361 lines
17 KiB
Plaintext
361 lines
17 KiB
Plaintext
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Date: 26/01/2021 06:52:00
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : CBD_D2h
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Task server running : tcp://172.28.0.97:41279
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.034890 s ] [ CPU TIME: 0.030846 s ] <<<<< ..
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.056590 s ] [ CPU TIME: 0.031419 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 : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077945 s ] [ CPU TIME: 0.647662 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081278 s ] [ CPU TIME: 0.827427 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.081798 s ] [ CPU TIME: 0.856343 s ] <<<<< ..
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Read n_states_diag
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020706 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.084718 s ] [ CPU TIME: 1.014347 s ] <<<<< ..
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* mo_num 128
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Read mo_coef
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* N_int 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.135056 s ] [ CPU TIME: 3.042628 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 4.925468 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.135711 s ] [ CPU TIME: 3.085893 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.144635 s ] [ CPU TIME: 3.637202 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.146359 s ] [ CPU TIME: 3.751256 s ] <<<<< ..
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MO map initialized: 34084896
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.024979 GB ] [ VIRT MEM : 4.928455 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.175354 s ] [ CPU TIME: 5.701929 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025467 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.226132 s ] [ CPU TIME: 9.179056 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025509 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.266510 s ] [ CPU TIME: 11.989960 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025517 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.270942 s ] [ CPU TIME: 12.261028 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025566 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.275597 s ] [ CPU TIME: 12.547325 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.284901 s ] [ CPU TIME: 13.189158 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.025764 GB ] [ VIRT MEM : 4.931389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.285494 s ] [ CPU TIME: 13.231157 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027241 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.454627 s ] [ CPU TIME: 23.599168 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027386 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.457705 s ] [ CPU TIME: 23.802811 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027401 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.460243 s ] [ CPU TIME: 23.970087 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.027405 GB ] [ VIRT MEM : 5.087692 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.462596 s ] [ CPU TIME: 24.125723 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 : 254.538990020752 MB
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Number of AO integrals : 22021383
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cpu time : 445.790691000000 s
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wall time : 7.54501700401306 s ( x 59.0841201236381 )
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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 : 0.261959 GB ] [ VIRT MEM : 5.413143 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.832750 s ] [ CPU TIME: 459.103834 s ] <<<<< ..
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Buffers : 73.84235 MB / core
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6.617647 % in 9.81398892402649 s 640.742980957031 MB
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83.08823 % in 14.0099949836731 s 646.768486022949 MB
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Molecular integrals provided:
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Size of MO map 646.768486022949 MB
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Number of MO integrals: 34084896
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cpu time : 977.472644000000 s
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wall time : 16.6487960815430 s ( x 58.7113109688235 )
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.270042 GB ] [ VIRT MEM : 8.558701 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.813175 s ] [ CPU TIME: 1513.994291 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 3.270042 GB ] [ VIRT MEM : 8.558701 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.849611 s ] [ CPU TIME: 1514.154957 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.887963 s ] [ CPU TIME: 1516.638246 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.888853 s ] [ CPU TIME: 1516.698557 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.904721 s ] [ CPU TIME: 1517.762524 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.923040 s ] [ CPU TIME: 1518.987514 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.930707 s ] [ CPU TIME: 1519.507239 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 : 3.272713 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.932032 s ] [ CPU TIME: 1519.596385 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 : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.933053 s ] [ CPU TIME: 1519.665498 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.933344 s ] [ CPU TIME: 1519.685486 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ RES MEM : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.933625 s ] [ CPU TIME: 1519.705209 s ] <<<<< ..
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* Energy of state 1 -153.6585868723918
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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 : 3.273308 GB ] [ VIRT MEM : 8.624920 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.934499 s ] [ CPU TIME: 1519.764446 s ] <<<<< ..
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* Number of virtual MOs 0
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* Number of active MOs 124
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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
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pruning ] <<<<< ..
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.. >>>>> [ RES MEM : 3.313271 GB ] [ VIRT MEM : 8.664608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.977249 s ] [ CPU TIME: 1522.672118 s ] <<<<< ..
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 3.313515 GB ] [ VIRT MEM : 8.669094 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.978652 s ] [ CPU TIME: 1522.770093 s ] <<<<< ..
