393 lines
19 KiB
Plaintext
393 lines
19 KiB
Plaintext
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Date: 15/02/2021 08:43:02
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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_D2h
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Task server running : tcp://172.28.1.32:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.028700 s ] [ CPU TIME: 0.030100 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.033462 s ] [ CPU TIME: 0.030671 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 : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077806 s ] [ CPU TIME: 1.961014 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.083419 s ] [ CPU TIME: 2.269975 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084036 s ] [ CPU TIME: 2.304241 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.087438 s ] [ CPU TIME: 2.491679 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 : 0.024326 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.261767 s ] [ CPU TIME: 8.277896 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024326 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.262370 s ] [ CPU TIME: 8.318291 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.031925 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.288610 s ] [ CPU TIME: 9.976217 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.031925 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.290983 s ] [ CPU TIME: 10.133445 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 : 0.037422 GB ] [ VIRT MEM : 4.975079 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.330314 s ] [ CPU TIME: 12.743598 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 : 4.981384 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.384007 s ] [ CPU TIME: 16.300456 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.046982 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.418488 s ] [ CPU TIME: 18.627237 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.046997 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.425514 s ] [ CPU TIME: 18.982745 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047119 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.448939 s ] [ CPU TIME: 20.441352 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.455111 s ] [ CPU TIME: 20.842975 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047363 GB ] [ VIRT MEM : 4.981384 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.455847 s ] [ CPU TIME: 20.892860 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.048847 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.732418 s ] [ CPU TIME: 36.588113 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049023 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.747411 s ] [ CPU TIME: 37.583223 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049042 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.762717 s ] [ CPU TIME: 38.605335 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049046 GB ] [ VIRT MEM : 5.208061 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.783794 s ] [ CPU TIME: 40.012952 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 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 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 : 7839.16673469543 MB
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Number of AO integrals : 649659961
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cpu time : 8013.58630700000 s
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wall time : 128.147578001022 s ( x 62.5340442012573 )
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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 : 6.650829 GB ] [ VIRT MEM : 13.301067 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.606424 s ] [ CPU TIME: 8034.563314 s ] <<<<< ..
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Buffers : 527.9827 MB / core
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20.93750 % in 145.135946989059 s 13649.5410957336 MB
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36.56250 % in 256.674025058746 s 13707.1370162964 MB
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65.93750 % in 362.524712085724 s 13707.1572532654 MB
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90.62500 % in 453.059197902679 s 13707.1572341919 MB
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Molecular integrals provided:
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Size of MO map 13707.1572341919 MB
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Number of MO integrals: 730632647
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cpu time : 32720.1629400000 s
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wall time : 495.320844888687 s ( x 66.0585220219294 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 24.391106 GB ] [ VIRT MEM : 31.974449 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.013996 s ] [ CPU TIME: 40850.309013 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 24.391106 GB ] [ VIRT MEM : 31.974449 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.053476 s ] [ CPU TIME: 40850.310008 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.221603 s ] [ CPU TIME: 40861.811857 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.222520 s ] [ CPU TIME: 40861.876661 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.246452 s ] [ CPU TIME: 40863.558792 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 24.393024 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.257062 s ] [ CPU TIME: 40864.300234 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.350401 s ] [ CPU TIME: 40870.910171 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 : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.351881 s ] [ CPU TIME: 40871.014869 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 0.000000000000000E+000
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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
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enlarge the CI space
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.353139 s ] [ CPU TIME: 40871.096977 s ] <<<<< ..
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.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.353412 s ] [ CPU TIME: 40871.116756 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857163661575
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.. >>>>> [ RES MEM : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.353689 s ] [ CPU TIME: 40871.136552 s ] <<<<< ..
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* Energy of state 1 -153.6941277827278
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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 : 24.393211 GB ] [ VIRT MEM : 32.040668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.354797 s ] [ CPU TIME: 40871.213077 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 : 24.453571 GB ] [ VIRT MEM : 32.106777 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.406277 s ] [ CPU TIME: 40874.796763 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 24.454075 GB ] [ VIRT MEM : 32.115734 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.408338 s ] [ CPU TIME: 40874.942790 s ] <<<<< ..
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* Number of occupation patterns 2621
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.. >>>>> [ RES MEM : 24.464966 GB ] [ VIRT MEM : 32.136059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.427189 s ] [ CPU TIME: 40876.268153 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 24.464966 GB ] [ VIRT MEM : 32.136059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.428735 s ] [ CPU TIME: 40876.377712 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 24.465206 GB ] [ VIRT MEM : 32.136063 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 643.429796 s ] [ CPU TIME: 40876.445224 s ] <<<<< ..
