654 lines
27 KiB
Plaintext
654 lines
27 KiB
Plaintext
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Date: 13/10/2019 23:40:44
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===============
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Quantum Package
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===============
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Git Commit: trying to fix the casscf
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Git Date : Wed Sep 18 13:55:16 2019 +0200
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Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228
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EZFIO Dir : n_sz_0.ezfio
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Task server running : tcp://127.0.1.1:41279
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* mo_num 23
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004498 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000262 s ] [ CPU TIME: 0.011449 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004498 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000547 s ] [ CPU TIME: 0.012076 s ] <<<<< ..
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* N_int 1
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MO map initialized: 38226
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004498 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000886 s ] [ CPU TIME: 0.012793 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004498 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001135 s ] [ CPU TIME: 0.013345 s ] <<<<< ..
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AO map initialized : 52975
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004498 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001530 s ] [ CPU TIME: 0.014290 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004498 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001812 s ] [ CPU TIME: 0.016728 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004498 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002234 s ] [ CPU TIME: 0.017788 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004498 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002668 s ] [ CPU TIME: 0.018724 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005478 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004192 s ] [ CPU TIME: 0.023193 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005478 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004428 s ] [ CPU TIME: 0.024228 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005478 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014788 s ] [ CPU TIME: 0.054298 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005478 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015033 s ] [ CPU TIME: 0.054484 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005478 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015240 s ] [ CPU TIME: 0.054630 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005478 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015444 s ] [ CPU TIME: 0.054773 s ] <<<<< ..
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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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N 7.000000 0.000000 0.000000 0.000000
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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 : 8.5845947265625000E-002 MB
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Number of AO integrals : 7966
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cpu time : 0.12584999999999999 s
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wall time : 7.7138761000242084E-002 s ( x 1.6314755172124820 )
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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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.. >>>>> [ RES MEM : 0.006847 GB ] [ VIRT MEM : 0.462940 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.086319 s ] [ CPU TIME: 0.161404 s ] <<<<< ..
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Buffers : 0.368026733 MB / core
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Molecular integrals provided:
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Size of MO map 1.3504028320312500E-003 MB
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Number of MO integrals: 65
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cpu time : 0.12866600000000000 s
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wall time : 4.1548692002834287E-002 s ( x 3.0967521189649707 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017288 GB ] [ VIRT MEM : 0.587971 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.123858 s ] [ CPU TIME: 0.285098 s ] <<<<< ..
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* mo_label Canonical
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017288 GB ] [ VIRT MEM : 0.587971 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.124249 s ] [ CPU TIME: 0.285934 s ] <<<<< ..
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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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.. >>>>> [ RES MEM : 0.017788 GB ] [ VIRT MEM : 0.588718 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.125553 s ] [ CPU TIME: 0.289305 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017788 GB ] [ VIRT MEM : 0.588718 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126080 s ] [ CPU TIME: 0.292590 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019299 GB ] [ VIRT MEM : 0.590210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.128884 s ] [ CPU TIME: 0.299232 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 0.590210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.129989 s ] [ CPU TIME: 0.307920 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 0.590210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130234 s ] [ CPU TIME: 0.308257 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 0.590210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130417 s ] [ CPU TIME: 0.308504 s ] <<<<< ..
