788 lines
33 KiB
Plaintext
788 lines
33 KiB
Plaintext
Date: 13/10/2019 22:18:11
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===============
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Quantum Package
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===============
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Git Commit: trying to fix the casscf
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Git Date : Wed Sep 18 13:55:16 2019 +0200
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Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228
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EZFIO Dir : n2.ezfio
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Task server running : tcp://127.0.1.1:41279
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* mo_num 46
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000330 s ] [ CPU TIME: 0.012040 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000661 s ] [ CPU TIME: 0.012783 s ] <<<<< ..
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* N_int 1
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MO map initialized: 584821
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001302 s ] [ CPU TIME: 0.014906 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001641 s ] [ CPU TIME: 0.015667 s ] <<<<< ..
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AO map initialized : 813450
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002248 s ] [ CPU TIME: 0.017195 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003513 s ] [ CPU TIME: 0.021442 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004434 s ] [ CPU TIME: 0.023313 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004566 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.006587 s ] [ CPU TIME: 0.028598 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008006 s ] [ CPU TIME: 0.030702 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.251705 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008525 s ] [ CPU TIME: 0.031353 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.018219 s ] [ CPU TIME: 0.065993 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.019145 s ] [ CPU TIME: 0.066277 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.019401 s ] [ CPU TIME: 0.066472 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005543 GB ] [ VIRT MEM : 0.400280 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.019638 s ] [ CPU TIME: 0.066648 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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N 7.000000 0.000000 0.000000 -1000.000072
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N 7.000000 0.000000 0.000000 1000.000072
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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 : 0.44347000122070312 MB
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Number of AO integrals : 38257
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cpu time : 1.0255760000000000 s
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wall time : 0.39576729399777832 s ( x 2.5913611749983496 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.007996 GB ] [ VIRT MEM : 0.463428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.406879 s ] [ CPU TIME: 1.068523 s ] <<<<< ..
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Buffers : 2.91943359 MB / core
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Molecular integrals provided:
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Size of MO map 2.8884887695312500E-002 MB
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Number of MO integrals: 1467
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cpu time : 0.41741099999999998 s
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wall time : 0.29118732999995700 s ( x 1.4334792657361213 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.075394 GB ] [ VIRT MEM : 0.588432 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.696199 s ] [ CPU TIME: 1.488003 s ] <<<<< ..
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* mo_label Canonical
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.075394 GB ] [ VIRT MEM : 0.588432 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.696403 s ] [ CPU TIME: 1.488470 s ] <<<<< ..
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* Number of determinants 118
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* Dimension of the psi arrays 100000
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Read psi_coef 118 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.075893 GB ] [ VIRT MEM : 0.589176 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.697194 s ] [ CPU TIME: 1.494597 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.075893 GB ] [ VIRT MEM : 0.589176 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.697367 s ] [ CPU TIME: 1.494990 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.077404 GB ] [ VIRT MEM : 0.590668 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.699137 s ] [ CPU TIME: 1.500094 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.077656 GB ] [ VIRT MEM : 0.590851 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.700237 s ] [ CPU TIME: 1.506425 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 0.077656 GB ] [ VIRT MEM : 0.590851 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.700416 s ] [ CPU TIME: 1.506818 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.077656 GB ] [ VIRT MEM : 0.590851 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.700578 s ] [ CPU TIME: 1.507172 s ] <<<<< ..
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* Nuclear repulsion energy 0.1296484166754000E-01
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.077656 GB ] [ VIRT MEM : 0.590851 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.700802 s ] [ CPU TIME: 1.508225 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 0.077656 GB ] [ VIRT MEM : 0.590851 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.700992 s ] [ CPU TIME: 1.508612 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.776437 s ] [ CPU TIME: 1.793946 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.776657 s ] [ CPU TIME: 1.794447 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.777556 s ] [ CPU TIME: 1.800996 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.777743 s ] [ CPU TIME: 1.801265 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.780765 s ] [ CPU TIME: 1.814206 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.780978 s ] [ CPU TIME: 1.814650 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 0.109283 GB ] [ VIRT MEM : 2.467323 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.782052 s ] [ CPU TIME: 1.817685 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.782616 s ] [ CPU TIME: 1.820578 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.782817 s ] [ CPU TIME: 1.820999 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.783246 s ] [ CPU TIME: 1.821527 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.783517 s ] [ CPU TIME: 1.821880 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.783775 s ] [ CPU TIME: 1.822222 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.784003 s ] [ CPU TIME: 1.822533 s ] <<<<< ..
