From 0dc8ce505e7d2de9e5d149ed4a9aae030ef59e16 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Sun, 13 Oct 2019 19:01:42 +0800 Subject: [PATCH] working on dissociations --- calcs/extensivity/He.DFT.out | 211 ++++++++++++++++++++++++++++++++ calcs/extensivity/He.xyz | 1 + calcs/extensivity/f2.DFT.out | 212 ++++++++++++++++++++++++++++++++ calcs/extensivity/f2.xyz | 4 + calcs/extensivity/f2He.DFT.out | 214 +++++++++++++++++++++++++++++++++ calcs/extensivity/scf_energies | 4 + calcs/extensivity/super.xyz | 5 + 7 files changed, 651 insertions(+) create mode 100644 calcs/extensivity/He.DFT.out create mode 100644 calcs/extensivity/He.xyz create mode 100644 calcs/extensivity/f2.DFT.out create mode 100644 calcs/extensivity/f2.xyz create mode 100644 calcs/extensivity/f2He.DFT.out create mode 100644 calcs/extensivity/scf_energies create mode 100644 calcs/extensivity/super.xyz diff --git a/calcs/extensivity/He.DFT.out b/calcs/extensivity/He.DFT.out new file mode 100644 index 0000000..27a841e --- /dev/null +++ b/calcs/extensivity/He.DFT.out @@ -0,0 +1,211 @@ +Date: 13/10/2019 16:31:24 +=============== +Quantum Package +=============== + +Git Commit: trying to fix the casscf +Git Date : Wed Sep 18 13:55:16 2019 +0200 +Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228 +EZFIO Dir : He + + +Task server running : tcp://127.0.1.1:41279 +.. >>>>> [ IO READ: mu_of_r_functional ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004452 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000198 s ] [ CPU TIME: 0.002001 s ] <<<<< .. + +.. >>>>> [ IO READ: no_core_density ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004959 GB ] [ VIRT MEM : 0.041683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000400 s ] [ CPU TIME: 0.002141 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000587 s ] [ CPU TIME: 0.002268 s ] <<<<< .. + +.. >>>>> [ IO READ: mu_of_r_potential ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000766 s ] [ CPU TIME: 0.002386 s ] <<<<< .. + + ********************** + ********************** + ********************** + LDA and PBE / mu(r) HF coallescence with frozen core density and interaction + ********************** + **************************************** + Functional used = basis_set_PBE + **************************************** + mu_of_r_potential = hf_valence_coallescence + MR DFT energy with pure correlation part for the DFT +.. >>>>> [ IO READ: grid_type_sgn ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000993 s ] [ CPU TIME: 0.002552 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001187 s ] [ CPU TIME: 0.002685 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.012623 s ] [ CPU TIME: 0.034269 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.065128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.013293 s ] [ CPU TIME: 0.035897 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.004963 GB ] [ VIRT MEM : 0.190128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.014582 s ] [ CPU TIME: 0.041124 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +He 2.000000 0.000000 0.000000 0.000000 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: thresh_grid ] <<<<< .. + +.. >>>>> [ RES MEM : 0.006599 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.018448 s ] [ CPU TIME: 0.047484 s ] <<<<< .. + + n_points_final_grid = 22046 + n max point = 22348 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.006599 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019058 s ] [ CPU TIME: 0.050803 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.006599 GB ] [ VIRT MEM : 0.190979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019379 s ] [ CPU TIME: 0.051207 s ] <<<<< .. + +.. >>>>> [ IO READ: density_for_dft ] <<<<< .. + +.. >>>>> [ RES MEM : 0.007664 GB ] [ VIRT MEM : 0.192226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.020403 s ] [ CPU TIME: 0.052921 s ] <<<<< .. + +* mo_num 9 + Read mo_coef + * mo_label Canonical +* Number of determinants 1 +* Dimension of the psi arrays 100000 +* N_int 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.007835 GB ] [ VIRT MEM : 0.254845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036428 