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* Nuclear repulsion energy 0.000000000000000
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 0.590210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130727 s ] [ CPU TIME: 0.308919 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 0.590210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130984 s ] [ CPU TIME: 0.309260 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021740 GB ] [ VIRT MEM : 2.465210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.137271 s ] [ CPU TIME: 0.331178 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021740 GB ] [ VIRT MEM : 2.465210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.137554 s ] [ CPU TIME: 0.331547 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021740 GB ] [ VIRT MEM : 2.465210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.137933 s ] [ CPU TIME: 0.337984 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021740 GB ] [ VIRT MEM : 2.465210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.138191 s ] [ CPU TIME: 0.338325 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021740 GB ] [ VIRT MEM : 2.465210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.139874 s ] [ CPU TIME: 0.341512 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021740 GB ] [ VIRT MEM : 2.465210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.140165 s ] [ CPU TIME: 0.341896 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021740 GB ] [ VIRT MEM : 2.465210 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.140523 s ] [ CPU TIME: 0.342436 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023380 GB ] [ VIRT MEM : 2.467476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.141140 s ] [ CPU TIME: 0.349290 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023380 GB ] [ VIRT MEM : 2.467476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.141476 s ] [ CPU TIME: 0.349711 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023380 GB ] [ VIRT MEM : 2.467476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.141781 s ] [ CPU TIME: 0.352244 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023380 GB ] [ VIRT MEM : 2.467476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142051 s ] [ CPU TIME: 0.352598 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023380 GB ] [ VIRT MEM : 2.467476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142307 s ] [ CPU TIME: 0.352936 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023380 GB ] [ VIRT MEM : 2.467476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142535 s ] [ CPU TIME: 0.353247 s ] <<<<< ..
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Read n_states_diag
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* N_generators_bitmask 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.023380 GB ] [ VIRT MEM : 2.467476 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.142886 s ] [ CPU TIME: 0.353733 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027409 GB ] [ VIRT MEM : 2.471584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.146889 s ] [ CPU TIME: 0.370070 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027409 GB ] [ VIRT MEM : 2.471584 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147095 s ] [ CPU TIME: 0.370370 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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* Number of occupation patterns 1
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.. >>>>> [ RES MEM : 0.027409 GB ] [ VIRT MEM : 2.473824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147674 s ] [ CPU TIME: 0.371477 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027409 GB ] [ VIRT MEM : 2.473824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147947 s ] [ CPU TIME: 0.371845 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027409 GB ] [ VIRT MEM : 2.473824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.148271 s ] [ CPU TIME: 0.372279 s ] <<<<< ..
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!!!!!!!! WARNING !!!!!!!!!
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Within the 1 determinants selected
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and the 4 states requested
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We did not find any state with S^2 values close to 3.7500000000000000
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We will then set the first N_states eigenvectors of the H matrix
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as the CI_eigenvectors
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You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space
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.. >>>>> [ RES MEM : 0.027409 GB ] [ VIRT MEM : 2.473824 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.148940 s ] [ CPU TIME: 0.375430 s ] <<<<< ..
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* Energy of state 1 -54.24886715796833
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* S^2 of state 1 0.7500000000000000
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* Saved determinants 1
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027653 GB ] [ VIRT MEM : 2.477074 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.157984 s ] [ CPU TIME: 0.406242 s ] <<<<< ..
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Using pt2-matching weight in selection
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027653 GB ] [ VIRT MEM : 2.477081 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.158328 s ] [ CPU TIME: 0.406695 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027653 GB ] [ VIRT MEM : 2.477081 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.158616 s ] [ CPU TIME: 0.407095 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027653 GB ] [ VIRT MEM : 2.477081 GB ] <<<<< ..
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|
|
.. >>>>> [ WALL TIME: 0.158826 s ] [ CPU TIME: 0.407373 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.027653 GB ] [ VIRT MEM : 2.477081 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.159038 s ] [ CPU TIME: 0.407650 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* Number of core MOs 2
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -54.24886715796833
|
||
|
|
* Estimated memory/thread (Gb) 0.1043081283569336E-06
|
||
|
|
1 -3.5250892786480123E-002 4 1
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.030998 GB ] [ VIRT MEM : 2.483562 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.179152 s ] [ CPU TIME: 0.471101 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 1
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Saved determinants 7
|
||
|
|
# PT2 weight 1.00000000
|
||
|
|
# var weight 1.00000000
|
||
|
|
* Number of unique beta determinants 3
|
||
|
|
* Number of unique alpha determinants 3
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.030998 GB ] [ VIRT MEM : 2.483574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.190725 s ] [ CPU TIME: 0.505886 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 1
|
||
|
|
# PT2 weight 1.00000000
|
||
|
|
# var weight 1.00000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
* Correlation ratio 1.000000000000000
|
||
|
|
|
||
|
|
Summary at N_det = 7
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -54.24886716
|
||
|
|
# PT2 -0.03525089 0.00000000
|
||
|
|
# rPT2 -0.01740119 0.00000000
|
||
|
|
#
|
||
|
|
# E+PT2 -54.28411805 0.00000000
|
||
|
|
# E+rPT2 -54.26626835 0.00000000
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 7
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 5
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 1.0000000000000000
|
||
|
|
E = -54.248867157968334
|
||
|
|
Variance = 1.2426254422441883E-003
|
||
|
|
PT norm = 1.0128053134583239
|
||
|
|
PT2 = -3.5250892786480123E-002
|
||
|
|
rPT2 = -1.7401191985924193E-002
|
||
|
|
E+PT2 = -54.284118050754813 +/- 0.0000000000000000
|
||
|
|
E+rPT2 = -54.266268349954260 +/- 0.0000000000000000
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.030998 GB ] [ VIRT MEM : 2.483574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.191427 s ] [ CPU TIME: 0.508023 s ] <<<<< ..
