274 lines
12 KiB
Plaintext
274 lines
12 KiB
Plaintext
Date: 13/10/2019 22:24:49
|
|
===============
|
|
Quantum Package
|
|
===============
|
|
|
|
Git Commit: trying to fix the casscf
|
|
Git Date : Wed Sep 18 13:55:16 2019 +0200
|
|
Git SHA1 : c8cd1611626d12424fa9776ad42e17a0ce2ce228
|
|
EZFIO Dir : n2.ezfio
|
|
|
|
|
|
Task server running : tcp://127.0.1.1:41279
|
|
.. >>>>> [ IO READ: no_core_density ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004436 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000193 s ] [ CPU TIME: 0.001977 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: on_top_from_cas ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004436 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000368 s ] [ CPU TIME: 0.002092 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mu_of_r_potential ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004436 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000533 s ] [ CPU TIME: 0.002196 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004436 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000696 s ] [ CPU TIME: 0.002298 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: mu_of_r_functional ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004436 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000880 s ] [ CPU TIME: 0.002422 s ] <<<<< ..
|
|
|
|
LDA, PBE and PBE-on-top / mu(r) PSI coallescence with frozen core interaction
|
|
****************************************
|
|
Functional used = basis_set_on_top_PBE
|
|
****************************************
|
|
mu_of_r_potential = psi_cas_ful
|
|
MR DFT energy with pure correlation part for the DFT
|
|
.. >>>>> [ IO READ: grid_type_sgn ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004436 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.001067 s ] [ CPU TIME: 0.002548 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.004436 GB ] [ VIRT MEM : 0.041679 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.001253 s ] [ CPU TIME: 0.002673 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.005276 GB ] [ VIRT MEM : 0.127628 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.006438 s ] [ CPU TIME: 0.014247 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.005276 GB ] [ VIRT MEM : 0.127628 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.006731 s ] [ CPU TIME: 0.015202 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.005276 GB ] [ VIRT MEM : 0.252628 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.007020 s ] [ CPU TIME: 0.015901 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
N 7.000000 0.000000 0.000000 -1000.000072
|
|
N 7.000000 0.000000 0.000000 1000.000072
|
|
================ ============ ============ ============ ============
|
|
|
|
.. >>>>> [ IO READ: thresh_grid ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007256 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.018087 s ] [ CPU TIME: 0.054428 s ] <<<<< ..
|
|
|
|
n_points_final_grid = 44092
|
|
n max point = 44998
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.007256 GB ] [ VIRT MEM : 0.254322 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.018397 s ] [ CPU TIME: 0.057538 s ] <<<<< ..
|
|
|
|
providing the mu_of_r ...
|
|
* mo_num 46
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.009270 GB ] [ VIRT MEM : 0.256981 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.019785 s ] [ CPU TIME: 0.061670 s ] <<<<< ..
|
|
|
|
* Number of active MOs 8
|
|
* Number of core MOs 2
|
|
* Number of inactive MOs 0
|
|
* mo_label Canonical
|
|
* Number of determinants 400
|
|
* Dimension of the psi arrays 100000
|
|
Read psi_coef 400 1
|
|
providing core_inact_act_two_bod_alpha_beta_mo ...
|
|
* N_int 1
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.010387 GB ] [ VIRT MEM : 0.257874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.020953 s ] [ CPU TIME: 0.064729 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.010387 GB ] [ VIRT MEM : 0.257874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.022999 s ] [ CPU TIME: 0.074050 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.010387 GB ] [ VIRT MEM : 0.257874 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.023209 s ] [ CPU TIME: 0.074364 s ] <<<<< ..
|
|
|
|
Read psi_det
|
|
* Number of unique alpha determinants 20
|
|
* Number of unique beta determinants 20
|
|
core_inact_act_two_bod_alpha_beta_mo provided in 1.0138563997315941E-002
|
|
Core MOs:
|
|
1 2
|
|
USING THE VALENCE ONLY TWO BODY DENSITY
|
|
providing core_inact_act_two_bod_alpha_beta_mo_physicist ...
|
|
core_inact_act_two_bod_alpha_beta_mo_physicist provided in 3.8632999348919839E-005
|
|
providing the core_inact_act_on_top_of_r
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.012398 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.032296 s ] [ CPU TIME: 0.104271 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.012398 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.033598 s ] [ CPU TIME: 0.110293 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.012398 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.034755 s ] [ CPU TIME: 0.114448 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.012398 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.035587 s ] [ CPU TIME: 0.117060 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.012398 GB ] [ VIRT MEM : 0.315315 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.036767 s ] [ CPU TIME: 0.120070 s ] <<<<< ..
