000 -2.057184 -1.244806
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 112.418842315674 MB
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Number of AO integrals : 9711827
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2020-11-10 10:07:46 +01:00
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cpu time : 367.746023000000 s
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wall time : 5.96179509162903 s ( x 61.6837743243395 )
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2020-11-05 11:14:40 +01:00
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 0.128418 GB ] [ VIRT MEM : 5.191448 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.084492 s ] [ CPU TIME: 373.558628 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Buffers : 39.22267 MB / core
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2020-11-10 10:07:46 +01:00
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11.81818 % in 5.71488809585571 s 282.050682067871 MB
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2020-11-05 11:14:40 +01:00
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Molecular integrals provided:
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2020-11-10 10:07:46 +01:00
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Size of MO map 283.761840820312 MB
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Number of MO integrals: 14812916
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cpu time : 479.607392000000 s
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wall time : 8.34162902832031 s ( x 57.4956510738736 )
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.026543 GB ] [ VIRT MEM : 6.168655 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.438974 s ] [ CPU TIME: 856.235366 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* mo_label Canonical
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.026543 GB ] [ VIRT MEM : 6.168655 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.516849 s ] [ CPU TIME: 861.595772 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.027252 GB ] [ VIRT MEM : 6.172565 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.584264 s ] [ CPU TIME: 865.251687 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.027252 GB ] [ VIRT MEM : 6.172565 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.584946 s ] [ CPU TIME: 865.252166 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.030270 GB ] [ VIRT MEM : 6.172565 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.599235 s ] [ CPU TIME: 865.257468 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.030479 GB ] [ VIRT MEM : 6.172565 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.788854 s ] [ CPU TIME: 868.359803 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.030479 GB ] [ VIRT MEM : 6.172565 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.789697 s ] [ CPU TIME: 868.418511 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.031178 GB ] [ VIRT MEM : 6.175552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.791046 s ] [ CPU TIME: 868.505675 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.048344 GB ] [ VIRT MEM : 6.199013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.794484 s ] [ CPU TIME: 868.741552 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.048344 GB ] [ VIRT MEM : 6.199013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.795211 s ] [ CPU TIME: 868.792144 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.048344 GB ] [ VIRT MEM : 6.199013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.796770 s ] [ CPU TIME: 868.900015 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 1.048344 GB ] [ VIRT MEM : 6.199013 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 14.797515 s ] [ CPU TIME: 868.952049 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 2.053082 GB ] [ VIRT MEM : 8.091599 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.558542 s ] [ CPU TIME: 912.798073 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 2.053082 GB ] [ VIRT MEM : 8.091599 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.584303 s ] [ CPU TIME: 913.316248 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 2.055885 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.658001 s ] [ CPU TIME: 916.046545 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 2.055885 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.659200 s ] [ CPU TIME: 916.130870 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 2.056122 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.695203 s ] [ CPU TIME: 917.521443 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 2.056122 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.709833 s ] [ CPU TIME: 918.543723 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.725019 s ] [ CPU TIME: 919.608259 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.725787 s ] [ CPU TIME: 919.662520 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 15.743266 s ] [ CPU TIME: 920.883304 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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Read n_states_diag
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.744077 s ] [ CPU TIME: 920.940491 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.744418 s ] [ CPU TIME: 920.964866 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Nuclear repulsion energy 209.0820443771775
|
|
|
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.758138 s ] [ CPU TIME: 921.922922 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.061424 GB ] [ VIRT MEM : 8.160805 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.767297 s ] [ CPU TIME: 922.568808 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.061424 GB ] [ VIRT MEM : 8.160805 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.768086 s ] [ CPU TIME: 922.624346 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Target maximum memory (GB) 2000
|
|
|
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.061424 GB ] [ VIRT MEM : 8.160805 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.783427 s ] [ CPU TIME: 923.696829 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.062809 GB ] [ VIRT MEM : 8.160805 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 15.819845 s ] [ CPU TIME: 926.276757 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.7030109449984
|
2020-11-05 11:14:40 +01:00
|
|
|
* S^2 of state 1 0.000000000000000
|
|
|
|
|
* Saved determinants 1
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 1
|
|
|
|
|
* Number of unique alpha determinants 1
|
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 8.165562 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.325645 s ] [ CPU TIME: 941.395970 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 8.165562 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.326536 s ] [ CPU TIME: 941.461238 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.063332 GB ] [ VIRT MEM : 8.172459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.327872 s ] [ CPU TIME: 941.548124 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.063332 GB ] [ VIRT MEM : 8.172459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.328259 s ] [ CPU TIME: 941.576231 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 1
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.063332 GB ] [ VIRT MEM : 8.172459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.328653 s ] [ CPU TIME: 941.603902 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 1
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* Number of core MOs 6
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.7030109449984
|
2020-11-05 11:14:40 +01:00
|
|
|
* Estimated memory/thread (Gb) 0.1490116119384766E-06
|
|
|
|
|
* Number of virtual MOs 0
|
|
|
|
|
* Number of active MOs 98
|
|
|
|
|
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
|
|
|
|
|
* Number of inactive MOs 0
|
|
|
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.065533 GB ] [ VIRT MEM : 8.180195 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 17.382074 s ] [ CPU TIME: 944.630047 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.065983 GB ] [ VIRT MEM : 8.180195 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.214014 s ] [ CPU TIME: 957.498676 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.066761 GB ] [ VIRT MEM : 8.180195 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 18.220861 s ] [ CPU TIME: 957.966854 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 1
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Saved determinants 5
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique beta determinants 4
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of unique alpha determinants 4
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.066807 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.185792 s ] [ CPU TIME: 972.523840 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.2017662812238677E-11
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 5
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.70301094
|
|
|
|
|
# PT2 -1.03067236 0.00000000
|
|
|
|
|
# rPT2 -0.67614967 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.73368331 0.00000000
|
|
|
|
|
# E+rPT2 -263.37916062 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
|
|
|
|
< S^2 > = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
E = -262.703010944998
|
|
|
|
|
Variance = 2.74566610996769
|
|
|
|
|