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|
||
|
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* Number of unique beta determinants 2621
|
||
|
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
|
||
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|
||
|
|
.. >>>>> [ RES MEM : 24.465912 GB ] [ VIRT MEM : 32.143532 GB ] <<<<< ..
|
||
|
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.. >>>>> [ WALL TIME: 643.441277 s ] [ CPU TIME: 40877.212730 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 170
|
||
|
|
* Number of unique alpha determinants 2621
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.466415 GB ] [ VIRT MEM : 32.151001 GB ] <<<<< ..
|
||
|
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.. >>>>> [ WALL TIME: 643.451641 s ] [ CPU TIME: 40877.939781 s ] <<<<< ..
|
||
|
|
|
||
|
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|
||
|
|
.. >>>>> [ RES MEM : 24.466415 GB ] [ VIRT MEM : 32.151001 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 643.451941 s ] [ CPU TIME: 40877.961165 s ] <<<<< ..
|
||
|
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|
||
|
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|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 2
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 5241
|
||
|
|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.1903770118951797E-01
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.6941282799 0.000000 0.245E-02 -153.6160340583 1.000007 0.175E+02
|
||
|
|
2 -153.6969586751 0.000000 0.110E-03 -153.6617931514 1.997509 0.326E-01
|
||
|
|
3 -153.6971671665 0.000000 0.329E-04 -153.6794581291 1.999784 0.120E-02
|
||
|
|
4 -153.6972240794 0.000000 0.107E-04 -153.6809944622 1.999974 0.144E-03
|
||
|
|
5 -153.6972458120 0.000000 0.384E-05 -153.6813155466 1.999980 0.452E-04
|
||
|
|
6 -153.6972551181 0.000000 0.154E-05 -153.6814216080 1.999988 0.244E-04
|
||
|
|
7 -153.6972589713 0.000000 0.927E-06 -153.6814701283 1.999996 0.102E-04
|
||
|
|
8 -153.6972617410 0.000000 0.516E-06 -153.6814909723 1.999998 0.401E-05
|
||
|
|
9 -153.6972629873 0.000000 0.290E-06 -153.6814980173 1.999999 0.138E-05
|
||
|
|
10 -153.6972636783 0.000000 0.152E-06 -153.6815008266 2.000000 0.779E-06
|
||
|
|
11 -153.6972640121 0.000000 0.809E-07 -153.6815023414 2.000000 0.346E-06
|
||
|
|
12 -153.6972641601 0.000000 0.301E-07 -153.6815030137 2.000000 0.169E-06
|
||
|
|
13 -153.6972642292 0.000000 0.115E-07 -153.6815033137 2.000000 0.537E-07
|
||
|
|
14 -153.6972642530 0.000000 0.533E-08 -153.6815034247 2.000000 0.241E-07
|
||
|
|
1 -153.6972642530 0.000000 0.533E-08 -153.6815034247 2.000000 0.241E-07
|
||
|
|
2 -153.6972642599 0.000000 0.166E-08 -153.6815034557 2.000000 0.810E-08
|
||
|
|
3 -153.6972642640 0.000000 0.754E-09 -153.6815034760 2.000000 0.485E-08
|
||
|
|
4 -153.6972642657 0.000000 0.415E-09 -153.6815034846 2.000000 0.213E-08
|
||
|
|
5 -153.6972642664 0.000000 0.175E-09 -153.6815034886 2.000000 0.778E-09
|
||
|
|
6 -153.6972642668 0.000000 0.793E-10 -153.6815034901 2.000000 0.405E-09
|
||
|
|
7 -153.6972642669 0.000000 0.350E-10 -153.6815034908 2.000000 0.184E-09
|
||
|
|
8 -153.6972642670 0.000000 0.144E-10 -153.6815034912 2.000000 0.931E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.479576 GB ] [ VIRT MEM : 32.303928 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 669.701991 s ] [ CPU TIME: 42762.480093 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 24.479576 GB ] [ VIRT MEM : 32.303928 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 669.702320 s ] [ CPU TIME: 42762.504906 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6972642669982
|
||
|
|
* S^2 of state 1 0.1426210827210124E-11
|
||
|
|
* Energy of state 2 -153.6815034912276
|
||
|
|
* S^2 of state 2 2.000000022441147
|
||
|
|
N_det = 5241
|
||
|
|
******************************
|
||
|
|
Energies of the states:
|
||
|
|
1 -153.697264266998
|
||
|
|
2 -153.681503491228
|
||
|
|
******************************
|
||
|
|
Excitation energies
|
||
|
|
2 1.576077577061596E-002
|
||
|
|
* Saved determinants 5241
|
||
|
|
Wall time: 0:11:14
|
||
|
|
|