Date: 13/10/2019 16:31:04 =============== Quantum Package =============== Git Commit: trying to fix the casscf Git Date : Wed Sep 18 13:55:16 2019 +0200 Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228 EZFIO Dir : f2He Task server running : tcp://127.0.1.1:41279 .. >>>>> [ IO READ: mu_of_r_functional ] <<<<< .. .. >>>>> [ RES MEM : 0.004509 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000309 s ] [ CPU TIME: 0.003077 s ] <<<<< .. .. >>>>> [ IO READ: no_core_density ] <<<<< .. .. >>>>> [ RES MEM : 0.004826 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000599 s ] [ CPU TIME: 0.003306 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000849 s ] [ CPU TIME: 0.003495 s ] <<<<< .. .. >>>>> [ IO READ: mu_of_r_potential ] <<<<< .. .. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001084 s ] [ CPU TIME: 0.003668 s ] <<<<< .. ********************** ********************** ********************** LDA and PBE / mu(r) HF coallescence with frozen core density and interaction ********************** **************************************** Functional used = basis_set_PBE **************************************** mu_of_r_potential = hf_valence_coallescence MR DFT energy with pure correlation part for the DFT .. >>>>> [ IO READ: grid_type_sgn ] <<<<< .. .. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001390 s ] [ CPU TIME: 0.003913 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001679 s ] [ CPU TIME: 0.004141 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.190128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.019076 s ] [ CPU TIME: 0.035719 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.190128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033360 s ] [ CPU TIME: 0.064344 s ] <<<<< .. .. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.252628 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033811 s ] [ CPU TIME: 0.065517 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ F 9.000000 0.000000 0.000000 0.000000 F 9.000000 0.000000 0.000000 1.411900 He 2.000000 0.000000 1000.000072 1000.000072 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: thresh_grid ] <<<<< .. .. >>>>> [ RES MEM : 0.008339 GB ] [ VIRT MEM : 0.255165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067240 s ] [ CPU TIME: 0.160029 s ] <<<<< .. n_points_final_grid = 65530 n max point = 67648 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.008339 GB ] [ VIRT MEM : 0.255165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067521 s ] [ CPU TIME: 0.160250 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.008591 GB ] [ VIRT MEM : 0.255165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067721 s ] [ CPU TIME: 0.160388 s ] <<<<< .. .. >>>>> [ IO READ: density_for_dft ] <<<<< .. .. >>>>> [ RES MEM : 0.011417 GB ] [ VIRT MEM : 0.259083 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.069528 s ] [ CPU TIME: 0.162134 s ] <<<<< .. * mo_num 55 Read mo_coef * mo_label Canonical * Number of determinants 1 * Dimension of the psi arrays 100000 * N_int 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 0.259243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073037 s ] [ CPU TIME: 0.169609 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 0.259243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073304 s ] [ CPU TIME: 0.170185 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077120 s ] [ CPU TIME: 0.186676 s ] <<<<< .. * Number of core MOs 2 .. >>>>> [ IO READ: normalize_dm ] <<<<< .. .. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077383 s ] [ CPU TIME: 0.187228 s ] <<<<< .. Core MOs: 1 2 .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078494 s ] [ CPU TIME: 0.191048 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.079103 s ] [ CPU TIME: 0.192661 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.079712 s ] [ CPU TIME: 0.194257 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080100 s ] [ CPU TIME: 0.195212 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266838 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080674 s ] [ CPU TIME: 0.196712 s ] <<<<< .. providing the mu_of_r ... providing the mu_of_r_hf_coal_vv_vector ... MO map initialized: 1186570 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 0.275105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.065793 s ] [ CPU TIME: 1.229581 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 0.275105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.066019 s ] [ CPU TIME: 1.229717 s ] <<<<< .. AO map initialized : 1567335 .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 0.275105 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.066251 s ] [ CPU TIME: 1.229854 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 2.7827243804931641 MB Number of AO integrals : 235166 cpu time : 5.7181500000000005 s wall time : 1.7096796610003366 s ( x 3.3445739166448880 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.024666 GB ] [ VIRT MEM : 0.489063 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.776362 s ] [ CPU TIME: 6.948481 s ] <<<<< .. Buffers : 6.02059937 MB / core 18.6440678 % in 1.0234122130004835 s 7.8412590026855469 MB Molecular integrals provided: Size of MO map 7.8492889404296875 MB Number of MO integrals: 358958 cpu time : 2.6473079999999998 s wall time : 1.2005571170002440 s ( x 2.2050662667467753 ) Time to provide mu_of_r_hf_coal_vv_vector = 6.0596881999999823 Time to provide mu_of_r = 6.5597937210004602 Providing Energy_c_md_LDA_mu_of_r ... Time for Energy_c_md_LDA_mu_of_r : 8.5875357999611879E-002 Providing Energy_c_md_PBE_mu_of_r ... Time for the Energy_c_md_PBE_mu_of_r: 0.68367078200026299 Corrections using single determinant mu Energy ECMD LDA = -0.1458086598308735 Energy ECMD PBE = -0.1709013666531826 mu_average for basis set = 1.3217087261 ********************** Wall time: 0:00:09