PT norm = 0.724103414575294
|
|
|
|
|
PT2 = -1.03067236225199
|
|
|
|
|
rPT2 = -0.676149673960120
|
|
|
|
|
E+PT2 = -263.733683307250 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.379160618959 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.066807 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.187721 s ] [ CPU TIME: 972.658572 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
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 = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.50467890077
|
|
|
|
|
Vee = 297.299907093236
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.419716485362
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.068214 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.239095 s ] [ CPU TIME: 976.192037 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.068214 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.242287 s ] [ CPU TIME: 976.406256 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.068214 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.245430 s ] [ CPU TIME: 976.618964 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.068451 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.270304 s ] [ CPU TIME: 978.340590 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.7320027751085
|
|
|
|
|
* S^2 of state 1 0.2922138596943741E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 5
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique beta determinants 4
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of unique alpha determinants 4
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.068623 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.338456 s ] [ CPU TIME: 983.101630 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.068623 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.338818 s ] [ CPU TIME: 983.127412 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 5
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.7320027751085
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.072144 GB ] [ VIRT MEM : 8.183189 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.345835 s ] [ CPU TIME: 983.623891 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.072144 GB ] [ VIRT MEM : 8.183189 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.346200 s ] [ CPU TIME: 983.650089 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* 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) 0.5893142335116864E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
4 -263.6890562710 0.00 2.6975369516 0.4249720864 0.5619
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075081 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.927055 s ] [ CPU TIME: 999.319365 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075081 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.927424 s ] [ CPU TIME: 999.345715 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* 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
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.4138016198551913E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 5
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.73200278
|
|
|
|
|
# PT2 -0.95705350 0.00000000
|
|
|
|
|
# rPT2 -0.67162964 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.68905627 0.00000000
|
|
|
|
|
# E+rPT2 -263.40363242 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 2.922138596943741E-002
|
|
|
|
|
E = -262.732002775109
|
|
|
|
|
Variance = 2.69753695160345
|
|
|
|
|
PT norm = 0.651898831391248
|
|
|
|
|
PT2 = -0.957053495844481
|
|
|
|
|
rPT2 = -0.671629644537798
|
|
|
|
|
E+PT2 = -263.689056270953 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.403632419646 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.45226173843
|
|
|
|
|
Vee = 297.204966277556
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.433248308590
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.6761 -267.03988901
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075100 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 19.967211 s ] [ CPU TIME: 1002.074520 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.7464378198102
|
|
|
|
|
* S^2 of state 1 0.1603658740007441E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 10
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique beta determinants 8
|
|
|
|
|
* Number of unique alpha determinants 8
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075268 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 20.581630 s ] [ CPU TIME: 1021.024459 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075268 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 20.582003 s ] [ CPU TIME: 1021.051936 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 10
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.7464378198102
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075268 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 20.586446 s ] [ CPU TIME: 1021.365977 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075268 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 20.586815 s ] [ CPU TIME: 1021.392166 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* 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) 0.5947294458746910E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
9 -263.6692234539 0.00 2.6696871549 0.3860518579 0.5728
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075294 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.176462 s ] [ CPU TIME: 1039.892141 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075294 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.176818 s ] [ CPU TIME: 1039.917954 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* 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
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.6123425856532375E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 10
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.74643782
|
|
|
|
|
# PT2 -0.92278563 0.00000000
|
|
|
|
|
# rPT2 -0.66576559 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.66922345 0.00000000
|
|
|
|
|
# E+rPT2 -263.41220341 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 1.603658740007441E-002
|
|
|
|
|
E = -262.746437819810
|
|
|
|
|
Variance = 2.66968715489448
|
|
|
|
|
PT norm = 0.621330715379151
|
|
|
|
|
PT2 = -0.922785634064739
|
|
|
|
|
rPT2 = -0.665765590820278
|
|
|
|
|
E+PT2 = -263.669223453875 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.412203410630 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.43372619341
|
|
|
|
|
Vee = 297.159427806879
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.445816189539
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.6716 -264.38529662
|
|
|
|
|
-0.6761 -265.47811826
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075336 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.506259 s ] [ CPU TIME: 1056.252606 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.7614210696878
|
|
|
|
|
* S^2 of state 1 0.1451999472601765E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 20
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique beta determinants 12
|
|
|
|
|
* Number of unique alpha determinants 12
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075432 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.554391 s ] [ CPU TIME: 1059.649927 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075432 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.554769 s ] [ CPU TIME: 1059.677153 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 20
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.7614210696878
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075432 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.559091 s ] [ CPU TIME: 1059.987085 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.075432 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 21.559453 s ] [ CPU TIME: 1060.013556 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* 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) 0.6055598706007003E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
19 -263.6509828090 0.00 2.6353672005 0.3583601644 0.6399
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.076180 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.216392 s ] [ CPU TIME: 1083.734361 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.076180 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.216776 s ] [ CPU TIME: 1083.761331 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* 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
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.8188841105020914E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 20
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.76142107
|
|
|
|
|
# PT2 -0.88956174 0.00000000
|
|
|
|
|
# rPT2 -0.65487914 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.65098281 0.00000000
|
|
|
|
|
# E+rPT2 -263.41630021 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 1.451999472601765E-002
|
|
|
|
|
E = -262.761421069688
|
|
|
|
|
Variance = 2.63536720047122
|
|
|
|
|
PT norm = 0.598631910599668
|
|
|
|
|
PT2 = -0.889561739351719
|
|
|
|
|
rPT2 = -0.654879142272527
|
|
|
|
|
E+PT2 = -263.650982809040 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.416300211960 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.44740433828
|
|
|
|
|
Vee = 297.128309485235
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.475629406179