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Read n_states_diag
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* N_generators_bitmask 1
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.110638 GB ] [ VIRT MEM : 2.469215 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.784352 s ] [ CPU TIME: 1.823015 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 0.114918 GB ] [ VIRT MEM : 2.473316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.789245 s ] [ CPU TIME: 1.842909 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 0.114918 GB ] [ VIRT MEM : 2.473316 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.789515 s ] [ CPU TIME: 1.843273 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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* Number of occupation patterns 46
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.. >>>>> [ RES MEM : 0.114918 GB ] [ VIRT MEM : 2.474808 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.793300 s ] [ CPU TIME: 1.856314 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 0.114918 GB ] [ VIRT MEM : 2.474808 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.794625 s ] [ CPU TIME: 1.859001 s ] <<<<< ..
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Diagonalization of H using Lapack
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.114918 GB ] [ VIRT MEM : 2.474808 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.795211 s ] [ CPU TIME: 1.859623 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.115280 GB ] [ VIRT MEM : 2.475330 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.821105 s ] [ CPU TIME: 1.947158 s ] <<<<< ..
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* Energy of state 1 -108.5308307944447
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* S^2 of state 1 0.9661852136846990E-17
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* Saved determinants 118
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--------------------------------------------------------------------------------
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* Number of unique beta determinants 19
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* Number of unique alpha determinants 19
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 0.116127 GB ] [ VIRT MEM : 2.477955 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.823563 s ] [ CPU TIME: 1.953964 s ] <<<<< ..
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Using pt2-matching weight in selection
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 0.116127 GB ] [ VIRT MEM : 2.477959 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.823738 s ] [ CPU TIME: 1.954365 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 0.116127 GB ] [ VIRT MEM : 2.477959 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.823991 s ] [ CPU TIME: 1.954970 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.116127 GB ] [ VIRT MEM : 2.477959 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.824201 s ] [ CPU TIME: 1.955252 s ] <<<<< ..
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* Number of generators 112
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.. >>>>> [ RES MEM : 0.116127 GB ] [ VIRT MEM : 2.477959 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.824406 s ] [ CPU TIME: 1.955522 s ] <<<<< ..
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* Number of selectors 112
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* Number of comb teeth 1
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* Number of core MOs 4
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* pt2_n_tasks_max 1
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* PT2 Energy denominator -108.5308307944447
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Using pt2-matching weight in selection
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.. >>>>> [ RES MEM : 0.118645 GB ] [ VIRT MEM : 2.483547 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.828493 s ] [ CPU TIME: 1.969680 s ] <<<<< ..
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* Number of generators 112
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.. >>>>> [ RES MEM : 0.118645 GB ] [ VIRT MEM : 2.483547 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.828731 s ] [ CPU TIME: 1.976181 s ] <<<<< ..
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* Number of selectors 112
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* Number of comb teeth 1
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* pt2_n_tasks_max 1
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* Number of tasks 112
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* Number of fragmented tasks 0
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* Number of threads for PT2 4
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* Memory (Gb) 0.1157009601593018E-03
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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105 -108.6064355336 0.00 0.0050234074 5.9837485349 0.0226
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========== ================= =========== =============== =============== =================
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Using pt2-matching weight in selection
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.. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.874318 s ] [ CPU TIME: 2.090736 s ] <<<<< ..
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* Number of generators 112
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.. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.874969 s ] [ CPU TIME: 2.091514 s ] <<<<< ..