s ] [ CPU TIME: 0.092817 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.007835 GB ] [ VIRT MEM : 0.254845 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036688 s ] [ CPU TIME: 0.093117 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039678 s ] [ CPU TIME: 0.098776 s ] <<<<< .. + +* Number of core MOs 0 +.. >>>>> [ IO READ: normalize_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040018 s ] [ CPU TIME: 0.107226 s ] <<<<< .. + + Core MOs: + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040824 s ] [ CPU TIME: 0.108515 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041170 s ] [ CPU TIME: 0.108977 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041482 s ] [ CPU TIME: 0.110770 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041774 s ] [ CPU TIME: 0.111445 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.010212 GB ] [ VIRT MEM : 0.262314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042190 s ] [ CPU TIME: 0.112488 s ] <<<<< .. + + providing the mu_of_r ... + providing the mu_of_r_hf_coal_vv_vector ... + MO map initialized: 1035 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012444 GB ] [ VIRT MEM : 0.264313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077622 s ] [ CPU TIME: 0.193060 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012444 GB ] [ VIRT MEM : 0.264313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077876 s ] [ CPU TIME: 0.193619 s ] <<<<< .. + + AO map initialized : 1035 + Providing the AO integrals +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012444 GB ] [ VIRT MEM : 0.412888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085688 s ] [ CPU TIME: 0.214740 s ] <<<<< .. + + Sorting the map + AO integrals provided: + Size of AO map : 3.0746459960937500E-003 MB + Number of AO integrals : 213 + cpu time : 3.4770999999999996E-002 s + wall time : 2.1736999000495416E-002 s ( x 1.5996228365841816 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012737 GB ] [ VIRT MEM : 0.475388 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100077 s ] [ CPU TIME: 0.228934 s ] <<<<< .. + + Buffers : 2.36206055E-02 MB / core + Molecular integrals provided: + Size of MO map 9.8266601562500000E-003 MB + Number of MO integrals: 512 + cpu time : 1.1646999999999991E-002 s + wall time : 4.0595959999336628E-003 s ( x 2.8690046990366311 ) + Time to provide mu_of_r_hf_coal_vv_vector = 3.7733635000222421E-002 + Time to provide mu_of_r = 5.6204752999292396E-002 + Providing Energy_c_md_LDA_mu_of_r ... + Time for Energy_c_md_LDA_mu_of_r : 3.7195333999989089E-002 + Providing Energy_c_md_PBE_mu_of_r ... + Time for the Energy_c_md_PBE_mu_of_r: 7.9872873000567779E-002 + + Corrections using single determinant mu + + Energy ECMD LDA = -0.0109494302387405 + + Energy ECMD PBE = -0.0112667838948910 +mu_average for basis set = 1.6482005433 + ********************** +Wall time: 0:00:02 + diff --git a/calcs/extensivity/He.xyz b/calcs/extensivity/He.xyz new file mode 100644 index 0000000..c40c9f7 --- /dev/null +++ b/calcs/extensivity/He.xyz @@ -0,0 +1 @@ +He diff --git a/calcs/extensivity/f2.DFT.out b/calcs/extensivity/f2.DFT.out new file mode 100644 index 0000000..d888b7e --- /dev/null +++ b/calcs/extensivity/f2.DFT.out @@ -0,0 +1,212 @@ +Date: 13/10/2019 16:30:11 +=============== +Quantum Package +=============== + +Git Commit: trying to fix the casscf +Git Date : Wed Sep 18 13:55:16 2019 +0200 +Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228 +EZFIO Dir : f2 + + +Task server running : tcp://127.0.1.1:41279 +.. >>>>> [ IO READ: mu_of_r_functional ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004433 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000225 s ] [ CPU TIME: 0.002533 s ] <<<<< .. + +.. >>>>> [ IO READ: no_core_density ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004940 GB ] [ VIRT MEM : 0.041683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000507 s ] [ CPU TIME: 0.002724 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000753 s ] [ CPU TIME: 0.002909 s ] <<<<< .. + +.. >>>>> [ IO READ: mu_of_r_potential ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000955 