Date: 16/10/2019 11:59:09 =============== Quantum Package =============== Git Commit: trying to fix the casscf Git Date : Wed Sep 18 13:55:16 2019 +0200 Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228 EZFIO Dir : n.ezfio Task server running : tcp://127.0.1.1:41279 .. >>>>> [ IO READ: no_core_density ] <<<<< .. .. >>>>> [ RES MEM : 0.004578 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000197 s ] [ CPU TIME: 0.002052 s ] <<<<< .. .. >>>>> [ IO READ: on_top_from_cas ] <<<<< .. .. >>>>> [ RES MEM : 0.004898 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000711 s ] [ CPU TIME: 0.002260 s ] <<<<< .. .. >>>>> [ IO READ: mu_of_r_potential ] <<<<< .. .. >>>>> [ RES MEM : 0.004974 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000886 s ] [ CPU TIME: 0.002369 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.004974 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001055 s ] [ CPU TIME: 0.002477 s ] <<<<< .. .. >>>>> [ IO READ: mu_of_r_functional ] <<<<< .. .. >>>>> [ RES MEM : 0.004974 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001251 s ] [ CPU TIME: 0.002613 s ] <<<<< .. LDA, PBE and PBE-on-top / mu(r) PSI coallescence with frozen core interaction **************************************** Functional used = basis_set_on_top_PBE **************************************** mu_of_r_potential = psi_cas_ful MR DFT energy with pure correlation part for the DFT .. >>>>> [ IO READ: grid_type_sgn ] <<<<< .. .. >>>>> [ RES MEM : 0.004974 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001447 s ] [ CPU TIME: 0.002747 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.004974 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001637 s ] [ CPU TIME: 0.002876 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.004974 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.006209 s ] [ CPU TIME: 0.011878 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.004974 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.006486 s ] [ CPU TIME: 0.012531 s ] <<<<< .. .. >>>>> [ RES MEM : 0.004974 GB ] [ VIRT MEM : 0.190128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.006776 s ] [ CPU TIME: 0.013777 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ N 7.000000 0.000000 0.000000 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: thresh_grid ] <<<<< .. .. >>>>> [ RES MEM : 0.006603 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.009469 s ] [ CPU TIME: 0.020608 s ] <<<<< .. n_points_final_grid = 22046 n max point = 22348 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.006603 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.009797 s ] [ CPU TIME: 0.021038 s ] <<<<< .. providing the mu_of_r ... * mo_num 23 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.007782 GB ] [ VIRT MEM : 0.254852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.012069 s ] [ CPU TIME: 0.026409 s ] <<<<< .. * Number of active MOs 22 * Number of core MOs 1 * Number of inactive MOs 0 * mo_label Canonical * Number of determinants 1 * Dimension of the psi arrays 100000 providing core_inact_act_two_bod_alpha_beta_mo ... * N_int 1 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010548 GB ] [ VIRT MEM : 0.257687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015830 s ] [ CPU TIME: 0.043224 s ] <<<<< .. Read mo_coef .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010548 GB ] [ VIRT MEM : 0.257687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016646 s ] [ CPU TIME: 0.044626 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010548 GB ] [ VIRT MEM : 0.257687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016878 s ] [ CPU TIME: 0.044900 s ] <<<<< .. * Number of unique alpha determinants 1 * Number of unique beta determinants 1 core_inact_act_two_bod_alpha_beta_mo provided in 3.6840269995082053E-003 Core MOs: 1 USING THE VALENCE ONLY TWO BODY DENSITY providing core_inact_act_two_bod_alpha_beta_mo_physicist ... core_inact_act_two_bod_alpha_beta_mo_physicist provided in 9.4613800047227414E-004 providing the core_inact_act_on_top_of_r .