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* Number of selectors 112
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* Number of comb teeth 1
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* pt2_n_tasks_max 1
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# PT2 weight 1.00000000
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# var weight 1.00000000
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Using pt2-matching weight in selection
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* Correlation ratio 1.000000000000000
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Summary at N_det = 118
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-----------------------------------
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# ============ =============================
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State 1
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# ============ =============================
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# E -108.53083079
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# PT2 -0.07560474 0.00000000
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# rPT2 -0.01082581 0.00000000
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#
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# E+PT2 -108.60643553 0.00000000
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# E+rPT2 -108.54165661 0.00000000
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# ============ =============================
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N_det = 118
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N_states = 1
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N_sop = 46
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* State 1
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< S^2 > = 9.6618521368469904E-018
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E = -108.53083079444467
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Variance = 5.0234073593933221E-003
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PT norm = 2.4461701770151949
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PT2 = -7.5604739131960072E-002
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rPT2 = -1.0825810630772065E-002
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E+PT2 = -108.60643553357663 +/- 0.0000000000000000
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E+rPT2 = -108.54165660507545 +/- 0.0000000000000000
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-----
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.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.881109 s ] [ CPU TIME: 2.113780 s ] <<<<< ..
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Energy components
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=================
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Vnn : Nucleus-Nucleus potential energy
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Ven : Electron-Nucleus potential energy
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Vee : Electron-Electron potential energy
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Vecp : Potential energy of the pseudo-potentials
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T : Electronic kinetic energy
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State 1
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---------
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Vnn = 1.2964841667540000E-002
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Ven = -256.56312312502530
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Vee = 39.292362035255408
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Vecp = 0.0000000000000000
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T = 108.72696545365768
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.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.882128 s ] [ CPU TIME: 2.116795 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
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.. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.882490 s ] [ CPU TIME: 2.117355 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.119499 GB ] [ VIRT MEM : 2.484295 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.882833 s ] [ CPU TIME: 2.119319 s ] <<<<< ..
|
|
|
|
* Saved determinants 238
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.122677 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.941655 s ] [ CPU TIME: 2.261400 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -108.7121464339008
|
|
* S^2 of state 1 -0.4329368308534452E-16
|
|
* Saved determinants 238
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 20
|
|
* Number of unique alpha determinants 20
|
|
Using pt2-matching weight in selection
|
|
|
|
.. >>>>> [ RES MEM : 0.122677 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.944830 s ] [ CPU TIME: 2.275229 s ] <<<<< ..
|
|
|
|
* Number of generators 238
|
|
|
|
.. >>>>> [ RES MEM : 0.122677 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.945042 s ] [ CPU TIME: 2.275493 s ] <<<<< ..
|
|
|
|
* Number of selectors 238
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -108.7121464339008
|
|
Using pt2-matching weight in selection
|
|
|
|
.. >>>>> [ RES MEM : 0.122677 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.948178 s ] [ CPU TIME: 2.281238 s ] <<<<< ..
|
|
|
|
* Number of generators 238
|
|
|
|
.. >>>>> [ RES MEM : 0.122677 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.948361 s ] [ CPU TIME: 2.281468 s ] <<<<< ..
|
|
|
|
* Number of selectors 238
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 238
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 4
|
|
* Memory (Gb) 0.1673931628465653E-03
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
232 -108.7694757844 0.00 0.0365959034 0.0937532190 0.0584
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
|
|
.. >>>>> [ RES MEM : 0.122757 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.025478 s ] [ CPU TIME: 2.478538 s ] <<<<< ..
|
|
|
|
* Number of generators 238
|
|
|
|
.. >>>>> [ RES MEM : 0.122757 GB ] [ VIRT MEM : 2.486561 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.025668 s ] [ CPU TIME: 2.478832 s ] <<<<< ..
