Date: 13/10/2019 23:41:45 =============== 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_sz_0.ezfio Task server running : tcp://127.0.1.1:41279 .. >>>>> [ IO READ: no_core_density ] <<<<< .. .. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000204 s ] [ CPU TIME: 0.002093 s ] <<<<< .. .. >>>>> [ IO READ: on_top_from_cas ] <<<<< .. .. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000476 s ] [ CPU TIME: 0.002304 s ] <<<<< .. .. >>>>> [ IO READ: mu_of_r_potential ] <<<<< .. .. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000680 s ] [ CPU TIME: 0.002458 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000892 s ] [ CPU TIME: 0.002610 s ] <<<<< .. .. >>>>> [ IO READ: mu_of_r_functional ] <<<<< .. .. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001139 s ] [ CPU TIME: 0.002795 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 : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001353 s ] [ CPU TIME: 0.002949 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001565 s ] [ CPU TIME: 0.003100 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.005466 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001984 s ] [ CPU TIME: 0.003592 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.005466 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002240 s ] [ CPU TIME: 0.004262 s ] <<<<< .. .. >>>>> [ RES MEM : 0.005466 GB ] [ VIRT MEM : 0.190128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002518 s ] [ CPU TIME: 0.005586 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ N 7.000000 0.000000 0.000000 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: thresh_grid ] <<<<< .. .. >>>>> [ RES MEM : 0.006691 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.005062 s ] [ CPU TIME: 0.015260 s ] <<<<< .. n_points_final_grid = 22046 n max point = 22348 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.006691 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.005366 s ] [ CPU TIME: 0.015909 s ] <<<<< .. providing the mu_of_r ... * mo_num 23 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.007698 GB ] [ VIRT MEM : 0.254852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.006370 s ] [ CPU TIME: 0.018624 s ] <<<<< .. * Number of active MOs 4 * Number of core MOs 1 * Number of inactive MOs 0 * mo_label Canonical * Number of determinants 9 * Dimension of the psi arrays 100000 Read psi_coef 9 1 providing core_inact_act_two_bod_alpha_beta_mo ... * N_int 1 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.008564 GB ] [ VIRT MEM : 0.255600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.008946 s ] [ CPU TIME: 0.027502 s ] <<<<< .. Read mo_coef .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.008564 GB ] [ VIRT MEM : 0.255600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.009826 s ] [ CPU TIME: 0.029359 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.008564 GB ] [ VIRT MEM : 0.255600 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.010048 s ] [ CPU TIME: 0.029827 s ] <<<<< .. Read psi_det * Number of unique alpha determinants 3 * Number of unique beta determinants 3 core_inact_act_two_bod_alpha_beta_mo provided in 6.2838260055286810E-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 1.1119991540908813E-006 providing the core_inact_act_on_top_of_r .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010189 GB ] [ VIRT MEM : 0.275307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015404 s ] [ CPU TIME: 0.050392 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.010189 GB ] [ VIRT MEM : 0.275307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.015826 s ] [ CPU TIME: 0.051451 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.010189 GB ] [ VIRT MEM : 0.275307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016234 s ] [ CPU TIME: 0.052473 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.010189 GB ] [ VIRT MEM : 0.275307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016584 s ] [ CPU TIME: 0.054533 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.010723 GB ] [ VIRT MEM : 0.275307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.017108 s ] [ CPU TIME: 0.055801 s ] <<<<< .. mo_num,n_points_final_grid 23 22046 * Number of virtual MOs 18 * Number of deleted MOs 0 Active MOs: 2 3 4 5 0 1 2 3 Virtual MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Core, Inactive and Active MOs: 1 2 3 4 5 provided the core_inact_act_on_top_of_r Time to provide : 4.2960599996149540E-002 MO map initialized: 38226 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.057812 GB ] [ VIRT MEM : 0.313763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191514 s ] [ CPU TIME: 0.395640 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.057812 GB ] [ VIRT MEM : 0.313763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191746 s ] [ CPU TIME: 0.396157 s ] <<<<< .. AO map initialized : 52975 .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.057812 GB ] [ VIRT MEM : 0.313763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191996 s ] [ CPU TIME: 0.396700 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 : 0.14260299999999998 s wall time : 8.4920340996177401E-002 s ( x 1.6792560925587794 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.060402 GB ] [ VIRT MEM : 0.524967 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.277423 s ] [ CPU TIME: 0.541045 s ] <<<<< .. Buffers : 0.459625244 MB / core Molecular integrals provided: Size of MO map 0.36048507690429688 MB Number of MO integrals: 18894 cpu time : 0.18409100000000000 s wall time : 5.7356710996828042E-002 s ( x 3.2095808284784786 ) Providing core_inact_act_V_kl_contracted_transposed ..... Time to provide core_inact_act_V_kl_contracted_transposed = 0.10440728099638363 Providing core_inact_act_rho2_kl_contracted_transposed ..... Time to provide core_inact_act_rho2_kl_contracted_transposed = 1.4405565998458769E-002 Providing core_inact_act_f_psi_ab ..... Time to provide core_inact_act_f_psi_ab = 4.5104700038791634E-003 providing the cas_full_mu_of_r_psi_coal_vector ... Time to provide cas_full_mu_of_r_psi_coal_vector = 4.5001399848842993E-004 Time to provide mu_of_r = 0.47207160700054374 Providing Energy_c_md_n_and_PBE_mu_of_r ... .. >>>>> [ IO READ: density_for_dft ] <<<<< .. .. >>>>> [ RES MEM : 0.083344 GB ] [ VIRT MEM : 0.658817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.479092 s ] [ CPU TIME: 1.195428 s ] <<<<< .. .. >>>>> [ IO READ: normalize_dm ] <<<<< .. .. >>>>> [ RES MEM : 0.083344 GB ] [ VIRT MEM : 0.658817 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.479350 s ] [ CPU TIME: 1.196356 s ] <<<<< .. Time for the Energy_c_md_n_and_PBE_mu_of_r : 0.12119978699774947 Providing Energy_c_md_LDA_mu_of_r ... Time for Energy_c_md_LDA_mu_of_r : 2.9739354999037459E-002 Providing Energy_c_md_LDA_mu_of_r ... Time for Energy_c_md_n_and_LDA_mu_of_r : 2.8482141999120358E-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 : 6.0877834002894815E-002 .. >>>>> [ IO READ: ontop_approx ] <<<<< .. .. >>>>> [ RES MEM : 0.084461 GB ] [ VIRT MEM : 0.659637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.764506 s ] [ CPU TIME: 1.523235 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 : 2.7583030023379251E-003 Providing Energy_c_md_mu_of_r_PBE_on_top ... Time for the Energy_c_md_on_top_PBE_mu_of_r: 0.27808773300057510 Providing Energy_c_md_PBE_mu_of_r ... Time for the Energy_c_md_PBE_mu_of_r: 6.8387204999453388E-002 Corrections using Multi determinant mu Functionals with UEG ontop pair density at large mu ECMD LDA regular spin dens = -0.0331999682056341 ECMD LDA effective spin dens = -0.0265407099448326 ECMD PBE regular spin dens = -0.0333659332905280 ECMD PBE effective spin dens = -0.0230740500348705 Functionals with extrapolated exact ontop based on current wave function ECMD PBE/ontop regular spin dens = -0.0254042078502341 ECMD PBE/ontop effective spin dens = -0.0247392466968251 mu_average for basis set = 0.9116337460 Wall time: 0:00:03