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.6658 -263.66274511
|
|
|
|
|
-0.6716 -263.88111482
|
|
|
|
|
-0.6761 -264.42288682
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.077423 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.271040 s ] [ CPU TIME: 1087.528242 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.7726904895443
|
|
|
|
|
* S^2 of state 1 0.9733856834057877E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 40
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
* Number of unique beta determinants 20
|
|
|
|
|
* Number of unique alpha determinants 20
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.077488 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.484046 s ] [ CPU TIME: 1102.372445 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.077488 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.484425 s ] [ CPU TIME: 1102.399743 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 40
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.7726904895443
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.077488 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.488993 s ] [ CPU TIME: 1102.722597 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.077488 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 22.489368 s ] [ CPU TIME: 1102.749553 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* 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) 0.6272207200527191E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
39 -263.6408912285 0.00 2.6096427035 0.3426342719 0.7948
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.077866 GB ] [ VIRT MEM : 8.185600 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23.302206 s ] [ CPU TIME: 1141.474511 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.077866 GB ] [ VIRT MEM : 8.185600 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23.302574 s ] [ CPU TIME: 1141.498743 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* 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
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.9727441592242078E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 40
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.77269049
|
|
|
|
|
# PT2 -0.86820074 0.00000000
|
|
|
|
|
# rPT2 -0.64663979 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.64089123 0.00000000
|
|
|
|
|
# E+rPT2 -263.41933028 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 40
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 9.733856834057877E-003
|
|
|
|
|
E = -262.772690489544
|
|
|
|
|
Variance = 2.60964270354358
|
|
|
|
|
PT norm = 0.585349700503904
|
|
|
|
|
PT2 = -0.868200738995741
|
|
|
|
|
rPT2 = -0.646639786559337
|
|
|
|
|
E+PT2 = -263.640891228540 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.419330276104 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.52642339855
|
|
|
|
|
Vee = 297.161334271540
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.510354260284
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.6549 -263.65713528
|
|
|
|
|
-0.6658 -263.66042792
|
|
|
|
|
-0.6716 -263.79349715
|
|
|
|
|
-0.6761 -264.14720317
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.078506 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23.350756 s ] [ CPU TIME: 1144.725107 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.7858938813451
|
|
|
|
|
* S^2 of state 1 0.1101473999796406E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 80
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique beta determinants 41
|
|
|
|
|
* Number of unique alpha determinants 41
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.078690 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23.547846 s ] [ CPU TIME: 1158.335726 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.078690 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23.548215 s ] [ CPU TIME: 1158.362219 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 80
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.7858938813451
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.078690 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23.552815 s ] [ CPU TIME: 1158.687284 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.078690 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 23.553177 s ] [ CPU TIME: 1158.713316 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* 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) 0.6705424189567566E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
5 -263.5721333059 0.731E-01 2.6117127300 0.2874398438 1.0153
|
|
|
|
|
77 -263.6312405894 0.00 2.5828193408 0.3255550659 1.4442
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.079899 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 25.051814 s ] [ CPU TIME: 1244.565540 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 80
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.079899 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 25.052154 s ] [ CPU TIME: 1244.591683 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* 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
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.1150172178157264
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 80
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.78589388
|
|
|
|
|
# PT2 -0.84534671 0.00000000
|
|
|
|
|
# rPT2 -0.63773036 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.63124059 0.00000000
|
|
|
|
|
# E+rPT2 -263.42362424 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 80
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 1.101473999796406E-002
|
|
|
|
|
E = -262.785893881345
|
|
|
|
|
Variance = 2.58281934075533
|
|
|
|
|
PT norm = 0.570574329870973
|
|
|
|
|
PT2 = -0.845346708010944
|
|
|
|
|
rPT2 = -0.637730358966317
|
|
|
|
|
E+PT2 = -263.631240589356 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.423624240311 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.54559846738
|
|
|
|
|
Vee = 297.154616882492
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.523043326365
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.6466 -263.73098308
|
|
|
|
|
-0.6549 -263.69630763
|
|
|
|
|
-0.6658 -263.68036760
|
|
|
|
|
-0.6716 -263.76376124
|
|
|
|
|
-0.6761 -264.01221282
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.080082 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 25.154672 s ] [ CPU TIME: 1251.846062 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.8040912113599
|
|
|
|
|
* S^2 of state 1 0.1932637301341229E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 160
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique beta determinants 72
|
|
|
|
|
* Number of unique alpha determinants 72
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.080139 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26.819007 s ] [ CPU TIME: 1267.508119 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.080139 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26.819374 s ] [ CPU TIME: 1267.534757 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.8040912113599
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.080139 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26.823770 s ] [ CPU TIME: 1267.849962 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.080139 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 26.824132 s ] [ CPU TIME: 1267.876202 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 160
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.7571858167648315E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
3 -263.4734617308 0.175 2.4096649446 0.2298512357 1.1852
|
|
|
|
|
154 -263.6188909065 0.00 2.5401321854 0.3056351490 2.1405
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.080498 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28.983960 s ] [ CPU TIME: 1403.614004 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 160
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.080498 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 28.984326 s ] [ CPU TIME: 1403.638582 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 160
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.1393933486731993
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 160
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.80409121
|
|
|
|
|
# PT2 -0.81479970 0.00000000
|
|
|
|
|
# rPT2 -0.62406385 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.61889091 0.00000000
|
|
|
|
|
# E+rPT2 -263.42815506 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 160
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 1.932637301341229E-002
|
|
|
|
|
E = -262.804091211360
|
|
|
|
|
Variance = 2.54013218543395
|
|
|
|
|
PT norm = 0.552842788699477
|
|
|
|
|
PT2 = -0.814799695097009
|
|
|
|
|
rPT2 = -0.624063847936734
|
|
|
|
|
E+PT2 = -263.618890906457 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.428155059297 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.55049329544
|
|
|
|
|
Vee = 297.128952864832
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.535404842068
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.6377 -263.63504915
|
|
|
|
|
-0.6466 -263.66920320
|
|
|
|
|
-0.6549 -263.67214496
|
|
|
|
|
-0.6658 -263.67101431
|
|
|
|
|
-0.6716 -263.72551517
|
|
|
|
|
-0.6761 -263.89580225
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.088142 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 29.082056 s ] [ CPU TIME: 1410.411785 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.8293274666444