|
|
|
|
* Number of selectors 238
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
# PT2 weight 1.00000000
|
|
# var weight 1.00000000
|
|
Using pt2-matching weight in selection
|
|
* Correlation ratio 1.000000000000000
|
|
|
|
Summary at N_det = 238
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -108.71214643
|
|
# PT2 -0.05732935 0.00000000
|
|
# rPT2 -0.05241525 0.00000000
|
|
#
|
|
# E+PT2 -108.76947578 0.00000000
|
|
# E+rPT2 -108.76456169 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 238
|
|
N_states = 1
|
|
N_sop = 77
|
|
|
|
* State 1
|
|
< S^2 > = -4.3293683085344516E-017
|
|
E = -108.71214643390083
|
|
Variance = 3.6595903431384941E-002
|
|
PT norm = 0.30619147444113620
|
|
PT2 = -5.7329350545754762E-002
|
|
rPT2 = -5.2415251949702889E-002
|
|
E+PT2 = -108.76947578444658 +/- 0.0000000000000000
|
|
E+rPT2 = -108.76456168585052 +/- 0.0000000000000000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 1.2964841667540000E-002
|
|
Ven = -256.56312312524665
|
|
Vee = 39.111046396020740
|
|
Vecp = 0.0000000000000000
|
|
T = 108.72696545365754
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0108 -108.48363399
|
|
=========== ===================
|
|
|
|
* Saved determinants 400
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.126030 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.260993 s ] [ CPU TIME: 3.048135 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -108.7797414582286
|
|
* S^2 of state 1 0.9071010226647818E-17
|
|
* Saved determinants 400
|
|
--------------------------------------------------------------------------------
|
|
* Number of unique beta determinants 20
|
|
* Number of unique alpha determinants 20
|
|
Using pt2-matching weight in selection
|
|
|
|
.. >>>>> [ RES MEM : 0.126030 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.265556 s ] [ CPU TIME: 3.064943 s ] <<<<< ..
|
|
|
|
* Number of generators 394
|
|
|
|
.. >>>>> [ RES MEM : 0.126030 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.265819 s ] [ CPU TIME: 3.065317 s ] <<<<< ..
|
|
|
|
* Number of selectors 394
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -108.7797414582286
|
|
Using pt2-matching weight in selection
|
|
|
|
.. >>>>> [ RES MEM : 0.126030 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.269735 s ] [ CPU TIME: 3.080012 s ] <<<<< ..
|
|
|
|
* Number of generators 394
|
|
|
|
.. >>>>> [ RES MEM : 0.126030 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.269985 s ] [ CPU TIME: 3.080350 s ] <<<<< ..
|
|
|
|
* Number of selectors 394
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 394
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 4
|
|
* Memory (Gb) 0.2367957681417465E-03
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
385 -108.7797414582 0.00 0.0000000000 0.0000000000 0.0927
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
|
|
.. >>>>> [ RES MEM : 0.127384 GB ] [ VIRT MEM : 2.488316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.385304 s ] [ CPU TIME: 3.367108 s ] <<<<< ..
|
|
|
|
* Number of generators 394
|
|
|
|
.. >>>>> [ RES MEM : 0.127384 GB ] [ VIRT MEM : 2.488316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.385462 s ] [ CPU TIME: 3.367500 s ] <<<<< ..
|
|
|
|
* Number of selectors 394
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
# PT2 weight 1.50000000
|
|
# var weight 1.50000000
|
|
Using pt2-matching weight in selection
|
|
* Correlation ratio 1.000000000000000
|
|
|
|
Summary at N_det = 400
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -108.77974146
|
|
# PT2 0.00000000 0.00000000
|
|
# rPT2 0.00000000 0.00000000
|
|
#
|
|
# E+PT2 -108.77974146 0.00000000
|
|
# E+rPT2 -108.77974146 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 400
|
|
N_states = 1
|
|
N_sop = 141
|
|
|
|
* State 1
|
|
< S^2 > = 9.0710102266478180E-018
|
|
E = -108.77974145822864
|
|
Variance = 0.0000000000000000
|
|
PT norm = 0.0000000000000000
|
|
PT2 = 0.0000000000000000
|
|
rPT2 = 0.0000000000000000
|
|
E+PT2 = -108.77974145822864 +/- 0.0000000000000000
|
|
E+rPT2 = -108.77974145822864 +/- 0.0000000000000000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 1.2964841667540000E-002
|
|
Ven = -256.56312312522454
|
|
Vee = 39.043451371670429
|
|
Vecp = 0.0000000000000000
|
|
T = 108.72696545365794
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
-0.0524 -108.77974146
|
|
-0.0108 -108.66826016
|
|
=========== ===================
|
|
|
|
* Saved determinants 400
|
|
Diagonalization of H using Lapack
|
|
|
|
.. >>>>> [ RES MEM : 0.126148 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.613008 s ] [ CPU TIME: 3.947564 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -108.7797414582289
|
|
* S^2 of state 1 0.6807512035418938E-16
|
|
* Saved determinants 400
|
|
* Saved determinants 400
|
|
* Number of unique beta determinants 20
|
|
* Number of unique alpha determinants 20
|
|
Using pt2-matching weight in selection
|
|
|
|
.. >>>>> [ RES MEM : 0.126148 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.621452 s ] [ CPU TIME: 3.979345 s ] <<<<< ..