|
||
|
|
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
Vnn : Nucleus-Nucleus potential energy
|
||
|
|
Ven : Electron-Nucleus potential energy
|
||
|
|
Vee : Electron-Electron potential energy
|
||
|
|
Vecp : Potential energy of the pseudo-potentials
|
||
|
|
T : Electronic kinetic energy
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 0.0000000000000000
|
||
|
|
Ven = -128.26859672094469
|
||
|
|
Vee = 19.656246836147339
|
||
|
|
Vecp = 0.0000000000000000
|
||
|
|
T = 54.363482726829012
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.030998 GB ] [ VIRT MEM : 2.483574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.192359 s ] [ CPU TIME: 0.510083 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.030998 GB ] [ VIRT MEM : 2.483574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.192718 s ] [ CPU TIME: 0.510635 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.030998 GB ] [ VIRT MEM : 2.483574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.193061 s ] [ CPU TIME: 0.511167 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Saved determinants 7
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.031528 GB ] [ VIRT MEM : 2.483574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.197929 s ] [ CPU TIME: 0.533248 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -54.38987072911426
|
||
|
|
* S^2 of state 1 3.750000000000000
|
||
|
|
* Saved determinants 7
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
* Number of unique beta determinants 3
|
||
|
|
* Number of unique alpha determinants 3
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.031528 GB ] [ VIRT MEM : 2.483574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.205060 s ] [ CPU TIME: 0.552810 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.031528 GB ] [ VIRT MEM : 2.483574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.205268 s ] [ CPU TIME: 0.553097 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -54.38987072911426
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.031528 GB ] [ VIRT MEM : 2.483574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.208460 s ] [ CPU TIME: 0.564509 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.031528 GB ] [ VIRT MEM : 2.483574 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.208671 s ] [ CPU TIME: 0.564790 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 3
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 4
|
||
|
|
* Memory (Gb) 0.2079386264085770E-04
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.032478 GB ] [ VIRT MEM : 2.484348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.229260 s ] [ CPU TIME: 0.626846 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.032478 GB ] [ VIRT MEM : 2.484348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.229473 s ] [ CPU TIME: 0.627132 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
# PT2 weight 1.50000000
|
||
|
|
# var weight 1.00000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
* Correlation ratio 1.000000000000000
|
||
|
|
|
||
|
|
Summary at N_det = 7
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -54.38987073
|
||
|
|
# PT2 0.00000000 **************
|
||
|
|
# rPT2 0.00000000 **************
|
||
|
|
#
|
||
|
|
# E+PT2 -54.38987073 **************
|
||
|
|
# E+rPT2 -54.38987073 **************
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 7
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 5
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.7500000000000000
|
||
|
|
E = -54.389870729114257
|
||
|
|
Variance = 3.3330920638927635E-031
|
||
|
|
PT norm = 0.0000000000000000
|
||
|
|
PT2 = 0.0000000000000000
|
||
|
|
rPT2 = 0.0000000000000000
|
||
|
|
E+PT2 = -54.389870729114257 +/- 3.4028234663852886E+038
|
||
|
|
E+rPT2 = -54.389870729114257 +/- 3.4028234663852886E+038
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 0.0000000000000000
|
||
|
|
Ven = -128.26859672094588
|
||
|
|
Vee = 19.515243265001999
|
||
|
|
