215 lines
8.7 KiB
Plaintext
215 lines
8.7 KiB
Plaintext
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
|
|
|