|
|
|
|
* Number of generators 394
|
|
|
|
.. >>>>> [ RES MEM : 0.126148 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.621675 s ] [ CPU TIME: 3.979628 s ] <<<<< ..
|
|
|
|
* Number of selectors 394
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* PT2 Energy denominator -108.7797414582289
|
|
Using pt2-matching weight in selection
|
|
|
|
.. >>>>> [ RES MEM : 0.126148 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.626670 s ] [ CPU TIME: 3.997720 s ] <<<<< ..
|
|
|
|
* Number of generators 394
|
|
|
|
.. >>>>> [ RES MEM : 0.126148 GB ] [ VIRT MEM : 2.486824 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.626931 s ] [ CPU TIME: 3.998050 s ] <<<<< ..
|
|
|
|
* Number of selectors 394
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
* Number of tasks 394
|
|
* Number of fragmented tasks 0
|
|
* Number of threads for PT2 4
|
|
* Memory (Gb) 0.2189590781927109E-03
|
|
========== ================= =========== =============== =============== =================
|
|
Samples Energy Stat. Err Variance Norm Seconds
|
|
========== ================= =========== =============== =============== =================
|
|
385 -108.7797414582 0.00 0.0000000000 0.0000000000 0.1010
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
|
|
.. >>>>> [ RES MEM : 0.127441 GB ] [ VIRT MEM : 2.488316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.750181 s ] [ CPU TIME: 4.300568 s ] <<<<< ..
|
|
|
|
* Number of generators 394
|
|
|
|
.. >>>>> [ RES MEM : 0.127441 GB ] [ VIRT MEM : 2.488316 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.750393 s ] [ CPU TIME: 4.301085 s ] <<<<< ..
|
|
|
|
* Number of selectors 394
|
|
* Number of comb teeth 1
|
|
* pt2_n_tasks_max 1
|
|
# PT2 weight 2.25000000
|
|
# var weight 2.25000000
|
|
Using pt2-matching weight in selection
|
|
|
|
Summary at N_det = 400
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -108.77974146
|
|
# PT2 0.00000000 0.00000000
|
|
# rPT2 0.00000000 0.00000000
|
|
#
|
|
# E+PT2 -108.77974146 0.00000000
|
|
# E+rPT2 -108.77974146 0.00000000
|
|
# ============ =============================
|
|
|
|
N_det = 400
|
|
N_states = 1
|
|
N_sop = 141
|
|
|
|
* State 1
|
|
< S^2 > = 6.8075120354189381E-017
|
|
E = -108.77974145822886
|
|
Variance = 0.0000000000000000
|
|
PT norm = 0.0000000000000000
|
|
PT2 = 0.0000000000000000
|
|
rPT2 = 0.0000000000000000
|
|
E+PT2 = -108.77974145822886 +/- 0.0000000000000000
|
|
E+rPT2 = -108.77974145822886 +/- 0.0000000000000000
|
|
|
|
-----
|
|
Energy components
|
|
=================
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 1.2964841667540000E-002
|
|
Ven = -256.56312312522522
|
|
Vee = 39.043451371670628
|
|
Vecp = 0.0000000000000000
|
|
T = 108.72696545365820
|
|
|
|
|
|
|
|
Extrapolated energies
|
|
------------------------
|
|
|
|
|
|
State 1
|
|
|
|
=========== ===================
|
|
minimum PT2 Extrapolated energy
|
|
=========== ===================
|
|
0.0000 -108.77974146
|
|
-0.0524 -108.77974146
|
|
-0.0108 -108.71107465
|
|
=========== ===================
|
|
|
|
Wall time: 0:00:03
|
|
|