2019-10-16 11:38:24 +02:00
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Date: 16/10/2019 11:56:08
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2019-10-13 17:22:30 +02:00
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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 : n2.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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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002034 s ] [ CPU TIME: 0.003212 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: on_top_from_cas ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.002577 s ] [ CPU TIME: 0.003531 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: mu_of_r_potential ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003005 s ] [ CPU TIME: 0.003764 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003391 s ] [ CPU TIME: 0.003967 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: mu_of_r_functional ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.003801 s ] [ CPU TIME: 0.004181 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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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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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.006199 s ] [ CPU TIME: 0.005540 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.004402 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.008730 s ] [ CPU TIME: 0.007199 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.005180 GB ] [ VIRT MEM : 0.127628 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015577 s ] [ CPU TIME: 0.024745 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.005180 GB ] [ VIRT MEM : 0.127628 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.015887 s ] [ CPU TIME: 0.025467 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.005180 GB ] [ VIRT MEM : 0.252628 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.016192 s ] [ CPU TIME: 0.026211 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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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 -1000.000072
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N 7.000000 0.000000 0.000000 1000.000072
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: thresh_grid ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.007378 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031278 s ] [ CPU TIME: 0.071872 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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n_points_final_grid = 44092
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n max point = 44998
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.007378 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.031616 s ] [ CPU TIME: 0.076421 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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providing the mu_of_r ...
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* mo_num 46
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.009392 GB ] [ VIRT MEM : 0.256981 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.033638 s ] [ CPU TIME: 0.081802 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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* Number of active MOs 8
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* Number of core MOs 2
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* Number of inactive MOs 0
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* mo_label Canonical
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* Number of determinants 400
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* Dimension of the psi arrays 100000
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Read psi_coef 400 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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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.010250 GB ] [ VIRT MEM : 0.257874 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.035617 s ] [ CPU TIME: 0.088608 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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Read mo_coef
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.010250 GB ] [ VIRT MEM : 0.257874 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.037877 s ] [ CPU TIME: 0.097141 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.010250 GB ] [ VIRT MEM : 0.257874 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038110 s ] [ CPU TIME: 0.097643 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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Read psi_det
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* Number of unique alpha determinants 20
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* Number of unique beta determinants 20
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2019-10-16 11:38:24 +02:00
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core_inact_act_two_bod_alpha_beta_mo provided in 8.8323440004387521E-003
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2019-10-13 17:22:30 +02:00
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Core MOs:
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1 2
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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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2019-10-16 11:38:24 +02:00
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core_inact_act_two_bod_alpha_beta_mo_physicist provided in 1.4993999684520531E-005
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2019-10-13 17:22:30 +02:00
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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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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.012318 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044121 s ] [ CPU TIME: 0.119986 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.012318 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.044656 s ] [ CPU TIME: 0.121388 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.012318 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045176 s ] [ CPU TIME: 0.122740 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.012318 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045528 s ] [ CPU TIME: 0.123594 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.012318 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.046367 s ] [ CPU TIME: 0.125622 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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mo_num,n_points_final_grid 46 44092
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* Number of virtual MOs 36
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* Number of deleted MOs 0
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Active MOs:
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3 4 5 6 7 8 9 10
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0 0 1 2 3 4 5 6
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Virtual MOs:
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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46
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Core, Inactive and Active MOs:
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1 2 3 4 5 6 7 8 9 10
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provided the core_inact_act_on_top_of_r
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2019-10-16 11:38:24 +02:00
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Time to provide : 0.70333999699960259
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2019-10-13 17:22:30 +02:00
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MO map initialized: 584821
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.200497 GB ] [ VIRT MEM : 0.485504 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.286127 s ] [ CPU TIME: 3.479892 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.200497 GB ] [ VIRT MEM : 0.485504 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.289062 s ] [ CPU TIME: 3.489111 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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AO map initialized : 813450
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.200497 GB ] [ VIRT MEM : 0.485504 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.289537 s ] [ CPU TIME: 3.489272 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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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 : 0.44347000122070312 MB
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Number of AO integrals : 38257
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2019-10-16 11:38:24 +02:00
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cpu time : 1.0522440000000004 s
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wall time : 0.40554916499968385 s ( x 2.5946151313141543 )
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2019-10-13 17:22:30 +02:00
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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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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.203278 GB ] [ VIRT MEM : 0.697235 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1.695592 s ] [ CPU TIME: 4.542076 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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Buffers : 3.63958740 MB / core
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Molecular integrals provided:
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2019-10-16 11:38:24 +02:00
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Size of MO map 9.6795730590820312 MB
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Number of MO integrals: 469580
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cpu time : 2.2609360000000001 s
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wall time : 0.81856668300042656 s ( x 2.7620669726168439 )
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2019-10-13 17:22:30 +02:00
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Providing core_inact_act_V_kl_contracted_transposed .....