s ] [ CPU TIME: 0.003050 s ] <<<<< .. + + ********************** + ********************** + ********************** + LDA and PBE / mu(r) HF coallescence with frozen core density and interaction + ********************** + **************************************** + Functional used = basis_set_PBE + **************************************** + mu_of_r_potential = hf_valence_coallescence + MR DFT energy with pure correlation part for the DFT +.. >>>>> [ IO READ: grid_type_sgn ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001238 s ] [ CPU TIME: 0.003260 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001458 s ] [ CPU TIME: 0.003418 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.127628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.004678 s ] [ CPU TIME: 0.011096 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.127628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.006338 s ] [ CPU TIME: 0.014400 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.004944 GB ] [ VIRT MEM : 0.252628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.006750 s ] [ CPU TIME: 0.015022 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +F 9.000000 0.000000 0.000000 0.000000 +F 9.000000 0.000000 0.000000 1.411900 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: thresh_grid ] <<<<< .. + +.. >>>>> [ RES MEM : 0.007393 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.020974 s ] [ CPU TIME: 0.068259 s ] <<<<< .. + + n_points_final_grid = 43484 + n max point = 44998 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.007393 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021316 s ] [ CPU TIME: 0.069203 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.007393 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.021685 s ] [ CPU TIME: 0.069367 s ] <<<<< .. + +.. >>>>> [ IO READ: density_for_dft ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009464 GB ] [ VIRT MEM : 0.256927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.036429 s ] [ CPU TIME: 0.085408 s ] <<<<< .. + +* mo_num 46 + Read mo_coef + * mo_label Canonical +* Number of determinants 1 +* Dimension of the psi arrays 100000 +* N_int 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009926 GB ] [ VIRT MEM : 0.257050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038635 s ] [ CPU TIME: 0.090802 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.009926 GB ] [ VIRT MEM : 0.257050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.038853 s ] [ CPU TIME: 0.091277 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042118 s ] [ CPU TIME: 0.104766 s ] <<<<< .. + +* Number of core MOs 2 +.. >>>>> [ IO READ: normalize_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043776 s ] [ CPU TIME: 0.106803 s ] <<<<< .. + + Core MOs: + 1 2 +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047199 s ] [ CPU TIME: 0.116194 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048449 s ] [ CPU TIME: 0.125534 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048985 s ] [ CPU TIME: 0.126408 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012188 GB ] [ VIRT MEM : 0.264519 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049343 s ] [ CPU TIME: 0.126927 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012646 GB ] [ VIRT MEM : 0.264618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.049891 s ] [ CPU TIME: 0.127823 s ] <<<<< .. + + providing the mu_of_r ... + providing the mu_of_r_hf_coal_vv_vector ... + MO map initialized: 584821 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016144 GB ] [ VIRT MEM : 0.269817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.586333 s ] [ CPU TIME: 0.710152 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016144 GB ] [ VIRT MEM : 0.269817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.586524 s ] [ CPU TIME: 0.710452 s ] <<<<< .. + + AO map initialized : 813450 +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.016144 GB ] [ VIRT MEM : 0.269817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.586717 s ] [ CPU TIME: 0.710746 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 