389 lines
19 KiB
Plaintext
389 lines
19 KiB
Plaintext
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Date: 06/03/2021 18:45:39
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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 : CBD_D4h
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Task server running : tcp://172.28.1.108:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045742 s ] [ CPU TIME: 0.030302 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.054414 s ] [ CPU TIME: 0.030851 s ] <<<<< ..
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* mo_label Natural
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* Number of determinants 1
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* Dimension of the psi arrays 100000
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083160 s ] [ CPU TIME: 0.973385 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087721 s ] [ CPU TIME: 1.228579 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.088282 s ] [ CPU TIME: 1.260382 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091063 s ] [ CPU TIME: 1.416108 s ] <<<<< ..
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* mo_num 276
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Read mo_coef
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* N_int 5
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024342 GB ] [ VIRT MEM : 4.929939 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.275258 s ] [ CPU TIME: 7.514158 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024342 GB ] [ VIRT MEM : 4.929939 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.275897 s ] [ CPU TIME: 7.558257 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.031933 GB ] [ VIRT MEM : 4.937397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.288879 s ] [ CPU TIME: 8.407258 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.031933 GB ] [ VIRT MEM : 4.937397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.290454 s ] [ CPU TIME: 8.516666 s ] <<<<< ..
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MO map initialized: 730632651
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.037426 GB ] [ VIRT MEM : 4.976051 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.316745 s ] [ CPU TIME: 10.322787 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.046925 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.352273 s ] [ CPU TIME: 12.718069 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.046982 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.369869 s ] [ CPU TIME: 13.934165 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.046997 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.376238 s ] [ CPU TIME: 14.247633 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047119 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.382935 s ] [ CPU TIME: 14.587026 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.388446 s ] [ CPU TIME: 14.959702 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.982357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.389116 s ] [ CPU TIME: 15.007143 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.048836 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.616387 s ] [ CPU TIME: 29.484668 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049000 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.619616 s ] [ CPU TIME: 29.698091 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049019 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.622411 s ] [ CPU TIME: 29.882734 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049023 GB ] [ VIRT MEM : 5.212944 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.624902 s ] [ CPU TIME: 30.047434 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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C 6.000000 0.000000 1.017702 0.000000
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C 6.000000 1.017702 0.000000 0.000000
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C 6.000000 -1.017702 0.000000 0.000000
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C 6.000000 0.000000 -1.017702 0.000000
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H 1.000000 0.000000 2.092429 0.000000
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H 1.000000 2.092429 0.000000 0.000000
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H 1.000000 0.000000 -2.092429 0.000000
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H 1.000000 -2.092429 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 : 7401.05234909058 MB
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Number of AO integrals : 625474990
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cpu time : 7861.68773700000 s
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wall time : 125.286098003387 s ( x 62.7498809707318 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 6.378567 GB ] [ VIRT MEM : 12.868229 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 125.678040 s ] [ CPU TIME: 7876.774105 s ] <<<<< ..
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Buffers : 527.9827 MB / core
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27.81250 % in 75.6793780326843 s 10952.7272262573 MB
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31.25000 % in 120.266952037811 s 13920.0400581360 MB
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38.43750 % in 212.818286180496 s 13927.8364791870 MB
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67.81250 % in 294.011541128159 s 13928.0367889404 MB
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94.68750 % in 362.067175149918 s 13922.8762474060 MB
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Molecular integrals provided:
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Size of MO map 13922.6586380005 MB
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Number of MO integrals: 729229336
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cpu time : 24549.9778380000 s
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wall time : 368.571832895279 s ( x 66.6083939327379 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 28.300842 GB ] [ VIRT MEM : 34.833626 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.171766 s ] [ CPU TIME: 32521.790727 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 28.300842 GB ] [ VIRT MEM : 34.833626 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.213389 s ] [ CPU TIME: 32521.791800 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.246414 s ] [ CPU TIME: 32523.959890 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.247376 s ] [ CPU TIME: 32524.026365 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.274623 s ] [ CPU TIME: 32525.901444 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 28.302002 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.291030 s ] [ CPU TIME: 32527.040653 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.389428 s ] [ CPU TIME: 32534.070858 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 : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.390884 s ] [ CPU TIME: 32534.175042 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.391782 s ] [ CPU TIME: 32534.239572 s ] <<<<< ..