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2019-10-16 11:38:24 +02:00
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Time to provide core_inact_act_V_kl_contracted_transposed = 1.7736809010002617
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2019-10-13 17:22:30 +02:00
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Providing core_inact_act_rho2_kl_contracted_transposed .....
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2019-10-16 11:38:24 +02:00
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Time to provide core_inact_act_rho2_kl_contracted_transposed = 0.25144742500015127
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2019-10-13 17:22:30 +02:00
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Providing core_inact_act_f_psi_ab .....
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2019-10-16 11:38:24 +02:00
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Time to provide core_inact_act_f_psi_ab = 4.9547449998499360E-003
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2019-10-13 17:22:30 +02:00
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providing the cas_full_mu_of_r_psi_coal_vector ...
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2019-10-16 11:38:24 +02:00
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Time to provide cas_full_mu_of_r_psi_coal_vector = 2.6400199931231327E-004
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Time to provide mu_of_r = 4.7140897310000582
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2019-10-13 17:22:30 +02:00
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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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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.349529 GB ] [ VIRT MEM : 0.868500 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.746935 s ] [ CPU TIME: 14.221149 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: normalize_dm ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.349529 GB ] [ VIRT MEM : 0.868500 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.747532 s ] [ CPU TIME: 14.229911 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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2019-10-16 11:38:24 +02:00
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Time for the Energy_c_md_n_and_PBE_mu_of_r : 0.38293596199946478
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2019-10-13 17:22:30 +02:00
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Providing Energy_c_md_LDA_mu_of_r ...
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2019-10-16 11:38:24 +02:00
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Time for Energy_c_md_LDA_mu_of_r : 5.3972198999872489E-002
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2019-10-13 17:22:30 +02:00
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Providing Energy_c_md_LDA_mu_of_r ...
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2019-10-16 11:38:24 +02:00
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Time for Energy_c_md_n_and_LDA_mu_of_r : 5.2259051999499206E-002
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2019-10-13 17:22:30 +02:00
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Providing Energy_c_md_n_and_on_top_PBE_mu_of_r ...
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2019-10-16 11:38:24 +02:00
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Time for the Energy_c_md_n_and_on_top_PBE_mu_of_r : 0.12262305900003412
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2019-10-13 17:22:30 +02:00
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.. >>>>> [ IO READ: ontop_approx ] <<<<< ..
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2019-10-16 11:38:24 +02:00
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.. >>>>> [ RES MEM : 0.358109 GB ] [ VIRT MEM : 0.873108 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 5.576314 s ] [ CPU TIME: 15.102221 s ] <<<<< ..
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2019-10-13 17:22:30 +02:00
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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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2019-10-16 11:38:24 +02:00
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Time to provide : 0.10430047200043191
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2019-10-13 17:22:30 +02:00
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Providing Energy_c_md_mu_of_r_PBE_on_top ...
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2019-10-16 11:38:24 +02:00
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Time for the Energy_c_md_on_top_PBE_mu_of_r: 0.96463285200024984
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2019-10-13 17:22:30 +02:00
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Providing Energy_c_md_PBE_mu_of_r ...
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2019-10-16 11:38:24 +02:00
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Time for the Energy_c_md_PBE_mu_of_r: 0.12067553599990788
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2019-10-13 17:22:30 +02:00
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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 = -0.0678669003007728
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ECMD LDA effective spin dens = -0.0530814198896590
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2019-10-16 11:38:24 +02:00
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ECMD PBE regular spin dens = -0.0691133629633014
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2019-10-13 17:22:30 +02:00
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ECMD PBE effective spin dens = -0.0461481000697329
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Functionals with extrapolated exact ontop based on current wave function
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ECMD PBE/ontop regular spin dens = -0.0509457188492165
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ECMD PBE/ontop effective spin dens = -0.0494784933936403
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mu_average for basis set = 0.9116337460
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Wall time: 0:00:08
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