|
|
|
|
|
* S^2 of state 1 0.2629688130924816E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 320
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique beta determinants 127
|
|
|
|
|
* Number of unique alpha determinants 127
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.088280 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 29.135939 s ] [ CPU TIME: 1414.072977 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.088280 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 29.136304 s ] [ CPU TIME: 1414.099662 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.8293274666444
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.088280 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 29.140910 s ] [ CPU TIME: 1414.429779 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.088280 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 29.141272 s ] [ CPU TIME: 1414.456144 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 320
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.9304726123809814E-02
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
3 -263.4531505751 0.176 2.4909976465 0.2046598135 1.3390
|
|
|
|
|
184 -263.5982623263 0.456E-02 2.4579424738 0.2800664060 2.3396
|
|
|
|
|
283 -263.5991108649 0.339E-02 2.4706960542 0.2791234616 3.3712
|
|
|
|
|
313 -263.6032613024 0.00 2.4786890380 0.2807974819 3.5633
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.088436 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 32.725390 s ] [ CPU TIME: 1655.125406 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 320
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.088436 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 32.725763 s ] [ CPU TIME: 1655.148369 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 320
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.1728999396311078
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 320
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.82932747
|
|
|
|
|
# PT2 -0.77393384 0.00000000
|
|
|
|
|
# rPT2 -0.60425934 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.60326130 0.00000000
|
|
|
|
|
# E+rPT2 -263.43358680 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 320
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 2.629688130924816E-002
|
|
|
|
|
E = -262.829327466644
|
|
|
|
|
Variance = 2.47868903803328
|
|
|
|
|
PT norm = 0.529903276004607
|
|
|
|
|
PT2 = -0.773933835710804
|
|
|
|
|
rPT2 = -0.604259335793177
|
|
|
|
|
E+PT2 = -263.603261302355 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.433586802438 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.53672053774
|
|
|
|
|
Vee = 297.079532738010
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.545815955911
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.6241 -263.59931578
|
|
|
|
|
-0.6377 -263.61255705
|
|
|
|
|
-0.6466 -263.63297346
|
|
|
|
|
-0.6549 -263.64195893
|
|
|
|
|
-0.6658 -263.64816409
|
|
|
|
|
-0.6716 -263.68453547
|
|
|
|
|
-0.6761 -263.79681144
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
|
|
|
|
Diagonalization of H using Lapack
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.099483 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 33.157165 s ] [ CPU TIME: 1683.160892 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.8641621342234
|
|
|
|
|
* S^2 of state 1 0.3275557845160602E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 640
|
|
|
|
|
--------------------------------------------------------------------------------
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique beta determinants 213
|
|
|
|
|
* Number of unique alpha determinants 212
|
2020-11-05 11:14:40 +01:00
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.099483 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 35.786197 s ] [ CPU TIME: 1713.207933 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.099483 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 35.786565 s ] [ CPU TIME: 1713.234427 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.8641621342234
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.099483 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 35.791570 s ] [ CPU TIME: 1713.588218 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.099483 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 35.791946 s ] [ CPU TIME: 1713.614991 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 640
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.1277046203613281E-01
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
3 -263.4644545708 0.137 2.3560889477 0.1888432001 1.9506
|
|
|
|
|
214 -263.5841644337 0.371E-02 2.3928111107 0.2498482169 2.9531
|
|
|
|
|
343 -263.5865614805 0.362E-02 2.4057535440 0.2503167686 3.9700
|
|
|
|
|
424 -263.5861607419 0.324E-02 2.4083327233 0.2498362964 4.9938
|
|
|
|
|
558 -263.5865084448 0.281E-02 2.4071118560 0.2501360534 5.9945
|
|
|
|
|
628 -263.5867924315 0.00 2.3997002178 0.2508316534 6.6119
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.100582 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.425977 s ] [ CPU TIME: 2175.039850 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 640
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.100582 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.426344 s ] [ CPU TIME: 2175.063586 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 640
|
|
|
|
|
* Number of comb teeth 1
|
|
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.2181046174734604
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 640
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.86416213
|
|
|
|
|
# PT2 -0.72263030 0.00000000
|
|
|
|
|
# rPT2 -0.57771987 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.58679243 0.00000000
|
|
|
|
|
# E+rPT2 -263.44188200 0.00000000
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 640
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 3.275557845160602E-002
|
|
|
|
|
E = -262.864162134223
|
|
|
|
|
Variance = 2.39970021779085
|
|
|
|
|
PT norm = 0.500830962870112
|
|
|
|
|
PT2 = -0.722630297260685
|
|
|
|
|
rPT2 = -0.577719867668934
|
|
|
|
|
E+PT2 = -263.586792431484 +/- 0.000000000000000E+000
|
|
|
|
|
E+rPT2 = -263.441882001892 +/- 0.000000000000000E+000
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.76163125015
|
|
|
|
|
Vee = 297.168573046018
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.646851692728
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.6043 -263.62245463
|
|
|
|
|
-0.6241 -263.61339881
|
|
|
|
|
-0.6377 -263.61577837
|
|
|
|
|
-0.6466 -263.62543545
|
|
|
|
|
-0.6549 -263.63133869
|
|
|
|
|
-0.6658 -263.63649792
|
|
|
|
|
-0.6716 -263.65954888
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique alpha determinants 363
|
|
|
|
|
* Number of unique beta determinants 363
|
2020-11-05 11:14:40 +01:00
|
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.657273 s ] [ CPU TIME: 2190.549940 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.658213 s ] [ CPU TIME: 2190.616747 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.659353 s ] [ CPU TIME: 2190.696958 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.660095 s ] [ CPU TIME: 2190.749227 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.660433 s ] [ CPU TIME: 2190.773419 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 1280
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory(Gb) 0.2894476056098938E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-10 10:07:46 +01:00
|
|
|
1 -262.8642044971 0.032763 0.216E-01
|
|
|
|
|
2 -262.9092392270 0.041362 0.215E-02
|
|
|
|
|
3 -262.9098765999 0.040578 0.671E-04
|
|
|
|
|
4 -262.9099513910 0.041313 0.196E-05
|
|
|
|
|
5 -262.9099542847 0.041260 0.720E-07
|
|
|
|
|
6 -262.9099543742 0.041254 0.219E-08
|
|
|
|
|
7 -262.9099543772 0.041255 0.495E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.101807 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.774972 s ] [ CPU TIME: 2198.869276 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.101807 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.775359 s ] [ CPU TIME: 2198.897467 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.9099543771594
|
|
|
|
|
* S^2 of state 1 0.4125520239143664E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 1280
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.101944 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.867849 s ] [ CPU TIME: 2204.673646 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.101944 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.868221 s ] [ CPU TIME: 2204.700725 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of comb teeth 63
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.9099543771594
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.101944 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.877824 s ] [ CPU TIME: 2205.387493 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.101944 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 42.878204 s ] [ CPU TIME: 2205.415238 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of comb teeth 63
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 1280
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory (Gb) 0.1970378160476684E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
3 -263.5695266770 0.239E-03 2.2856656386 0.2178853559 2.9874