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* Number of occupation patterns 1141
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.. >>>>> [ RES MEM : 3.319649 GB ] [ VIRT MEM : 8.677490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.992159 s ] [ CPU TIME: 1523.710151 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 3.319649 GB ] [ VIRT MEM : 8.677490 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.993297 s ] [ CPU TIME: 1523.788250 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 3.319893 GB ] [ VIRT MEM : 8.677498 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 25.994452 s ] [ CPU TIME: 1523.862316 s ] <<<<< ..
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* Number of unique beta determinants 1141
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.321079 GB ] [ VIRT MEM : 8.680496 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.002500 s ] [ CPU TIME: 1524.374124 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of unique alpha determinants 1141
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.321537 GB ] [ VIRT MEM : 8.683495 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.012668 s ] [ CPU TIME: 1525.076298 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.321537 GB ] [ VIRT MEM : 8.683495 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 26.012945 s ] [ CPU TIME: 1525.096382 s ] <<<<< ..
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Davidson Diagonalization
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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 2281
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|
* Number of threads for diagonalization 72
|
||
|
|
* Memory(Gb) 0.6520338356494904E-02
|
||
|
|
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual Energy S^2 Residual
|
||
|
|
===== ================ =========== =========== ================ =========== ===========
|
||
|
|
1 -153.6585873675 0.000000 0.225E-02 -153.5787466861 1.000037 0.193E+02
|
||
|
|
2 -153.6609695586 0.000000 0.165E-03 -153.6267699758 1.997383 0.342E-01
|
||
|
|
3 -153.6611679688 0.000000 0.411E-04 -153.6444971350 1.999761 0.110E-02
|
||
|
|
4 -153.6612195834 0.000000 0.118E-04 -153.6456747812 1.999971 0.147E-03
|
||
|
|
5 -153.6612345501 0.000000 0.340E-05 -153.6458398433 1.999989 0.305E-04
|
||
|
|
6 -153.6612394526 0.000000 0.950E-06 -153.6458754579 1.999997 0.945E-05
|
||
|
|
7 -153.6612406678 0.000000 0.211E-06 -153.6458881744 1.999999 0.241E-05
|
||
|
|
8 -153.6612408947 0.000000 0.311E-07 -153.6458910094 2.000000 0.703E-06
|
||
|
|
9 -153.6612409331 0.000000 0.842E-08 -153.6458920963 2.000000 0.234E-06
|
||
|
|
10 -153.6612409417 0.000000 0.167E-08 -153.6458924402 2.000000 0.913E-07
|
||
|
|
11 -153.6612409432 0.000000 0.352E-09 -153.6458925553 2.000000 0.184E-07
|
||
|
|
12 -153.6612409437 0.000000 0.791E-10 -153.6458925760 2.000000 0.529E-08
|
||
|
|
13 -153.6612409438 0.000000 0.227E-10 -153.6458925831 2.000000 0.114E-08
|
||
|
|
14 -153.6612409438 0.000000 0.566E-11 -153.6458925847 2.000000 0.358E-09
|
||
|
|
1 -153.6612409438 0.000000 0.566E-11 -153.6458925847 2.000000 0.358E-09
|
||
|
|
2 -153.6612409438 0.000000 0.197E-11 -153.6458925850 2.000000 0.113E-09
|
||
|
|
3 -153.6612409438 0.000000 0.102E-11 -153.6458925852 2.000000 0.408E-10
|
||
|
|
====== ================ =========== =========== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333427 GB ] [ VIRT MEM : 8.997906 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.443401 s ] [ CPU TIME: 1605.934791 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 3.333427 GB ] [ VIRT MEM : 8.997906 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 27.443785 s ] [ CPU TIME: 1605.964378 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -153.6612409438166
|
||
|
|
* S^2 of state 1 0.2196678196687656E-11
|
||
|
|
* Energy of state 2 -153.6458925851938
|
||
|
|
* S^2 of state 2 2.000000005048039
|
||
|
|
N_det = 2281
|
||
|
|
******************************
|
||
|
|
Energies of the states:
|
||
|
|
1 -153.661240943817
|
||
|
|
2 -153.645892585194
|
||
|
|
******************************
|
||
|
|
Excitation energies
|
||
|
|
2 1.534835862275941E-002
|
||
|
|
* Saved determinants 2281
|
||
|
|
Wall time: 0:00:29
|
||
|
|
|