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