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.106739 GB ] [ VIRT MEM : 8.366695 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 46.554147 s ] [ CPU TIME: 2454.716905 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 1280
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.106739 GB ] [ VIRT MEM : 8.366695 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 46.554520 s ] [ CPU TIME: 2454.740535 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 1280
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of comb teeth 63
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.2763543742010232
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 1280
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.90995438
|
|
|
|
|
# PT2 -0.66004685 0.00044858
|
|
|
|
|
# rPT2 -0.54189014 0.00036828
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.57000122 0.00044858
|
|
|
|
|
# E+rPT2 -263.45184451 0.00036828
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 1280
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 4.125520239143664E-002
|
|
|
|
|
E = -262.909954377159
|
|
|
|
|
Variance = 2.28736901522281
|
|
|
|
|
PT norm = 0.466953433636674
|
|
|
|
|
PT2 = -0.660046846856226
|
|
|
|
|
rPT2 = -0.541890136188608
|
|
|
|
|
E+PT2 = -263.570001224016 +/- 4.485811100664618E-004
|
|
|
|
|
E+rPT2 = -263.451844513348 +/- 3.682794334725475E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.75887172866
|
|
|
|
|
Vee = 297.096891169954
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.669981804368
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.5777 -263.60251789
|
|
|
|
|
-0.6043 -263.61017281
|
|
|
|
|
-0.6241 -263.60935355
|
|
|
|
|
-0.6377 -263.61133878
|
|
|
|
|
-0.6466 -263.61714101
|
|
|
|
|
-0.6549 -263.62136890
|
|
|
|
|
-0.6658 -263.62546711
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique alpha determinants 610
|
|
|
|
|
* Number of unique beta determinants 610
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.106785 GB ] [ VIRT MEM : 8.366695 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 47.262793 s ] [ CPU TIME: 2472.432629 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 2560
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory(Gb) 0.5321692675352097E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-10 10:07:46 +01:00
|
|
|
1 -262.9101007156 0.041497 0.261E-01
|
|
|
|
|
2 -262.9673091578 0.050803 0.191E-02
|
|
|
|
|
3 -262.9680382315 0.049503 0.756E-04
|
|
|
|
|
4 -262.9681178276 0.050210 0.321E-05
|
|
|
|
|
5 -262.9681218824 0.050176 0.230E-06
|
|
|
|
|
6 -262.9681221699 0.050166 0.901E-08
|
|
|
|
|
7 -262.9681221828 0.050168 0.266E-09
|
|
|
|
|
8 -262.9681221832 0.050168 0.862E-11
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.111282 GB ] [ VIRT MEM : 8.366695 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 47.334697 s ] [ CPU TIME: 2477.558483 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.111282 GB ] [ VIRT MEM : 8.366695 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 47.335078 s ] [ CPU TIME: 2477.586456 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -262.9681221831948
|
|
|
|
|
* S^2 of state 1 0.5016820684390765E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 2560
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.110126 GB ] [ VIRT MEM : 8.362789 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 47.455641 s ] [ CPU TIME: 2484.351594 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.110126 GB ] [ VIRT MEM : 8.362789 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 47.456020 s ] [ CPU TIME: 2484.379600 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of comb teeth 83
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -262.9681221831948
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.110126 GB ] [ VIRT MEM : 8.362789 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 47.463707 s ] [ CPU TIME: 2484.929845 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.110126 GB ] [ VIRT MEM : 8.362789 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 47.464075 s ] [ CPU TIME: 2484.956828 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of comb teeth 83
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 2560
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory (Gb) 0.3356732130050659E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
3 -263.5539647766 0.550E-03 2.1455710733 0.1812908198 5.1279
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.135952 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53.329257 s ] [ CPU TIME: 2893.247769 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 2560
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.135952 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53.329636 s ] [ CPU TIME: 2893.270740 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 2560
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of comb teeth 83
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.3482676910897987
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 2560
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -262.96812218
|
|
|
|
|
# PT2 -0.58605331 0.00028866
|
|
|
|
|
# rPT2 -0.49611711 0.00024436
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.55417550 0.00028866
|
|
|
|
|
# E+rPT2 -263.46423929 0.00024436
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 2560
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 5.016820684390765E-002
|
|
|
|
|
E = -262.968122183195
|
|
|
|
|
Variance = 2.14725501196199
|
|
|
|
|
PT norm = 0.425770124646153
|
|
|
|
|
PT2 = -0.586053314984913
|
|
|
|
|
rPT2 = -0.496117107067899
|
|
|
|
|
E+PT2 = -263.554175498180 +/- 2.886595807194035E-004
|
|
|
|
|
E+rPT2 = -263.464239290263 +/- 2.443616518364545E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.75687108223
|
|
|
|
|
Vee = 297.000315457506
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.706389064353
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.5419 -263.59858174
|
|
|
|
|
-0.5777 -263.60013480
|
|
|
|
|
-0.6043 -263.60435954
|
|
|
|
|
-0.6241 -263.60509573
|
|
|
|
|
-0.6377 -263.60680006
|
|
|
|
|
-0.6466 -263.61058802
|
|
|
|
|
-0.6549 -263.61362743
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique alpha determinants 1050
|
|
|
|
|
* Number of unique beta determinants 1050
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.136063 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53.555995 s ] [ CPU TIME: 2908.337582 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 5120
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory(Gb) 0.1001660153269768E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-10 10:07:46 +01:00
|
|
|
1 -262.9681372551 0.050161 0.276E-01
|
|
|
|
|
2 -263.0364866407 0.052805 0.208E-02
|
|
|
|
|
3 -263.0373679288 0.050789 0.638E-04
|
|
|
|
|
4 -263.0374541467 0.051234 0.226E-05
|
|
|
|
|
5 -263.0374577712 0.051220 0.159E-06
|
|
|
|
|
6 -263.0374580065 0.051215 0.880E-08
|
|
|
|
|
7 -263.0374580193 0.051218 0.272E-09
|
|
|
|
|
8 -263.0374580197 0.051218 0.799E-11
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.145222 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53.632620 s ] [ CPU TIME: 2913.839144 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.145222 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53.633013 s ] [ CPU TIME: 2913.868303 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -263.0374580197090
|
|
|
|
|
* S^2 of state 1 0.5121784826435127E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 5120
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.145256 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53.891208 s ] [ CPU TIME: 2928.482205 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.145256 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53.891597 s ] [ CPU TIME: 2928.510117 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of comb teeth 100
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -263.0374580197090
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.145760 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53.898388 s ] [ CPU TIME: 2928.997573 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.145760 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 53.898774 s ] [ CPU TIME: 2929.025229 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of comb teeth 100
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
* Number of tasks 5120
|
|
|
|
|
* Number of fragmented tasks 0
|
|
|
|
|
* Number of threads for PT2 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory (Gb) 0.6129371523857117E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
3 -263.5438845743 0.111E-02 1.9828576082 0.1454455600 9.2712
|
|
|
|
|
9 -263.5433826787 0.527E-03 1.9777515872 0.1454748979 10.4970
|
|
|
|
|
10 -263.5432070695 0.527E-03 1.9765984088 0.1454383014 12.3208
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.202618 GB ] [ VIRT MEM : 8.429405 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 66.253337 s ] [ CPU TIME: 3803.139526 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 5120
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.202618 GB ] [ VIRT MEM : 8.429405 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 66.253732 s ] [ CPU TIME: 3803.167229 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 5120
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of comb teeth 100
|
2020-11-05 11:14:40 +01:00
|
|
|
* pt2_n_tasks_max 1
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.4311199071261531
