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working on dissociations

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Emmanuel Giner 2019-10-13 19:01:42 +08:00
parent e1fc184d3d
commit 0dc8ce505e
7 changed files with 651 additions and 0 deletions
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211
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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

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He

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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

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2
F 0. 0. 0.
F 0. 0. 1.4119

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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

4
calcs/extensivity/scf_energies Normal file
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@ -0,0 +1,4 @@
-2.85570466771188 -0.0112667838948910
-198.698792752661 -0.1596345827582842
-201.554497420371 -0.1709013666531826
1.9 10^-12 7 10^-15

5
calcs/extensivity/super.xyz Normal file
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3
F 0. 0. 0.
F 0. 0. 1.4119
He 0. 1000. 1000.