273 lines
12 KiB
Plaintext
273 lines
12 KiB
Plaintext
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Date: 13/10/2019 23:41:45
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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_sz_0.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 : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000204 s ] [ CPU TIME: 0.002093 s ] <<<<< ..
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.. >>>>> [ IO READ: on_top_from_cas ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000476 s ] [ CPU TIME: 0.002304 s ] <<<<< ..
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.. >>>>> [ IO READ: mu_of_r_potential ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000680 s ] [ CPU TIME: 0.002458 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000892 s ] [ CPU TIME: 0.002610 s ] <<<<< ..
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.. >>>>> [ IO READ: mu_of_r_functional ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001139 s ] [ CPU TIME: 0.002795 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 : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001353 s ] [ CPU TIME: 0.002949 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004738 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001565 s ] [ CPU TIME: 0.003100 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005466 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001984 s ] [ CPU TIME: 0.003592 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005466 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002240 s ] [ CPU TIME: 0.004262 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.005466 GB ] [ VIRT MEM : 0.190128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002518 s ] [ CPU TIME: 0.005586 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 : 0.006691 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.005062 s ] [ CPU TIME: 0.015260 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 : 0.006691 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.005366 s ] [ CPU TIME: 0.015909 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 : 0.007698 GB ] [ VIRT MEM : 0.254852 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.006370 s ] [ CPU TIME: 0.018624 s ] <<<<< ..
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* Number of active MOs 4
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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 9
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* Dimension of the psi arrays 100000
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Read psi_coef 9 1
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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 : 0.008564 GB ] [ VIRT MEM : 0.255600 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008946 s ] [ CPU TIME: 0.027502 s ] <<<<< ..
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Read mo_coef
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008564 GB ] [ VIRT MEM : 0.255600 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.009826 s ] [ CPU TIME: 0.029359 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.008564 GB ] [ VIRT MEM : 0.255600 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.010048 s ] [ CPU TIME: 0.029827 s ] <<<<< ..
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Read psi_det
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* Number of unique alpha determinants 3
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* Number of unique beta determinants 3
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core_inact_act_two_bod_alpha_beta_mo provided in 6.2838260055286810E-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 1.1119991540908813E-006
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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 : 0.010189 GB ] [ VIRT MEM : 0.275307 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015404 s ] [ CPU TIME: 0.050392 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010189 GB ] [ VIRT MEM : 0.275307 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015826 s ] [ CPU TIME: 0.051451 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010189 GB ] [ VIRT MEM : 0.275307 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.016234 s ] [ CPU TIME: 0.052473 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010189 GB ] [ VIRT MEM : 0.275307 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.016584 s ] [ CPU TIME: 0.054533 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010723 GB ] [ VIRT MEM : 0.275307 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.017108 s ] [ CPU TIME: 0.055801 s ] <<<<< ..
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mo_num,n_points_final_grid 23 22046
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* Number of virtual MOs 18
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* Number of deleted MOs 0
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Active MOs:
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2 3 4 5
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0 1 2 3
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Virtual MOs:
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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23
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Core, Inactive and Active MOs:
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1 2 3 4 5
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provided the core_inact_act_on_top_of_r
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Time to provide : 4.2960599996149540E-002
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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 : 0.057812 GB ] [ VIRT MEM : 0.313763 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191514 s ] [ CPU TIME: 0.395640 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.057812 GB ] [ VIRT MEM : 0.313763 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191746 s ] [ CPU TIME: 0.396157 s ] <<<<< ..
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AO map initialized : 52975
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.057812 GB ] [ VIRT MEM : 0.313763 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.191996 s ] [ CPU TIME: 0.396700 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 : 0.14260299999999998 s
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wall time : 8.4920340996177401E-002 s ( x 1.6792560925587794 )
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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 : 0.060402 GB ] [ VIRT MEM : 0.524967 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.277423 s ] [ CPU TIME: 0.541045 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 0.36048507690429688 MB
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Number of MO integrals: 18894
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cpu time : 0.18409100000000000 s
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wall time : 5.7356710996828042E-002 s ( x 3.2095808284784786 )
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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 = 0.10440728099638363
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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 = 1.4405565998458769E-002
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Providing core_inact_act_f_psi_ab .....
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Time to provide core_inact_act_f_psi_ab = 4.5104700038791634E-003
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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 = 4.5001399848842993E-004
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Time to provide mu_of_r = 0.47207160700054374
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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 : 0.083344 GB ] [ VIRT MEM : 0.658817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.479092 s ] [ CPU TIME: 1.195428 s ] <<<<< ..
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.. >>>>> [ IO READ: normalize_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.083344 GB ] [ VIRT MEM : 0.658817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.479350 s ] [ CPU TIME: 1.196356 s ] <<<<< ..
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Time for the Energy_c_md_n_and_PBE_mu_of_r : 0.12119978699774947
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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 : 2.9739354999037459E-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 : 2.8482141999120358E-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 : 6.0877834002894815E-002
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.. >>>>> [ IO READ: ontop_approx ] <<<<< ..
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.. >>>>> [ RES MEM : 0.084461 GB ] [ VIRT MEM : 0.659637 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.764506 s ] [ CPU TIME: 1.523235 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 : 2.7583030023379251E-003
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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: 0.27808773300057510
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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: 6.8387204999453388E-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 = -0.0331999682056341
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ECMD LDA effective spin dens = -0.0265407099448326
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ECMD PBE regular spin dens = -0.0333659332905280
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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 = -0.0254042078502341
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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: 0:00:03
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