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 5120
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -263.03745802
|
|
|
|
|
# PT2 -0.50547721 0.00055073
|
|
|
|
|
# rPT2 -0.44131639 0.00048083
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.54293523 0.00055073
|
|
|
|
|
# E+rPT2 -263.47877441 0.00048083
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 5120
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 5.121784826435127E-002
|
|
|
|
|
E = -263.037458019709
|
|
|
|
|
Variance = 1.97533599252050
|
|
|
|
|
PT norm = 0.381293951415319
|
|
|
|
|
PT2 = -0.505477212436119
|
|
|
|
|
rPT2 = -0.441316394299252
|
|
|
|
|
E+PT2 = -263.542935232145 +/- 5.507322383074114E-004
|
|
|
|
|
E+rPT2 = -263.478774414008 +/- 4.808271464164157E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.77734747973
|
|
|
|
|
Vee = 296.904030466233
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.753814616616
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.4961 -263.59582742
|
|
|
|
|
-0.5419 -263.59694814
|
|
|
|
|
-0.5777 -263.59816099
|
|
|
|
|
-0.6043 -263.60079721
|
|
|
|
|
-0.6241 -263.60175061
|
|
|
|
|
-0.6377 -263.60312436
|
|
|
|
|
-0.6466 -263.60571238
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique alpha determinants 1829
|
|
|
|
|
* Number of unique beta determinants 1829
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.203564 GB ] [ VIRT MEM : 8.429405 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 66.319083 s ] [ CPU TIME: 3807.644105 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 10240
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory(Gb) 0.1910804957151413E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-10 10:07:46 +01:00
|
|
|
1 -263.0374592666 0.051217 0.277E-01
|
|
|
|
|
2 -263.1150316557 0.048466 0.202E-02
|
|
|
|
|
3 -263.1160262094 0.046452 0.603E-04
|
|
|
|
|
4 -263.1161203962 0.046726 0.197E-05
|
|
|
|
|
5 -263.1161240101 0.046672 0.136E-06
|
|
|
|
|
6 -263.1161242123 0.046668 0.506E-08
|
|
|
|
|
7 -263.1161242210 0.046671 0.122E-09
|
|
|
|
|
8 -263.1161242213 0.046672 0.328E-11
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.216618 GB ] [ VIRT MEM : 8.444794 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 66.492661 s ] [ CPU TIME: 3819.897297 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.213985 GB ] [ VIRT MEM : 8.440205 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 66.493486 s ] [ CPU TIME: 3819.955655 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -263.1161242212509
|
|
|
|
|
* S^2 of state 1 0.4667196775839780E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 10240
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.212608 GB ] [ VIRT MEM : 8.437904 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 66.810867 s ] [ CPU TIME: 3834.562715 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.212608 GB ] [ VIRT MEM : 8.437904 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 66.811265 s ] [ CPU TIME: 3834.591418 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -263.1161242212509
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.207615 GB ] [ VIRT MEM : 8.433315 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 66.821532 s ] [ CPU TIME: 3835.317844 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.207615 GB ] [ VIRT MEM : 8.433315 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 66.821932 s ] [ CPU TIME: 3835.346238 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of tasks 10717
|
|
|
|
|
* Number of fragmented tasks 477
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.1167822659015656
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
3 -263.5358648463 0.263E-02 1.7647666030 0.1115167974 9.0199
|
|
|
|
|
7 -263.5378573062 0.132E-02 1.7718811805 0.1120238466 10.8220
|
|
|
|
|
9 -263.5377177878 0.933E-03 1.7715914570 0.1119635734 12.5499
|
|
|
|
|
12 -263.5378468434 0.695E-03 1.7711534881 0.1120248546 14.0959
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.338203 GB ] [ VIRT MEM : 8.550873 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 83.045349 s ] [ CPU TIME: 4989.476775 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 10240
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.338203 GB ] [ VIRT MEM : 8.550873 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 83.045758 s ] [ CPU TIME: 4989.506072 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 10240
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 2
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.5215457504601523
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 10240
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -263.11612422
|
|
|
|
|
# PT2 -0.42142168 0.00070819
|
|
|
|
|
# rPT2 -0.37898076 0.00063687
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.53754590 0.00070819
|
|
|
|
|
# E+rPT2 -263.49510498 0.00063687
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 10240
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 4.667196775839780E-002
|
|
|
|
|
E = -263.116124221251
|
|
|
|
|
Variance = 1.76906225895810
|
|
|
|
|
PT norm = 0.334644612222013
|
|
|
|
|
PT2 = -0.421421679674568
|
|
|
|
|
rPT2 = -0.378980755553321
|
|
|
|
|
E+PT2 = -263.537545900925 +/- 7.081878454161156E-004
|
|
|
|
|
E+rPT2 = -263.495104976804 +/- 6.368670091598862E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.74069473796
|
|
|
|
|
Vee = 296.775014992071
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.767511147456
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.4413 -263.59438958
|
|
|
|
|
-0.4961 -263.59498367
|
|
|
|
|
-0.5419 -263.59578397
|
|
|
|
|
-0.5777 -263.59669047
|
|
|
|
|
-0.6043 -263.59843803
|
|
|
|
|
-0.6241 -263.59928965
|
|
|
|
|
-0.6377 -263.60035791
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique alpha determinants 3127
|
|
|
|
|
* Number of unique beta determinants 3128
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.339840 GB ] [ VIRT MEM : 8.550873 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 83.142473 s ] [ CPU TIME: 4996.341549 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 20480
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory(Gb) 0.3652581945061684E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-10 10:07:46 +01:00
|
|
|
1 -263.1161288732 0.046675 0.269E-01
|
|
|
|
|
2 -263.2003954270 0.041668 0.176E-02
|
|
|
|
|
3 -263.2014091325 0.040065 0.599E-04
|
|
|
|
|
4 -263.2015107568 0.040162 0.152E-05
|
|
|
|
|
5 -263.2015136600 0.040138 0.893E-07
|
|
|
|
|
6 -263.2015137941 0.040128 0.356E-08
|
|
|
|
|
7 -263.2015138003 0.040129 0.126E-09
|
|
|
|
|
8 -263.2015138005 0.040129 0.485E-11
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.357780 GB ] [ VIRT MEM : 8.574665 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 83.528999 s ] [ CPU TIME: 5024.093874 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.349659 GB ] [ VIRT MEM : 8.560795 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 83.530600 s ] [ CPU TIME: 5024.208893 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -263.2015138005049
|
|
|
|
|
* S^2 of state 1 0.4012925076903609E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 20480
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.346550 GB ] [ VIRT MEM : 8.553432 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 83.993415 s ] [ CPU TIME: 5045.758504 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.346550 GB ] [ VIRT MEM : 8.553432 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 83.993833 s ] [ CPU TIME: 5045.788675 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -263.2015138005049
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.346241 GB ] [ VIRT MEM : 8.554665 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 84.005944 s ] [ CPU TIME: 5046.657921 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.346241 GB ] [ VIRT MEM : 8.554665 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 84.006354 s ] [ CPU TIME: 5046.687952 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of tasks 21850
|
|
|
|
|
* Number of fragmented tasks 685
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.2277225911617279
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
3 -263.5367790364 0.197E-02 1.5278976611 0.0816416420 12.1516
|
|
|
|
|
8 -263.5370077080 0.813E-03 1.5296417929 0.0815796515 13.5726
|
|
|
|
|
9 -263.5372563152 0.758E-03 1.5319663221 0.0815849544 15.2183
|
|
|
|
|
10 -263.5375736932 0.727E-03 1.5333615347 0.0816440380 16.4146
|
|
|
|
|
11 -263.5376917219 0.667E-03 1.5338337670 0.0816758420 18.4880
|
|
|
|
|
14 -263.5379395473 0.637E-03 1.5343313123 0.0817594951 20.1682
|
|
|
|
|
15 -263.5377632339 0.621E-03 1.5330508785 0.0817359290 21.4031
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.564426 GB ] [ VIRT MEM : 8.744419 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 106.039860 s ] [ CPU TIME: 6616.739663 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 20480
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.564426 GB ] [ VIRT MEM : 8.744419 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 106.050814 s ] [ CPU TIME: 6617.516076 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 20480
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 3
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.6158274469450818
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 20480
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -263.20151380
|
|
|
|
|
