212 lines
8.4 KiB
Plaintext
212 lines
8.4 KiB
Plaintext
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Date: 13/10/2019 16:31:24
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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 : He
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Task server running : tcp://127.0.1.1:41279
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.. >>>>> [ IO READ: mu_of_r_functional ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004452 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000198 s ] [ CPU TIME: 0.002001 s ] <<<<< ..
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.. >>>>> [ IO READ: no_core_density ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004959 GB ] [ VIRT MEM : 0.041683 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000400 s ] [ CPU TIME: 0.002141 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000587 s ] [ CPU TIME: 0.002268 s ] <<<<< ..
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.. >>>>> [ IO READ: mu_of_r_potential ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000766 s ] [ CPU TIME: 0.002386 s ] <<<<< ..
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**********************
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**********************
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**********************
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LDA and PBE / mu(r) HF coallescence with frozen core density and interaction
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**********************
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****************************************
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Functional used = basis_set_PBE
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****************************************
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mu_of_r_potential = hf_valence_coallescence
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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 : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000993 s ] [ CPU TIME: 0.002552 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001187 s ] [ CPU TIME: 0.002685 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.012623 s ] [ CPU TIME: 0.034269 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.013293 s ] [ CPU TIME: 0.035897 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.190128 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.014582 s ] [ CPU TIME: 0.041124 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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He 2.000000 0.000000 0.000000 0.000000
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: thresh_grid ] <<<<< ..
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.. >>>>> [ RES MEM : 0.006599 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.018448 s ] [ CPU TIME: 0.047484 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 : 0.006599 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.019058 s ] [ CPU TIME: 0.050803 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.006599 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.019379 s ] [ CPU TIME: 0.051207 s ] <<<<< ..
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.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
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.. >>>>> [ RES MEM : 0.007664 GB ] [ VIRT MEM : 0.192226 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.020403 s ] [ CPU TIME: 0.052921 s ] <<<<< ..
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* mo_num 9
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Read mo_coef
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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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* N_int 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.007835 GB ] [ VIRT MEM : 0.254845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.036428 s ] [ CPU TIME: 0.092817 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.007835 GB ] [ VIRT MEM : 0.254845 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.036688 s ] [ CPU TIME: 0.093117 s ] <<<<< ..
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* Number of unique beta determinants 1
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* Number of unique alpha determinants 1
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.039678 s ] [ CPU TIME: 0.098776 s ] <<<<< ..
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* Number of core MOs 0
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.. >>>>> [ IO READ: normalize_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.040018 s ] [ CPU TIME: 0.107226 s ] <<<<< ..
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Core MOs:
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.040824 s ] [ CPU TIME: 0.108515 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041170 s ] [ CPU TIME: 0.108977 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041482 s ] [ CPU TIME: 0.110770 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041774 s ] [ CPU TIME: 0.111445 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042190 s ] [ CPU TIME: 0.112488 s ] <<<<< ..
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providing the mu_of_r ...
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providing the mu_of_r_hf_coal_vv_vector ...
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MO map initialized: 1035
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012444 GB ] [ VIRT MEM : 0.264313 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077622 s ] [ CPU TIME: 0.193060 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012444 GB ] [ VIRT MEM : 0.264313 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.077876 s ] [ CPU TIME: 0.193619 s ] <<<<< ..
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AO map initialized : 1035
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012444 GB ] [ VIRT MEM : 0.412888 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.085688 s ] [ CPU TIME: 0.214740 s ] <<<<< ..
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Sorting the map
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AO integrals provided:
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Size of AO map : 3.0746459960937500E-003 MB
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Number of AO integrals : 213
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cpu time : 3.4770999999999996E-002 s
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wall time : 2.1736999000495416E-002 s ( x 1.5996228365841816 )
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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 : 0.012737 GB ] [ VIRT MEM : 0.475388 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100077 s ] [ CPU TIME: 0.228934 s ] <<<<< ..
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Buffers : 2.36206055E-02 MB / core
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Molecular integrals provided:
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Size of MO map 9.8266601562500000E-003 MB
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Number of MO integrals: 512
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cpu time : 1.1646999999999991E-002 s
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wall time : 4.0595959999336628E-003 s ( x 2.8690046990366311 )
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Time to provide mu_of_r_hf_coal_vv_vector = 3.7733635000222421E-002
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Time to provide mu_of_r = 5.6204752999292396E-002
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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 : 3.7195333999989089E-002
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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: 7.9872873000567779E-002
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Corrections using single determinant mu
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Energy ECMD LDA = -0.0109494302387405
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Energy ECMD PBE = -0.0112667838948910
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mu_average for basis set = 1.6482005433
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**********************
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Wall time: 0:00:02
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