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.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.392070 s ] [ CPU TIME: 32534.260103 s ] <<<<< ..
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* Nuclear repulsion energy 99.44981960704467
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.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.392356 s ] [ CPU TIME: 32534.280933 s ] <<<<< ..
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* Energy of state 1 -153.6325746510180
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* S^2 of state 1 0.000000000000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 28.302174 GB ] [ VIRT MEM : 34.899845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.393380 s ] [ CPU TIME: 32534.353325 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 272
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Active MOs:
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5 6 7 8 9 10
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11 12 13 14 15 16
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17 18 19 20 21 22
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23 24 25 26 27 28
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29 30 31 32 33 34
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35 36 37 38 39 40
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41 42 43 44 45 46
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47 48 49 50 51 52
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53 54 55 56 57 58
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59 60 61 62 63 64
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65 66 67 68 69 70
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71 72 73 74 75 76
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77 78 79 80 81 82
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83 84 85 86 87 88
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89 90 91 92 93 94
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95 96 97 98 99 100
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101 102 103 104 105 106
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107 108 109 110 111 112
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113 114 115 116 117 118
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119 120 121 122 123 124
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125 126 127 128 129 130
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131 132 133 134 135 136
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137 138 139 140 141 142
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143 144 145 146 147 148
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149 150 151 152 153 154
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155 156 157 158 159 160
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161 162 163 164 165 166
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167 168 169 170 171 172
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173 174 175 176 177 178
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179 180 181 182 183 184
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185 186 187 188 189 190
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191 192 193 194 195 196
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197 198 199 200 201 202
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203 204 205 206 207 208
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209 210 211 212 213 214
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215 216 217 218 219 220
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221 222 223 224 225 226
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227 228 229 230 231 232
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233 234 235 236 237 238
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239 240 241 242 243 244
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245 246 247 248 249 250
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251 252 253 254 255 256
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257 258 259 260 261 262
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263 264 265 266 267 268
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269 270 271 272 273 274
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275 276
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 28.309700 GB ] [ VIRT MEM : 34.907303 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.436133 s ] [ CPU TIME: 32537.389901 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 28.310204 GB ] [ VIRT MEM : 34.914761 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.437948 s ] [ CPU TIME: 32537.520067 s ] <<<<< ..
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* Number of occupation patterns 2621
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.. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929676 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.454147 s ] [ CPU TIME: 32538.674657 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929676 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.455519 s ] [ CPU TIME: 32538.773154 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 28.318073 GB ] [ VIRT MEM : 34.929684 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.456536 s ] [ CPU TIME: 32538.836963 s ] <<<<< ..
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* Number of unique beta determinants 2621
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 28.318546 GB ] [ VIRT MEM : 34.937153 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.468486 s ] [ CPU TIME: 32539.654419 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of unique alpha determinants 2621
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 28.319050 GB ] [ VIRT MEM : 34.944622 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.478616 s ] [ CPU TIME: 32540.374721 s ] <<<<< ..
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.. >>>>> [ RES MEM : 28.319050 GB ] [ VIRT MEM : 34.944622 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 513.478914 s ] [ CPU TIME: 32540.396269 s ] <<<<< ..
