213 lines
8.5 KiB
Plaintext
213 lines
8.5 KiB
Plaintext
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Date: 13/10/2019 16:30:11
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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 : f2
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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 : 0.004433 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000225 s ] [ CPU TIME: 0.002533 s ] <<<<< ..
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.. >>>>> [ IO READ: no_core_density ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004940 GB ] [ VIRT MEM : 0.041683 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000507 s ] [ CPU TIME: 0.002724 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000753 s ] [ CPU TIME: 0.002909 s ] <<<<< ..
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.. >>>>> [ IO READ: mu_of_r_potential ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000955 s ] [ CPU TIME: 0.003050 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 : 0.004944 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001238 s ] [ CPU TIME: 0.003260 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.001458 s ] [ CPU TIME: 0.003418 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.127628 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.004678 s ] [ CPU TIME: 0.011096 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.127628 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.006338 s ] [ CPU TIME: 0.014400 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.252628 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.006750 s ] [ CPU TIME: 0.015022 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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F 9.000000 0.000000 0.000000 0.000000
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F 9.000000 0.000000 0.000000 1.411900
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================ ============ ============ ============ ============
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.. >>>>> [ IO READ: thresh_grid ] <<<<< ..
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.. >>>>> [ RES MEM : 0.007393 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.020974 s ] [ CPU TIME: 0.068259 s ] <<<<< ..
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n_points_final_grid = 43484
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n max point = 44998
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.007393 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.021316 s ] [ CPU TIME: 0.069203 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.007393 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.021685 s ] [ CPU TIME: 0.069367 s ] <<<<< ..
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.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009464 GB ] [ VIRT MEM : 0.256927 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.036429 s ] [ CPU TIME: 0.085408 s ] <<<<< ..
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* mo_num 46
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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 : 0.009926 GB ] [ VIRT MEM : 0.257050 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038635 s ] [ CPU TIME: 0.090802 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.009926 GB ] [ VIRT MEM : 0.257050 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.038853 s ] [ CPU TIME: 0.091277 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 : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.042118 s ] [ CPU TIME: 0.104766 s ] <<<<< ..
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* Number of core MOs 2
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.. >>>>> [ IO READ: normalize_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043776 s ] [ CPU TIME: 0.106803 s ] <<<<< ..
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Core MOs:
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1 2
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.047199 s ] [ CPU TIME: 0.116194 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.048449 s ] [ CPU TIME: 0.125534 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.048985 s ] [ CPU TIME: 0.126408 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049343 s ] [ CPU TIME: 0.126927 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.012646 GB ] [ VIRT MEM : 0.264618 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.049891 s ] [ CPU TIME: 0.127823 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: 584821
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016144 GB ] [ VIRT MEM : 0.269817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.586333 s ] [ CPU TIME: 0.710152 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016144 GB ] [ VIRT MEM : 0.269817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.586524 s ] [ CPU TIME: 0.710452 s ] <<<<< ..
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AO map initialized : 813450
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.016144 GB ] [ VIRT MEM : 0.269817 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.586717 s ] [ CPU TIME: 0.710746 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 : 2.4831409454345703 MB
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Number of AO integrals : 208746
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cpu time : 5.5467339999999998 s
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wall time : 1.7132828240000890 s ( x 3.2374888268883453 )
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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 : 0.020473 GB ] [ VIRT MEM : 0.483616 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2.300420 s ] [ CPU TIME: 6.262130 s ] <<<<< ..
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Buffers : 3.63958740 MB / core
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Molecular integrals provided:
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Size of MO map 5.7656745910644531 MB
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Number of MO integrals: 266266
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cpu time : 1.9999249999999993 s
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wall time : 0.91880990699974063 s ( x 2.1766471875891122 )
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Time to provide mu_of_r_hf_coal_vv_vector = 4.0225474600001689
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Time to provide mu_of_r = 4.3119801470002130
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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 : 6.3667782000266016E-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: 0.42032900400045037
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Corrections using single determinant mu
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Energy ECMD LDA = -0.1348592295921249
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Energy ECMD PBE = -0.1596345827582842
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mu_average for basis set = 1.2854318576
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**********************
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Wall time: 0:00:07
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