|
|
|
|
mo_num,n_points_final_grid 46 44092
|
|
* Number of virtual MOs 36
|
|
* Number of deleted MOs 0
|
|
Active MOs:
|
|
3 4 5 6 7 8 9 10
|
|
0 0 1 2 3 4 5 6
|
|
Virtual MOs:
|
|
11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46
|
|
Core, Inactive and Active MOs:
|
|
1 2 3 4 5 6 7 8 9 10
|
|
provided the core_inact_act_on_top_of_r
|
|
Time to provide : 0.70096241300052498
|
|
MO map initialized: 584821
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.200268 GB ] [ VIRT MEM : 0.485504 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.265357 s ] [ CPU TIME: 3.473769 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.200268 GB ] [ VIRT MEM : 0.485504 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.265604 s ] [ CPU TIME: 3.474068 s ] <<<<< ..
|
|
|
|
AO map initialized : 813450
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.200573 GB ] [ VIRT MEM : 0.485504 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.265888 s ] [ CPU TIME: 3.474393 s ] <<<<< ..
|
|
|
|
Providing the AO integrals
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 0.44347000122070312 MB
|
|
Number of AO integrals : 38257
|
|
cpu time : 1.0639589999999997 s
|
|
wall time : 0.41615004599952954 s ( x 2.5566715905185853 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.203552 GB ] [ VIRT MEM : 0.697113 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 1.682451 s ] [ CPU TIME: 4.539011 s ] <<<<< ..
|
|
|
|
Buffers : 3.63958740 MB / core
|
|
Molecular integrals provided:
|
|
Size of MO map 9.6878700256347656 MB
|
|
Number of MO integrals: 473042
|
|
cpu time : 2.2190269999999996 s
|
|
wall time : 0.80212339799982146 s ( x 2.7664409310754126 )
|
|
Providing core_inact_act_V_kl_contracted_transposed .....
|
|
Time to provide core_inact_act_V_kl_contracted_transposed = 1.7762000410002656
|
|
Providing core_inact_act_rho2_kl_contracted_transposed .....
|
|
Time to provide core_inact_act_rho2_kl_contracted_transposed = 0.22741315399980522
|
|
Providing core_inact_act_f_psi_ab .....
|
|
Time to provide core_inact_act_f_psi_ab = 4.9875350014190190E-003
|
|
providing the cas_full_mu_of_r_psi_coal_vector ...
|
|
Time to provide cas_full_mu_of_r_psi_coal_vector = 1.9037699894397520E-004
|
|
Time to provide mu_of_r = 4.6907960499993351
|
|
Providing Energy_c_md_n_and_PBE_mu_of_r ...
|
|
.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.352638 GB ] [ VIRT MEM : 0.860363 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4.710455 s ] [ CPU TIME: 14.149410 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: normalize_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.352638 GB ] [ VIRT MEM : 0.860363 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 4.710757 s ] [ CPU TIME: 14.150161 s ] <<<<< ..
|
|
|
|
Time for the Energy_c_md_n_and_PBE_mu_of_r : 0.37609190000148374
|
|
Providing Energy_c_md_LDA_mu_of_r ...
|
|
Time for Energy_c_md_LDA_mu_of_r : 5.3449625997018302E-002
|
|
Providing Energy_c_md_LDA_mu_of_r ...
|
|
Time for Energy_c_md_n_and_LDA_mu_of_r : 5.2238627999031451E-002
|
|
Providing Energy_c_md_n_and_on_top_PBE_mu_of_r ...
|
|
Time for the Energy_c_md_n_and_on_top_PBE_mu_of_r : 0.12120974099889281
|
|
.. >>>>> [ IO READ: ontop_approx ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.361450 GB ] [ VIRT MEM : 0.864967 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 5.529283 s ] [ CPU TIME: 15.013616 s ] <<<<< ..
|
|
|
|
Inactive MOs:
|
|
|
|
providing the core_inact_act_on_top_of_r_new
|
|
|
|
|
|
|
|
providint all_states_act_two_rdm_alpha_beta_mo
|
|
ispin = 3
|
|
USING THE VALENCE ONLY TWO BODY DENSITY
|
|
provided the core_inact_act_on_top_of_r_new
|
|
Time to provide : 9.8473186000774149E-002
|
|
Providing Energy_c_md_mu_of_r_PBE_on_top ...
|
|
Time for the Energy_c_md_on_top_PBE_mu_of_r: 0.95842244199957349
|
|
Providing Energy_c_md_PBE_mu_of_r ...
|
|
Time for the Energy_c_md_PBE_mu_of_r: 0.12124202900304226
|
|
|
|
Corrections using Multi determinant mu
|
|
|
|
Functionals with UEG ontop pair density at large mu
|
|
|
|
ECMD LDA regular spin dens = -0.0678669003007728
|
|
ECMD LDA effective spin dens = -0.0530814198896590
|
|
ECMD PBE regular spin dens = -0.0691133629633015
|
|
ECMD PBE effective spin dens = -0.0461481000697329
|
|
|
|
Functionals with extrapolated exact ontop based on current wave function
|
|
|
|
ECMD PBE/ontop regular spin dens = -0.0509457188492165
|
|
ECMD PBE/ontop effective spin dens = -0.0494784933936403
|
|
|
|
mu_average for basis set = 0.9116337460
|
|
Wall time: 0:00:08
|
|
|