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Davidson Diagonalization
|
||
|
|
------------------------
|
||
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|
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|
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* Number of states 2
|
||
|
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* Number of states in diagonalization 4
|
||
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* Number of determinants 5241
|
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|
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* Number of threads for diagonalization 72
|
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* Memory(Gb) 0.1903770118951797E-01
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
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===== ================ =========== =========== ================ =========== ===========
|
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1 -153.6617126529 0.007754 0.139E+01 -153.6738238307 1.492172 0.113E+01
|
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2 -153.6746273326 0.000269 0.117E-01 -153.6200883080 0.003135 0.948E+00
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3 -153.6762930085 0.000039 0.427E-03 -153.6395672637 0.000057 0.179E-02
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4 -153.6765410969 0.000015 0.715E-04 -153.6405844938 0.000012 0.101E-03
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5 -153.6766246483 0.000010 0.249E-04 -153.6407231949 0.000004 0.312E-04
|
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6 -153.6766710177 0.000006 0.102E-04 -153.6407727899 0.000001 0.137E-04
|
||
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7 -153.6766889088 0.000002 0.463E-05 -153.6407970481 0.000001 0.541E-05
|
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8 -153.6766970767 0.000001 0.232E-05 -153.6408085094 0.000000 0.266E-05
|
||
|
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9 -153.6767020145 0.000001 0.106E-05 -153.6408141195 0.000000 0.131E-05
|
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10 -153.6767042177 0.000000 0.627E-06 -153.6408169844 0.000000 0.804E-06
|
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|
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11 -153.6767054755 0.000000 0.298E-06 -153.6408187146 0.000000 0.463E-06
|
||
|
|
12 -153.6767060256 0.000000 0.123E-06 -153.6408196072 0.000000 0.247E-06
|
||
|
|
13 -153.6767062812 0.000000 0.470E-07 -153.6408201711 0.000000 0.136E-06
|
||
|
|
14 -153.6767063861 0.000000 0.233E-07 -153.6408204907 0.000000 0.631E-07
|
||
|
|
1 -153.6767063861 0.000000 0.233E-07 -153.6408204907 0.000000 0.631E-07
|
||
|
|
2 -153.6767064177 0.000000 0.955E-08 -153.6408205836 0.000000 0.265E-07
|
||
|
|
3 -153.6767064397 0.000000 0.632E-08 -153.6408206458 0.000000 0.166E-07
|
||
|
|
4 -153.6767064507 0.000000 0.286E-08 -153.6408206803 0.000000 0.104E-07
|
||
|
|
5 -153.6767064561 0.000000 0.138E-08 -153.6408207011 0.000000 0.608E-08
|
||
|
|
6 -153.6767064582 0.000000 0.791E-09 -153.6408207117 0.000000 0.295E-08
|
||
|
|
7 -153.6767064591 0.000000 0.393E-09 -153.6408207175 0.000000 0.174E-08
|
||
|
|
8 -153.6767064594 0.000000 0.172E-09 -153.6408207205 0.000000 0.138E-08
|
||
|
|
9 -153.6767064596 0.000000 0.913E-10 -153.6408207221 0.000000 0.693E-09
|
||
|
|
10 -153.6767064596 0.000000 0.493E-10 -153.6408207230 0.000000 0.430E-09
|
||
|
|
11 -153.6767064597 0.000000 0.164E-10 -153.6408207234 0.000000 0.365E-09
|
||
|
|
12 -153.6767064597 0.000000 0.108E-10 -153.6408207236 0.000000 0.240E-09
|
||
|
|
13 -153.6767064597 0.000000 0.306E-10 -153.6408207237 0.000000 0.726E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.323009 GB ] [ VIRT MEM : 35.094017 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 542.502588 s ] [ CPU TIME: 34621.899745 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.323009 GB ] [ VIRT MEM : 35.094017 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 542.502944 s ] [ CPU TIME: 34621.926035 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6767064596908
|
||
|
|
* S^2 of state 1 0.3181053263131771E-10
|
||
|
|
* Energy of state 2 -153.6408207237368
|
||
|
|
* S^2 of state 2 0.7560802077264718E-11
|
||
|
|
N_det = 5241
|
||
|
|
******************************
|
||
|
|
Energies of the states:
|
||
|
|
1 -153.676706459691
|
||
|
|
2 -153.640820723737
|
||
|
|
******************************
|
||
|
|
Excitation energies
|
||
|
|
2 3.588573595402522E-002
|
||
|
|
* Saved determinants 5241
|
||
|
|
Wall time: 0:09:07
|
||
|
|
|