394 lines
20 KiB
Plaintext
394 lines
20 KiB
Plaintext
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Date: 16/02/2021 08:44:28
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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://172.28.0.188:41279
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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: 0.041491 s ] [ CPU TIME: 0.029516 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: 0.064812 s ] [ CPU TIME: 0.030070 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: 0.082107 s ] [ CPU TIME: 0.454340 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: 0.097920 s ] [ CPU TIME: 1.322334 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020741 GB ] [ VIRT MEM : 4.923389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.098494 s ] [ CPU TIME: 1.354402 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: 0.101059 s ] [ CPU TIME: 1.496016 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 : 0.024323 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.317051 s ] [ CPU TIME: 8.276153 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024323 GB ] [ VIRT MEM : 4.928967 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.317664 s ] [ CPU TIME: 8.319747 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.031914 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.328644 s ] [ CPU TIME: 9.063467 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.031914 GB ] [ VIRT MEM : 4.936424 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.330437 s ] [ CPU TIME: 9.189162 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 : 0.037411 GB ] [ VIRT MEM : 4.951641 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.380182 s ] [ CPU TIME: 12.684854 s ] <<<<< ..
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AO map initialized : 1318950480
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.046913 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.413348 s ] [ CPU TIME: 14.946025 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.046970 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.442160 s ] [ CPU TIME: 16.938192 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.046986 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.449901 s ] [ CPU TIME: 17.311268 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047104 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.457512 s ] [ CPU TIME: 17.678290 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047352 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.469015 s ] [ CPU TIME: 18.457871 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.047352 GB ] [ VIRT MEM : 4.957947 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.469684 s ] [ CPU TIME: 18.504708 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.048824 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.708811 s ] [ CPU TIME: 32.576436 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049038 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.711899 s ] [ CPU TIME: 32.780059 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049057 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.714806 s ] [ CPU TIME: 32.970537 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.049061 GB ] [ VIRT MEM : 5.204174 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.717362 s ] [ CPU TIME: 33.138280 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 : 7977.23774600000 s
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wall time : 128.007268905640 s ( x 62.3186309199395 )
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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 : 6.649635 GB ] [ VIRT MEM : 13.273758 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 128.479792 s ] [ CPU TIME: 7995.826140 s ] <<<<< ..
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Buffers : 527.9827 MB / core
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26.25000 % in 158.370445013046 s 13915.8908691406 MB
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42.50000 % in 234.008701086044 s 13933.1428947449 MB
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55.62500 % in 336.009046077728 s 13933.0872192383 MB
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84.37500 % in 424.373447179794 s 13932.3256721497 MB
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Molecular integrals provided:
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Size of MO map 13932.0269241333 MB
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Number of MO integrals: 730284255
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cpu time : 31089.9172760000 s
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wall time : 470.107495069504 s ( x 66.1336345454425 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 26.950268 GB ] [ VIRT MEM : 33.636166 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.476575 s ] [ CPU TIME: 39181.086576 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 26.950268 GB ] [ VIRT MEM : 33.636166 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.511275 s ] [ CPU TIME: 39181.087510 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 26.951420 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.555813 s ] [ CPU TIME: 39183.927924 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 26.951420 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.556764 s ] [ CPU TIME: 39183.991021 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.588369 s ] [ CPU TIME: 39186.093609 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.601615 s ] [ CPU TIME: 39186.991741 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.699406 s ] [ CPU TIME: 39193.781429 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 : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.700983 s ] [ CPU TIME: 39193.891180 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.701963 s ] [ CPU TIME: 39193.959493 s ] <<<<< ..
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.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.702249 s ] [ CPU TIME: 39193.979393 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857163661575
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.. >>>>> [ RES MEM : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.702534 s ] [ CPU TIME: 39193.999560 s ] <<<<< ..
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* Energy of state 1 -153.6941567232938
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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 : 26.951572 GB ] [ VIRT MEM : 33.702385 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.703764 s ] [ CPU TIME: 39194.084084 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 : 26.959106 GB ] [ VIRT MEM : 33.709843 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.750775 s ] [ CPU TIME: 39197.328453 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 26.959610 GB ] [ VIRT MEM : 33.717300 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.752663 s ] [ CPU TIME: 39197.460287 s ] <<<<< ..
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* Number of occupation patterns 2621
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.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732216 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.768849 s ] [ CPU TIME: 39198.581193 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732216 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.770408 s ] [ CPU TIME: 39198.689938 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 26.967503 GB ] [ VIRT MEM : 33.732220 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.771613 s ] [ CPU TIME: 39198.763924 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 : 26.967976 GB ] [ VIRT MEM : 33.739689 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.777371 s ] [ CPU TIME: 39199.133482 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 : 26.968479 GB ] [ VIRT MEM : 33.747158 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.788160 s ] [ CPU TIME: 39199.878961 s ] <<<<< ..
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.. >>>>> [ RES MEM : 26.968479 GB ] [ VIRT MEM : 33.747158 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 617.788443 s ] [ CPU TIME: 39199.900039 s ] <<<<< ..