2.4831409454345703 MB + Number of AO integrals : 208746 + cpu time : 5.5467339999999998 s + wall time : 1.7132828240000890 s ( x 3.2374888268883453 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020473 GB ] [ VIRT MEM : 0.483616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.300420 s ] [ CPU TIME: 6.262130 s ] <<<<< .. + + Buffers : 3.63958740 MB / core + Molecular integrals provided: + Size of MO map 5.7656745910644531 MB + Number of MO integrals: 266266 + cpu time : 1.9999249999999993 s + wall time : 0.91880990699974063 s ( x 2.1766471875891122 ) + Time to provide mu_of_r_hf_coal_vv_vector = 4.0225474600001689 + Time to provide mu_of_r = 4.3119801470002130 + Providing Energy_c_md_LDA_mu_of_r ... + Time for Energy_c_md_LDA_mu_of_r : 6.3667782000266016E-002 + Providing Energy_c_md_PBE_mu_of_r ... + Time for the Energy_c_md_PBE_mu_of_r: 0.42032900400045037 + + Corrections using single determinant mu + + Energy ECMD LDA = -0.1348592295921249 + + Energy ECMD PBE = -0.1596345827582842 +mu_average for basis set = 1.2854318576 + ********************** +Wall time: 0:00:07 + diff --git a/calcs/extensivity/f2.xyz b/calcs/extensivity/f2.xyz new file mode 100644 index 0000000..528e752 --- /dev/null +++ b/calcs/extensivity/f2.xyz @@ -0,0 +1,4 @@ +2 + +F 0. 0. 0. +F 0. 0. 1.4119 diff --git a/calcs/extensivity/f2He.DFT.out b/calcs/extensivity/f2He.DFT.out new file mode 100644 index 0000000..7622cb9 --- /dev/null +++ b/calcs/extensivity/f2He.DFT.out @@ -0,0 +1,214 @@ +Date: 13/10/2019 16:31:04 +=============== +Quantum Package +=============== + +Git Commit: trying to fix the casscf +Git Date : Wed Sep 18 13:55:16 2019 +0200 +Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228 +EZFIO Dir : f2He + + +Task server running : tcp://127.0.1.1:41279 +.. >>>>> [ IO READ: mu_of_r_functional ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004509 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000309 s ] [ CPU TIME: 0.003077 s ] <<<<< .. + +.. >>>>> [ IO READ: no_core_density ] <<<<< .. + +.. >>>>> [ RES MEM : 0.004826 GB ] [ VIRT MEM : 0.041687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000599 s ] [ CPU TIME: 0.003306 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000849 s ] [ CPU TIME: 0.003495 s ] <<<<< .. + +.. >>>>> [ IO READ: mu_of_r_potential ] <<<<< .. + +.. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001084 s ] [ CPU TIME: 0.003668 s ] <<<<< .. + + ********************** + ********************** + ********************** + LDA and PBE / mu(r) HF coallescence with frozen core density and interaction + ********************** + **************************************** + Functional used = basis_set_PBE + **************************************** + mu_of_r_potential = hf_valence_coallescence + MR DFT energy with pure correlation part for the DFT +.. >>>>> [ IO READ: grid_type_sgn ] <<<<< .. + +.. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001390 s ] [ CPU TIME: 0.003913 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001679 s ] [ CPU TIME: 0.004141 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.190128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.019076 s ] [ CPU TIME: 0.035719 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.190128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033360 s ] [ CPU TIME: 0.064344 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.005024 GB ] [ VIRT MEM : 0.252628 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.033811 s ] [ CPU TIME: 0.065517 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +F 9.000000 0.000000 0.000000 0.000000 +F 9.000000 0.000000 0.000000 1.411900 +He 2.000000 0.000000 1000.000072 1000.000072 +================ ============ ============ ============ ============ + +.. >>>>> [ IO READ: thresh_grid ] <<<<< .. + +.. >>>>> [ RES MEM : 0.008339 GB ] [ VIRT MEM : 0.255165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067240 s ] [ CPU TIME: 0.160029 s ] <<<<< .. + + n_points_final_grid = 65530 + n max point = 67648 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.008339 GB ] [ VIRT MEM : 0.255165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067521 