Date: 13/10/2019 16:31:24 =============== Quantum Package =============== Git Commit: trying to fix the casscf Git Date : Wed Sep 18 13:55:16 2019 +0200 Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228 EZFIO Dir : He Task server running : tcp://127.0.1.1:41279 .. >>>>> [ IO READ: mu_of_r_functional ] <<<<< .. .. >>>>> [ RES MEM : 0.004452 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000198 s ] [ CPU TIME: 0.002001 s ] <<<<< .. .. >>>>> [ IO READ: no_core_density ] <<<<< .. .. >>>>> [ RES MEM : 0.004959 GB ] [ VIRT MEM : 0.041683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000400 s ] [ CPU TIME: 0.002141 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000587 s ] [ CPU TIME: 0.002268 s ] <<<<< .. .. >>>>> [ IO READ: mu_of_r_potential ] <<<<< .. .. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000766 s ] [ CPU TIME: 0.002386 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 : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000993 s ] [ CPU TIME: 0.002552 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001187 s ] [ CPU TIME: 0.002685 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.012623 s ] [ CPU TIME: 0.034269 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.013293 s ] [ CPU TIME: 0.035897 s ] <<<<< .. .. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.190128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.014582 s ] [ CPU TIME: 0.041124 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ He 2.000000 0.000000 0.000000 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: thresh_grid ] <<<<< .. .. >>>>> [ RES MEM : 0.006599 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.018448 s ] [ CPU TIME: 0.047484 s ] <<<<< .. n_points_final_grid = 22046 n max point = 22348 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.006599 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.019058 s ] [ CPU TIME: 0.050803 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.006599 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.019379 s ] [ CPU TIME: 0.051207 s ] <<<<< .. .. >>>>> [ IO READ: density_for_dft ] <<<<< .. .. >>>>> [ RES MEM : 0.007664 GB ] [ VIRT MEM : 0.192226 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.020403 s ] [ CPU TIME: 0.052921 s ] <<<<< .. * mo_num 9 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 : 0.007835 GB ] [ VIRT MEM : 0.254845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.036428 s ] [ CPU TIME: 0.092817 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.007835 GB ] [ VIRT MEM : 0.254845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.036688 s ] [ CPU TIME: 0.093117 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.039678 s ] [ CPU TIME: 0.098776 s ] <<<<< .. * Number of core MOs 0 .. >>>>> [ IO READ: normalize_dm ] <<<<< .. .. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040018 s ] [ CPU TIME: 0.107226 s ] <<<<< .. Core MOs: .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040824 s ] [ CPU TIME: 0.108515 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041170 s ] [ CPU TIME: 0.108977 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041482 s ] [ CPU TIME: 0.110770 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.041774 s ] [ CPU TIME: 0.111445 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.042190 s ] [ CPU TIME: 0.112488 s ] <<<<< .. providing the mu_of_r ... providing the mu_of_r_hf_coal_vv_vector ... MO map initialized: 1035 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012444 GB ] [ VIRT MEM : 0.264313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077622 s ] [ CPU TIME: 0.193060 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012444 GB ] [ VIRT MEM : 0.264313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077876 s ] [ CPU TIME: 0.193619 s ] <<<<< .. AO map initialized : 1035 Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.012444 GB ] [ VIRT MEM : 0.412888 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.085688 s ] [ CPU TIME: 0.214740 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 3.0746459960937500E-003 MB Number of AO integrals : 213 cpu time : 3.4770999999999996E-002 s wall time : 2.1736999000495416E-002 s ( x 1.5996228365841816 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.012737 GB ] [ VIRT MEM : 0.475388 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.100077 s ] [ CPU TIME: 0.228934 s ] <<<<< .. Buffers : 2.36206055E-02 MB / core Molecular integrals provided: Size of MO map 9.8266601562500000E-003 MB Number of MO integrals: 512 cpu time : 1.1646999999999991E-002 s wall time : 4.0595959999336628E-003 s ( x 2.8690046990366311 ) Time to provide mu_of_r_hf_coal_vv_vector = 3.7733635000222421E-002 Time to provide mu_of_r = 5.6204752999292396E-002 Providing Energy_c_md_LDA_mu_of_r ... Time for Energy_c_md_LDA_mu_of_r : 3.7195333999989089E-002 Providing Energy_c_md_PBE_mu_of_r ... Time for the Energy_c_md_PBE_mu_of_r: 7.9872873000567779E-002 Corrections using single determinant mu Energy ECMD LDA = -0.0109494302387405 Energy ECMD PBE = -0.0112667838948910 mu_average for basis set = 1.6482005433 ********************** Wall time: 0:00:02