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.014290 GB ] [ VIRT MEM : 0.279480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.021762 s ] [ CPU TIME: 0.059488 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.014290 GB ] [ VIRT MEM : 0.279480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.022218 s ] [ CPU TIME: 0.068037 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.014290 GB ] [ VIRT MEM : 0.279480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.025070 s ] [ CPU TIME: 0.073913 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.014290 GB ] [ VIRT MEM : 0.279480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029855 s ] [ CPU TIME: 0.086789 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.014694 GB ] [ VIRT MEM : 0.279480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032773 s ] [ CPU TIME: 0.100059 s ] <<<<< .. mo_num,n_points_final_grid 23 22046 * Number of virtual MOs 0 * Number of deleted MOs 0 Active MOs: 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Core, Inactive and Active MOs: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 provided the core_inact_act_on_top_of_r Time to provide : 7.5939346880004450 MO map initialized: 38226 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.076382 GB ] [ VIRT MEM : 0.415508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.788660 s ] [ CPU TIME: 30.008055 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.076382 GB ] [ VIRT MEM : 0.415508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.788863 s ] [ CPU TIME: 30.008745 s ] <<<<< .. AO map initialized : 52975 .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.076382 GB ] [ VIRT MEM : 0.415508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.789088 s ] [ CPU TIME: 30.009449 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 8.5845947265625000E-002 MB Number of AO integrals : 7966 cpu time : 0.10205699999999851 s wall time : 6.4726441999482631E-002 s ( x 1.5767435509712440 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.078991 GB ] [ VIRT MEM : 0.626755 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.854217 s ] [ CPU TIME: 30.112367 s ] <<<<< .. Buffers : 0.459625244 MB / core Molecular integrals provided: Size of MO map 0.36027526855468750 MB Number of MO integrals: 18894 cpu time : 0.19265299999999996 s wall time : 6.1197967000225617E-002 s ( x 3.1480294108346722 ) Providing core_inact_act_V_kl_contracted_transposed ..... Time to provide core_inact_act_V_kl_contracted_transposed = 1.6614129850004247 Providing core_inact_act_rho2_kl_contracted_transposed ..... Time to provide core_inact_act_rho2_kl_contracted_transposed = 1.6492683180003951 Providing core_inact_act_f_psi_ab ..... Time to provide core_inact_act_f_psi_ab = 1.2572189999445982E-002 providing the cas_full_mu_of_r_psi_coal_vector ... Time to provide cas_full_mu_of_r_psi_coal_vector = 1.4178099991113413E-004 Time to provide mu_of_r = 11.600998191999679 Providing Energy_c_md_n_and_PBE_mu_of_r ... .. >>>>> [ IO READ: density_for_dft ] <<<<< .. .. >>>>> [ RES MEM : 0.264374 GB ] [ VIRT MEM : 0.841324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.612689 s ] [ CPU TIME: 43.103987 s ] <<<<< .. .. >>>>> [ IO READ: normalize_dm ] <<<<< .. .. >>>>> [ RES MEM : 0.264374 GB ] [ VIRT MEM : 0.841324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.613163 s ] [ CPU TIME: 43.107534 s ] <<<<< .. Time for the Energy_c_md_n_and_PBE_mu_of_r : 0.12555567500021425 Providing Energy_c_md_LDA_mu_of_r ... Time for Energy_c_md_LDA_mu_of_r : 2.6958546000059869E-002 Providing Energy_c_md_LDA_mu_of_r ... Time for Energy_c_md_n_and_LDA_mu_of_r : 2.6924847999907797E-002 Providing Energy_c_md_n_and_on_top_PBE_mu_of_r ... Time for the Energy_c_md_n_and_on_top_PBE_mu_of_r : 6.1856046000684728E-002 .. >>>>> [ IO READ: ontop_approx ] <<<<< .. .. >>>>> [ RES MEM : 0.268711 GB ] [ VIRT MEM : 0.843632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.897411 s ] [ CPU TIME: 43.435523 s ] <<<<< .. Inactive MOs: providing the core_inact_act_on_top_of_r_new providint all_states_act_two_rdm_alpha_beta_mo ispin = 3 USING THE VALENCE ONLY TWO BODY DENSITY provided the core_inact_act_on_top_of_r_new Time to provide : 1.2705452380005227 Providing Energy_c_md_mu_of_r_PBE_on_top ... Time for the Energy_c_md_on_top_PBE_mu_of_r: 0.27205234399934852 Providing Energy_c_md_PBE_mu_of_r ... Time for the Energy_c_md_PBE_mu_of_r: 6.1262960999556526E-002 Corrections using Multi determinant mu Functionals with UEG ontop pair density at large mu ECMD LDA regular spin dens = -0.0265407099448326 ECMD LDA effective spin dens = -0.0265407099448326 ECMD PBE regular spin dens = -0.0230740500348705 ECMD PBE effective spin dens = -0.0230740500348705 Functionals with extrapolated exact ontop based on current wave function ECMD PBE/ontop regular spin dens = -0.0247392466968251 ECMD PBE/ontop effective spin dens = -0.0247392466968251 mu_average for basis set = 0.9116337460 Wall time: 0:00:14