s ] [ CPU TIME: 0.160250 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.008591 GB ] [ VIRT MEM : 0.255165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067721 s ] [ CPU TIME: 0.160388 s ] <<<<< .. + +.. >>>>> [ IO READ: density_for_dft ] <<<<< .. + +.. >>>>> [ RES MEM : 0.011417 GB ] [ VIRT MEM : 0.259083 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069528 s ] [ CPU TIME: 0.162134 s ] <<<<< .. + +* mo_num 55 + Read mo_coef + * mo_label Canonical +* Number of determinants 1 +* Dimension of the psi arrays 100000 +* N_int 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 0.259243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073037 s ] [ CPU TIME: 0.169609 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 0.259243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073304 s ] [ CPU TIME: 0.170185 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077120 s ] [ CPU TIME: 0.186676 s ] <<<<< .. + +* Number of core MOs 2 +.. >>>>> [ IO READ: normalize_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077383 s ] [ CPU TIME: 0.187228 s ] <<<<< .. + + Core MOs: + 1 2 +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.078494 s ] [ CPU TIME: 0.191048 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079103 s ] [ CPU TIME: 0.192661 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079712 s ] [ CPU TIME: 0.194257 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266712 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080100 s ] [ CPU TIME: 0.195212 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.014317 GB ] [ VIRT MEM : 0.266838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080674 s ] [ CPU TIME: 0.196712 s ] <<<<< .. + + providing the mu_of_r ... + providing the mu_of_r_hf_coal_vv_vector ... + MO map initialized: 1186570 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 0.275105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.065793 s ] [ CPU TIME: 1.229581 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 0.275105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.066019 s ] [ CPU TIME: 1.229717 s ] <<<<< .. + + AO map initialized : 1567335 +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019833 GB ] [ VIRT MEM : 0.275105 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.066251 s ] [ CPU TIME: 1.229854 s ] <<<<< .. + + Providing the AO integrals + Sorting the map + AO integrals provided: + Size of AO map : 2.7827243804931641 MB + Number of AO integrals : 235166 + cpu time : 5.7181500000000005 s + wall time : 1.7096796610003366 s ( x 3.3445739166448880 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.024666 GB ] [ VIRT MEM : 0.489063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.776362 s ] [ CPU TIME: 6.948481 s ] <<<<< .. + + Buffers : 6.02059937 MB / core + 18.6440678 % in 1.0234122130004835 s 7.8412590026855469 MB + Molecular integrals provided: + Size of MO map 7.8492889404296875 MB + Number of MO integrals: 358958 + cpu time : 2.6473079999999998 s + wall time : 1.2005571170002440 s ( x 2.2050662667467753 ) + Time to provide mu_of_r_hf_coal_vv_vector = 6.0596881999999823 + Time to provide mu_of_r = 6.5597937210004602 + Providing Energy_c_md_LDA_mu_of_r ... + Time for Energy_c_md_LDA_mu_of_r : 8.5875357999611879E-002 + Providing Energy_c_md_PBE_mu_of_r ... + Time for the Energy_c_md_PBE_mu_of_r: 0.68367078200026299 + + Corrections using single determinant mu + + Energy ECMD LDA = -0.1458086598308735 + + Energy ECMD PBE = -0.1709013666531826 +mu_average for basis set = 1.3217087261 + ********************** +Wall time: 0:00:09 + diff --git a/calcs/extensivity/scf_energies b/calcs/extensivity/scf_energies new file mode 100644 index 0000000..6566050 --- /dev/null +++ b/calcs/extensivity/scf_energies @@ -0,0 +1,4 @@ +-2.85570466771188 -0.0112667838948910 +-198.698792752661 -0.1596345827582842 +-201.554497420371 -0.1709013666531826 +1.9 10^-12 7 10^-15 diff --git a/calcs/extensivity/super.xyz b/calcs/extensivity/super.xyz new file mode 100644 index 0000000..bcb96b8 --- /dev/null +++ b/calcs/extensivity/super.xyz @@ -0,0 +1,5 @@ +3 + +F 0. 0. 0. +F 0. 0. 1.4119 +He 0. 1000. 1000.