Vecp = 0.0000000000000000
|
||
|
|
T = 54.363482726829631
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
-0.0174 -54.38987073
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
* Saved determinants 9
|
||
|
|
Diagonalization of H using Lapack
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.032478 GB ] [ VIRT MEM : 2.484348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.238963 s ] [ CPU TIME: 0.664193 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -54.38987072911425
|
||
|
|
* S^2 of state 1 3.750000000000000
|
||
|
|
* Saved determinants 9
|
||
|
|
* Saved determinants 9
|
||
|
|
* Number of unique beta determinants 3
|
||
|
|
* Number of unique alpha determinants 3
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.032478 GB ] [ VIRT MEM : 2.484348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.243211 s ] [ CPU TIME: 0.680518 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.032478 GB ] [ VIRT MEM : 2.484348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.244483 s ] [ CPU TIME: 0.681280 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* PT2 Energy denominator -54.38987072911425
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.032478 GB ] [ VIRT MEM : 2.484348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.254950 s ] [ CPU TIME: 0.716323 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.032478 GB ] [ VIRT MEM : 2.484348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.255171 s ] [ CPU TIME: 0.716615 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
* Number of tasks 3
|
||
|
|
* Number of fragmented tasks 0
|
||
|
|
* Number of threads for PT2 4
|
||
|
|
* Memory (Gb) 0.2124089747667313E-04
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
========== ================= =========== =============== =============== =================
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.032486 GB ] [ VIRT MEM : 2.484348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.264264 s ] [ CPU TIME: 0.744235 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 3
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.032486 GB ] [ VIRT MEM : 2.484348 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.264408 s ] [ CPU TIME: 0.744320 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 3
|
||
|
|
* Number of comb teeth 1
|
||
|
|
* pt2_n_tasks_max 1
|
||
|
|
# PT2 weight 2.25000000
|
||
|
|
# var weight 1.00000000
|
||
|
|
Using pt2-matching weight in selection
|
||
|
|
|
||
|
|
Summary at N_det = 9
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -54.38987073
|
||
|
|
# PT2 0.00000000 **************
|
||
|
|
# rPT2 0.00000000 **************
|
||
|
|
#
|
||
|
|
# E+PT2 -54.38987073 **************
|
||
|
|
# E+rPT2 -54.38987073 **************
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 9
|
||
|
|
N_states = 1
|
||
|
|
N_sop = 7
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 3.7499999999999996
|
||
|
|
E = -54.389870729114250
|
||
|
|
Variance = 1.7889867724903257E-031
|
||
|
|
PT norm = 0.0000000000000000
|
||
|
|
PT2 = 0.0000000000000000
|
||
|
|
rPT2 = 0.0000000000000000
|
||
|
|
E+PT2 = -54.389870729114250 +/- 3.4028234663852886E+038
|
||
|
|
E+rPT2 = -54.389870729114250 +/- 3.4028234663852886E+038
|
||
|
|
|
||
|
|
-----
|
||
|
|
Energy components
|
||
|
|
=================
|
||
|
|
|
||
|
|
State 1
|
||
|
|
---------
|
||
|
|
|
||
|
|
Vnn = 0.0000000000000000
|
||
|
|
Ven = -128.26859672094585
|
||
|
|
Vee = 19.515243265001970
|
||
|
|
Vecp = 0.0000000000000000
|
||
|
|
T = 54.363482726829631
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
Extrapolated energies
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
|
||
|
|
State 1
|
||
|
|
|
||
|
|
=========== ===================
|
||
|
|
minimum PT2 Extrapolated energy
|
||
|
|
=========== ===================
|
||
|
|
0.0000 -54.38987073
|
||
|
|
-0.0174 -54.38987073
|
||
|
|
=========== ===================
|
||
|
|
|
||
|
|
Wall time: 0:00:01
|
||
|
|
|