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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
|
||
|
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* Memory(Gb) 0.1903770118951797E-01
|
||
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|
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|
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===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.6941573141 0.000000 0.271E-02 -153.6162935421 0.999996 0.131E+02
|
||
|
|
2 -153.6970974917 0.000000 0.115E-03 -153.5724479633 0.002069 0.273E+00
|
||
|
|
3 -153.6972968761 0.000000 0.303E-04 -153.5960876110 0.000103 0.998E-02
|
||
|
|
4 -153.6973460489 0.000000 0.105E-04 -153.5989485017 0.000020 0.776E-03
|
||
|
|
5 -153.6973671885 0.000000 0.330E-05 -153.5994996379 0.000027 0.126E-02
|
||
|
|
6 -153.6973743686 0.000000 0.141E-05 -153.5997902082 0.000012 0.459E-03
|
||
|
|
7 -153.6973775099 0.000000 0.573E-06 -153.5999321252 0.000002 0.655E-04
|
||
|
|
8 -153.6973789618 0.000000 0.337E-06 -153.5999933541 0.000001 0.187E-04
|
||
|
|
9 -153.6973797134 0.000000 0.195E-06 -153.6000243364 0.000001 0.147E-04
|
||
|
|
10 -153.6973801442 0.000000 0.115E-06 -153.6000390132 0.000000 0.638E-05
|
||
|
|
11 -153.6973804038 0.000000 0.700E-07 -153.6000468305 0.000000 0.398E-05
|
||
|
|
12 -153.6973805553 0.000000 0.351E-07 -153.6000510338 0.000000 0.284E-05
|
||
|
|
13 -153.6973806231 0.000000 0.146E-07 -153.6000536953 0.000000 0.907E-06
|
||
|
|
14 -153.6973806472 0.000000 0.572E-08 -153.6000550423 0.000000 0.283E-06
|
||
|
|
1 -153.6973806472 0.000000 0.572E-08 -153.6000550423 0.000000 0.283E-06
|
||
|
|
2 -153.6973806547 0.000000 0.246E-08 -153.6000554760 0.000000 0.153E-06
|
||
|
|
3 -153.6973806600 0.000000 0.135E-08 -153.6000557315 0.000000 0.225E-06
|
||
|
|
4 -153.6973806626 0.000000 0.589E-09 -153.6000558737 0.000000 0.306E-06
|
||
|
|
5 -153.6973806637 0.000000 0.254E-09 -153.6000559531 0.000000 0.243E-06
|
||
|
|
6 -153.6973806642 0.000000 0.115E-09 -153.6000559995 0.000000 0.976E-07
|
||
|
|
7 -153.6973806644 0.000000 0.439E-10 -153.6000560241 0.000000 0.115E-07
|
||
|
|
8 -153.6973806645 0.000000 0.173E-10 -153.6000560374 0.000000 0.148E-07
|
||
|
|
9 -153.6973806645 0.000000 0.644E-11 -153.6000560455 0.000000 0.257E-07
|
||
|
|
10 -153.6973806645 0.000000 0.339E-11 -153.6000560488 0.000000 0.101E-07
|
||
|
|
11 -153.6973806645 0.000000 0.162E-11 -153.6000560504 0.000000 0.222E-08
|
||
|
|
12 -153.6973806645 0.000000 0.823E-12 -153.6000560512 0.000000 0.997E-09
|
||
|
|
13 -153.6973806645 0.000000 0.981E-12 -153.6000560515 0.000000 0.177E-08
|
||
|
|
14 -153.6973806645 0.000000 0.695E-12 -153.6000560516 0.000000 0.364E-09
|
||
|
|
1 -153.6973806645 0.000000 0.695E-12 -153.6000560516 0.000000 0.364E-09
|
||
|
|
2 -153.6973806645 0.000000 0.959E-13 -153.6000560516 0.000000 0.278E-09
|
||
|
|
3 -153.6973806645 0.000000 0.101E-12 -153.6000560517 0.000000 0.206E-09
|
||
|
|
4 -153.6973806645 0.000000 0.540E-13 -153.6000560517 0.000000 0.153E-09
|
||
|
|
5 -153.6973806645 0.000000 0.105E-13 -153.6000560517 0.000000 0.278E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.972095 GB ] [ VIRT MEM : 33.896557 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 649.598288 s ] [ CPU TIME: 41483.817315 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.972095 GB ] [ VIRT MEM : 33.896557 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 649.598616 s ] [ CPU TIME: 41483.842188 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6973806645139
|
||
|
|
* S^2 of state 1 0.6804789449840233E-13
|
||
|
|
* Energy of state 2 -153.6000560516768
|
||
|
|
* S^2 of state 2 0.2354068065260307E-09
|
||
|
|
N_det = 5241
|
||
|
|
******************************
|
||
|
|
Energies of the states:
|
||
|
|
1 -153.697380664514
|
||
|
|
2 -153.600056051677
|
||
|
|
******************************
|
||
|
|
Excitation energies
|
||
|
|
2 9.732461283709881E-002
|
||
|
|
* Saved determinants 5241
|
||
|
|
Wall time: 0:10:55
|
||
|
|
|