# PT2 -0.33640398 0.00060087
|
|
|
|
|
# rPT2 -0.31098178 0.00055546
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.53791778 0.00060087
|
|
|
|
|
# E+rPT2 -263.51249558 0.00055546
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 20480
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 4.012925076903609E-002
|
|
|
|
|
E = -263.201513800505
|
|
|
|
|
Variance = 1.53435195075011
|
|
|
|
|
PT norm = 0.285916402040301
|
|
|
|
|
PT2 = -0.336403975700299
|
|
|
|
|
rPT2 = -0.310981778508976
|
|
|
|
|
E+PT2 = -263.537917776205 +/- 6.008706706468338E-004
|
|
|
|
|
E+rPT2 = -263.512495579014 +/- 5.554626083792379E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.76467377839
|
|
|
|
|
Vee = 296.662598791623
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.818516809084
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.3790 -263.59202855
|
|
|
|
|
-0.4413 -263.59300572
|
|
|
|
|
-0.4961 -263.59371411
|
|
|
|
|
-0.5419 -263.59443482
|
|
|
|
|
-0.5777 -263.59518809
|
|
|
|
|
-0.6043 -263.59643991
|
|
|
|
|
-0.6241 -263.59716496
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique alpha determinants 5633
|
|
|
|
|
* Number of unique beta determinants 5634
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.565529 GB ] [ VIRT MEM : 8.744419 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 106.293790 s ] [ CPU TIME: 6634.749892 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 40960
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory(Gb) 0.7108957692980766E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-10 10:07:46 +01:00
|
|
|
1 -263.2015191711 0.040122 0.233E-01
|
|
|
|
|
2 -263.2839228567 0.030850 0.132E-02
|
|
|
|
|
3 -263.2848167793 0.029672 0.503E-04
|
|
|
|
|
4 -263.2849074460 0.029655 0.146E-05
|
|
|
|
|
5 -263.2849102638 0.029620 0.114E-06
|
|
|
|
|
6 -263.2849104589 0.029609 0.624E-08
|
|
|
|
|
7 -263.2849104707 0.029610 0.225E-09
|
|
|
|
|
8 -263.2849104711 0.029611 0.827E-11
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.598454 GB ] [ VIRT MEM : 8.791794 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 107.455380 s ] [ CPU TIME: 6718.169273 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.582161 GB ] [ VIRT MEM : 8.763954 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 107.457955 s ] [ CPU TIME: 6718.354800 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -263.2849104711443
|
|
|
|
|
* S^2 of state 1 0.2961105597278386E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 40960
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.568089 GB ] [ VIRT MEM : 8.746204 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 111.603469 s ] [ CPU TIME: 6768.374178 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.568089 GB ] [ VIRT MEM : 8.746204 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 111.603947 s ] [ CPU TIME: 6768.408340 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -263.2849104711443
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.567913 GB ] [ VIRT MEM : 8.746204 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 111.618333 s ] [ CPU TIME: 6769.426744 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.567913 GB ] [ VIRT MEM : 8.746204 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 111.618798 s ] [ CPU TIME: 6769.459787 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of tasks 56082
|
|
|
|
|
* Number of fragmented tasks 12350
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.4496032416820526
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
3 -263.5426046344 0.545E-03 1.2860712155 0.0570134204 13.8867
|
|
|
|
|
6 -263.5428943726 0.111E-02 1.2833056164 0.0571942462 16.5611
|
|
|
|
|
8 -263.5432459096 0.849E-03 1.2831554024 0.0573332649 18.6891
|
|
|
|
|
9 -263.5428838082 0.834E-03 1.2817464911 0.0572431377 21.0255
|
|
|
|
|
11 -263.5427123740 0.688E-03 1.2816518961 0.0571833685 23.9257
|
|
|
|
|
12 -263.5429248845 0.663E-03 1.2848772681 0.0571653037 26.5667
|
|
|
|
|
15 -263.5427900019 0.568E-03 1.2824362976 0.0571979722 28.0666
|
|
|
|
|
17 -263.5426843571 0.533E-03 1.2821108557 0.0571760959 30.6717
|
|
|
|
|
18 -263.5427658439 0.509E-03 1.2832875279 0.0571680898 32.1064
|
|
|
|
|
20 -263.5428860799 0.442E-03 1.2833118627 0.0572180061 34.6636
|
|
|
|
|
22 -263.5430167397 0.418E-03 1.2848557176 0.0572175398 35.9962
|
2020-11-05 11:14:40 +01:00
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.809696 GB ] [ VIRT MEM : 8.930931 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 147.791334 s ] [ CPU TIME: 9349.428251 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 40960
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.809696 GB ] [ VIRT MEM : 8.930931 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 147.791816 s ] [ CPU TIME: 9349.462821 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 40960
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 5
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.7044474117992536
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 40960
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -263.28491047
|
|
|
|
|
# PT2 -0.25810627 0.00041769
|
|
|
|
|
# rPT2 -0.24413733 0.00039508
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.54301674 0.00041769
|
|
|
|
|
# E+rPT2 -263.52904780 0.00039508
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 40960
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 2.961105597278386E-002
|
|
|
|
|
E = -263.284910471144
|
|
|
|
|
Variance = 1.28485571761176
|
|
|
|
|
PT norm = 0.239201880856023
|
|
|
|
|
PT2 = -0.258106268573101
|
|
|
|
|
rPT2 = -0.244137331112284
|
|
|
|
|
E+PT2 = -263.543016739717 +/- 4.176864252112901E-004
|
|
|
|
|
E+rPT2 = -263.529047802257 +/- 3.950808698163554E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.81170808791
|
|
|
|
|
Vee = 296.560831795118
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.883921444475
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.3110 -263.58950182
|
|
|
|
|
-0.3790 -263.59059702
|
|
|
|
|
-0.4413 -263.59153794
|
|
|
|
|
-0.4961 -263.59227324
|
|
|
|
|
-0.5419 -263.59295576
|
|
|
|
|
-0.5777 -263.59362248
|
|
|
|
|
-0.6043 -263.59458744
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique alpha determinants 10801
|
|
|
|
|
* Number of unique beta determinants 10797
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.814419 GB ] [ VIRT MEM : 8.930931 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 148.347924 s ] [ CPU TIME: 9389.211096 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 81920
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory(Gb) 0.1406749859452248
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-10 10:07:46 +01:00
|
|
|
1 -263.2849128394 0.029612 0.179E-01
|
|
|
|
|
2 -263.3546484296 0.016195 0.767E-03
|
|
|
|
|
3 -263.3552844696 0.015559 0.450E-04
|
|
|
|
|
4 -263.3553621676 0.015497 0.123E-05
|
|
|
|
|
5 -263.3553646456 0.015470 0.894E-07
|
|
|
|
|
6 -263.3553648131 0.015462 0.445E-08
|
|
|
|
|
7 -263.3553648223 0.015462 0.173E-09
|
|
|
|
|
8 -263.3553648227 0.015462 0.632E-11
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.884109 GB ] [ VIRT MEM : 9.033482 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 152.406928 s ] [ CPU TIME: 9680.727939 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.851135 GB ] [ VIRT MEM : 8.977810 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 152.411951 s ] [ CPU TIME: 9681.089249 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -263.3553648226637
|
|
|
|
|
* S^2 of state 1 0.1546211494825403E-01
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 81920
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.818577 GB ] [ VIRT MEM : 8.940697 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.724298 s ] [ CPU TIME: 9730.201896 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.818577 GB ] [ VIRT MEM : 8.940697 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.724830 s ] [ CPU TIME: 9730.240590 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
2020-11-10 10:07:46 +01:00
|
|
|
* PT2 Energy denominator -263.3553648226637
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.828384 GB ] [ VIRT MEM : 8.950485 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.753150 s ] [ CPU TIME: 9732.273603 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 2.828384 GB ] [ VIRT MEM : 8.950485 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 153.753717 s ] [ CPU TIME: 9732.314594 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of tasks 126500
|
|
|
|
|
* Number of fragmented tasks 18747
|
2020-11-05 11:14:40 +01:00
|
|
|
* Number of threads for PT2 72
|
|
|
|
|
* Memory (Gb) 0.8933645427227020
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
2020-11-10 10:07:46 +01:00
|
|
|
3 -263.5519507178 0.302E-02 1.0797701734 0.0393376937 16.5324
|
|
|
|
|
4 -263.5517118688 0.204E-02 1.0739310981 0.0394765374 20.6043
|
|
|
|
|
5 -263.5515102258 0.157E-02 1.0731230196 0.0394181744 25.2504
|
|
|
|
|
7 -263.5510988868 0.116E-02 1.0665358432 0.0394747408 26.7410
|
|
|
|
|
8 -263.5511085333 0.999E-03 1.0663226984 0.0394631229 29.6513
|
|
|
|
|
9 -263.5507524243 0.950E-03 1.0642741234 0.0393941499 34.3810
|
|
|
|
|
11 -263.5502908738 0.842E-03 1.0603071979 0.0393600421 37.6852
|
|
|
|
|
12 -263.5504275370 0.810E-03 1.0616184778 0.0393654783 39.1546
|
|
|
|
|
13 -263.5505889272 0.762E-03 1.0624018105 0.0393938490 41.5603
|
|
|
|
|
14 -263.5507334765 0.720E-03 1.0623050029 0.0394563141 43.5515
|
|
|
|
|
15 -263.5508281478 0.676E-03 1.0639495033 0.0394532096 49.9660
|
|
|
|
|
19 -263.5507687398 0.596E-03 1.0631536081 0.0394535617 53.1181
|
|
|
|
|
20 -263.5506488090 0.578E-03 1.0622634718 0.0394383240 56.1630
|
|
|
|
|
22 -263.5506678716 0.550E-03 1.0618933885 0.0394461096 63.7292
|
|
|
|
|
25 -263.5509335733 0.466E-03 1.0635917624 0.0394923220 65.4172
|
|
|
|
|
27 -263.5510720055 0.442E-03 1.0648677556 0.0395030474 69.4194
|
|
|
|
|
28 -263.5512375490 0.457E-03 1.0657294091 0.0395379289 70.7974
|
|
|
|
|
29 -263.5511009128 0.462E-03 1.0645468810 0.0395234469 73.5198
|
|
|
|
|
30 -263.5512259834 0.464E-03 1.0652744507 0.0395451894 75.8615
|
|
|
|
|
31 -263.5512502337 0.449E-03 1.0656123370 0.0395426682 77.7304
|
|
|
|
|
32 -263.5512271554 0.435E-03 1.0648963942 0.0395547933 79.9493
|
|
|
|
|
33 -263.5513338201 0.464E-03 1.0651353115 0.0395896500 83.4990
|
|
|
|
|
34 -263.5512286923 0.463E-03 1.0645553891 0.0395698637 84.9186
|
|
|
|
|
36 -263.5511348240 0.449E-03 1.0633251419 0.0395735488 87.3236
|
|
|
|
|
37 -263.5511194769 0.437E-03 1.0630763447 0.0395728529 89.3880
|
|
|
|
|
39 -263.5511378366 0.423E-03 1.0632400067 0.0395712667 92.1199
|
|
|
|
|
40 -263.5511820168 0.405E-03 1.0634298563 0.0395766900 93.8494
|
|
|
|
|
41 -263.5511149842 0.401E-03 1.0633780130 0.0395535420 97.4925
|
|
|
|
|
43 -263.5511142368 0.382E-03 1.0634339280 0.0395552560 100.9273
|
|
|
|
|
44 -263.5511119786 0.374E-03 1.0633250342 0.0395550141 102.3154
|
|
|
|
|
45 -263.5510825151 0.366E-03 1.0632817817 0.0395444429 106.2913
|
|
|
|
|
47 -263.5511906412 0.317E-03 1.0639977225 0.0395583367 107.4394
|
|
|
|
|
48 -263.5513008250 0.329E-03 1.0649892679 0.0395698467 108.4791
|
|
|
|
|
========== ================= =========== =============== =============== =================
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
|
|
|
|
|
|
|
|
|
.. >>>>> [ RES MEM : 3.452755 GB ] [ VIRT MEM : 9.474922 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 263.787457 s ] [ CPU TIME: 17586.361270 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of generators 81920
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.452755 GB ] [ VIRT MEM : 9.474922 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 263.788048 s ] [ CPU TIME: 17586.403477 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
* Number of selectors 81920
|
|
|
|
|
* Number of comb teeth 100
|
|
|
|
|
* pt2_n_tasks_max 9
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
|
|
|
|
|
# Total weight 1.000000
|
2020-11-10 10:07:46 +01:00
|
|
|
* Correlation ratio 0.7758434560770978
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
Summary at N_det = 81920
|
|
|
|
|
-----------------------------------
|
|
|
|
|
|
|
|
|
|
# ============ =============================
|
|
|
|
|
State 1
|
|
|
|
|
# ============ =============================
|
2020-11-10 10:07:46 +01:00
|
|
|
# E -263.35536482
|
|
|
|
|
# PT2 -0.19593600 0.00032903
|
|
|
|
|
# rPT2 -0.18847796 0.00031650
|
2020-11-05 11:14:40 +01:00
|
|
|
#
|
2020-11-10 10:07:46 +01:00
|
|
|
# E+PT2 -263.55130082 0.00032903
|
|
|
|
|
# E+rPT2 -263.54384278 0.00031650
|
2020-11-05 11:14:40 +01:00
|
|
|
# ============ =============================
|
|
|
|
|
|
|
|
|
|
N_det = 81920
|
|
|
|
|
N_states = 1
|
|
|
|
|
|
|
|
|
|
* State 1
|
2020-11-10 10:07:46 +01:00
|
|
|
< S^2 > = 1.546211494825403E-002
|
|
|
|
|
E = -263.355364822664
|
|
|
|
|
Variance = 1.06498926790160
|
|
|
|
|
PT norm = 0.198921709993886
|
|
|
|
|
PT2 = -0.195936002312203
|
|
|
|
|
rPT2 = -0.188477958391042
|
|
|
|
|
E+PT2 = -263.551300824976 +/- 3.290283506362515E-004
|
|
|
|
|
E+rPT2 = -263.543842781055 +/- 3.165043230895303E-004
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
-----
|
|
|
|
|
Energy components
|
|
|
|
|
=================
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
---------
|
|
|
|
|
|
|
|
|
|
Vnn = 209.082044377177
|
2020-11-10 10:07:46 +01:00
|
|
|
Ven = -1031.88440100083
|
|
|
|
|
Vee = 296.496894878745
|
2020-11-05 11:14:40 +01:00
|
|
|
Vecp = 0.000000000000000E+000
|
2020-11-10 10:07:46 +01:00
|
|
|
T = 262.950096922246
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
State 1
|
|
|
|
|
|
|
|
|
|
=========== ===================
|
|
|
|
|
minimum PT2 Extrapolated energy
|
|
|
|
|
=========== ===================
|
2020-11-10 10:07:46 +01:00
|
|
|
-0.2441 -263.59394265
|
|
|
|
|
-0.3110 -263.59181995
|
|
|
|
|
-0.3790 -263.59164617
|
|
|
|
|
-0.4413 -263.59195810
|
|
|
|
|
-0.4961 -263.59234898
|
|
|
|
|
-0.5419 -263.59278893
|
|
|
|
|
-0.5777 -263.59325886
|
2020-11-05 11:14:40 +01:00
|
|
|
=========== ===================
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Number of unique beta determinants 23587
|
|
|
|
|
* Number of unique alpha determinants 23579
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.447926 GB ] [ VIRT MEM : 9.463745 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 265.901527 s ] [ CPU TIME: 17737.698575 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
|
|
|
|
Davidson Diagonalization
|
|
|
|
|
------------------------
|
|
|
|
|
|
|
|
|
|
* Number of states 1
|
|
|
|
|
* Number of states in diagonalization 4
|
|
|
|
|
* Number of determinants 163840
|
|
|
|
|
* Number of threads for diagonalization 72
|
2020-11-10 10:07:46 +01:00
|
|
|
* Memory(Gb) 0.2870893925428391
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
===== ================ =========== ===========
|
|
|
|
|
Iter Energy S^2 Residual
|
|
|
|
|
===== ================ =========== ===========
|
2020-11-10 10:07:46 +01:00
|
|
|
1 -263.3553653859 0.015463 0.103E-01
|
|
|
|
|
2 -263.3986154330 0.004378 0.282E-03
|
|
|
|
|
3 -263.3989831424 0.004143 0.353E-04
|
|
|
|
|
4 -263.3990241966 0.004123 0.202E-05
|
|
|
|
|
5 -263.3990276309 0.004125 0.228E-06
|
|
|
|
|
6 -263.3990280278 0.004125 0.130E-07
|
|
|
|
|
7 -263.3990280548 0.004126 0.689E-09
|
|
|
|
|
8 -263.3990280563 0.004126 0.333E-10
|
2020-11-05 11:14:40 +01:00
|
|
|
====== ================ =========== ===========
|
|
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.584572 GB ] [ VIRT MEM : 9.667858 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 280.870683 s ] [ CPU TIME: 18807.777094 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
|
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
.. >>>>> [ RES MEM : 3.518761 GB ] [ VIRT MEM : 9.557011 GB ] <<<<< ..
|
|
|
|
|
.. >>>>> [ WALL TIME: 280.879407 s ] [ CPU TIME: 18808.404917 s ] <<<<< ..
|
2020-11-05 11:14:40 +01:00
|
|
|
|
2020-11-10 10:07:46 +01:00
|
|
|
* Energy of state 1 -263.3990280563265
|
|
|
|
|
* S^2 of state 1 0.4126265336107376E-02
|
2020-11-05 11:14:40 +01:00
|
|
|
* Saved determinants 163840
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
Using pt2-matching weight in selection
|
|
|
|
|
# PT2 weight 1.000000
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# Total weight 1.000000
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 3.447899 GB ] [ VIRT MEM : 9.483276 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 283.714817 s ] [ CPU TIME: 18887.282956 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* Number of generators 163840
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 3.447899 GB ] [ VIRT MEM : 9.483276 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 283.715572 s ] [ CPU TIME: 18887.336970 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* Number of selectors 163840
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* Number of comb teeth 100
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* pt2_n_tasks_max 17
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2020-11-10 10:07:46 +01:00
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* PT2 Energy denominator -263.3990280563265
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2020-11-05 11:14:40 +01:00
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 3.464634 GB ] [ VIRT MEM : 9.500805 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 283.775245 s ] [ CPU TIME: 18891.562342 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* Number of generators 163840
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2020-11-10 10:07:46 +01:00
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.. >>>>> [ RES MEM : 3.464634 GB ] [ VIRT MEM : 9.500805 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 283.776000 s ] [ CPU TIME: 18891.616244 s ] <<<<< ..
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2020-11-05 11:14:40 +01:00
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* Number of selectors 163840
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* Number of comb teeth 100
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* pt2_n_tasks_max 17
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2020-11-10 10:07:46 +01:00
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* Number of tasks 254563
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* Number of fragmented tasks 24365
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2020-11-05 11:14:40 +01:00
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* Number of threads for PT2 72
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* Memory (Gb) 1.780887144804001
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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2020-11-10 10:07:46 +01:00
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3 -263.5586898528 0.109E-02 0.9358488360 0.0297030845 31.3879
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