264 lines
11 KiB
Plaintext
264 lines
11 KiB
Plaintext
Date: 07/08/2020 19:01:47
|
|
===============
|
|
Quantum Package
|
|
===============
|
|
|
|
Git Commit: Cleaning dft with minor bugs corrections for md_sr_pbe
|
|
Git Date : Fri Aug 7 16:56:49 2020 +0200
|
|
Git SHA1 : 68c93406902aab10748e7d365afd5f8b81b74c95
|
|
EZFIO Dir : H2O_0.5
|
|
|
|
|
|
Task server running : tcp://130.120.229.139:41279
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.014481 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000235 s ] [ CPU TIME: 0.006819 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: no_core_density ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.014481 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.000455 s ] [ CPU TIME: 0.006978 s ] <<<<< ..
|
|
|
|
* mo_num 23
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.001679 s ] [ CPU TIME: 0.010546 s ] <<<<< ..
|
|
|
|
* Number of inactive MOs 0
|
|
Inactive MOs:
|
|
|
|
* mo_label Natural
|
|
* Number of determinants 200
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.002287 s ] [ CPU TIME: 0.014938 s ] <<<<< ..
|
|
|
|
* N_int 1
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.002615 s ] [ CPU TIME: 0.017301 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.002882 s ] [ CPU TIME: 0.019210 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.003297 s ] [ CPU TIME: 0.022205 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
* Dimension of the psi arrays 100000
|
|
Read psi_det
|
|
* Number of unique beta determinants 53
|
|
* Number of unique alpha determinants 53
|
|
Read psi_coef 200 1
|
|
* Number of active MOs 23
|
|
Active MOs:
|
|
1 2 3 4 5 6
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23
|
|
.. >>>>> [ IO READ: io_two_body_rdm_ab ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.009004 s ] [ CPU TIME: 0.065792 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.009434 s ] [ CPU TIME: 0.068957 s ] <<<<< ..
|
|
|
|
MO map initialized: 38226
|
|
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.009795 s ] [ CPU TIME: 0.071646 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.010240 s ] [ CPU TIME: 0.074950 s ] <<<<< ..
|
|
|
|
AO map initialized : 45150
|
|
Providing the AO integrals
|
|
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.010791 s ] [ CPU TIME: 0.079044 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.011150 s ] [ CPU TIME: 0.081682 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.011575 s ] [ CPU TIME: 0.084825 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.012264 s ] [ CPU TIME: 0.089821 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_power ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.012827 s ] [ CPU TIME: 0.093880 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.013470 s ] [ CPU TIME: 0.098555 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.014602 s ] [ CPU TIME: 0.107034 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.015050 s ] [ CPU TIME: 0.110297 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.020627 s ] [ CPU TIME: 0.147570 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.028456 s ] [ CPU TIME: 0.202213 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.028775 s ] [ CPU TIME: 0.204379 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.051982 s ] [ CPU TIME: 0.350097 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 0.022472 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.064330 s ] [ CPU TIME: 0.436761 s ] <<<<< ..
|
|
|
|
|
|
Nuclear Coordinates (Angstroms)
|
|
===============================
|
|
|
|
================ ============ ============ ============ ============
|
|
Atom Charge X Y Z
|
|
================ ============ ============ ============ ============
|
|
H 1.000000 0.000000 0.757200 -0.469200
|
|
H 1.000000 0.000000 -0.757200 -0.469200
|
|
O 6.000000 0.000000 0.000000 0.117300
|
|
================ ============ ============ ============ ============
|
|
|
|
Minimal interatomic distance found: 0.9578 Angstrom
|
|
Sorting the map
|
|
AO integrals provided:
|
|
Size of AO map : 0.250909805297852 MB
|
|
Number of AO integrals : 21772
|
|
cpu time : 19.7325610000000 s
|
|
wall time : 2.48228502273560 s ( x 7.94935344622665 )
|
|
|
|
AO -> MO integrals transformation
|
|
---------------------------------
|
|
|
|
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.024361 GB ] [ VIRT MEM : 0.847561 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.492962 s ] [ CPU TIME: 19.810740 s ] <<<<< ..
|
|
|
|
Buffers : 0.4180222 MB / core
|
|
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.026539 GB ] [ VIRT MEM : 0.855381 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.493227 s ] [ CPU TIME: 19.812442 s ] <<<<< ..
|
|
|
|
Molecular integrals provided:
|
|
Size of MO map 0.482318878173828 MB
|
|
Number of MO integrals: 24025
|
|
cpu time : 0.585359999999998 s
|
|
wall time : 7.425689697265625E-002 s ( x 7.88290413233327 )
|
|
|
|
Providing act_2_rdm_ab_mo
|
|
Wall time to provide act_2_rdm_ab_mo 1.043796539306641E-003
|
|
* Number of core MOs 0
|
|
Core MOs:
|
|
|
|
Core, Inactive and Active MOs:
|
|
1 2 3 4 5 6
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23
|
|
MO ERF map initialized
|
|
.. >>>>> [ IO READ: disk_access_mo_ijkl_r3 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.100887 GB ] [ VIRT MEM : 1.056610 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.569942 s ] [ CPU TIME: 20.417199 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.100887 GB ] [ VIRT MEM : 1.056610 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 2.570238 s ] [ CPU TIME: 20.419382 s ] <<<<< ..
|
|
|
|
AO map initialized : 45150
|
|
Providing the AO ijkl_r3 integrals
|
|
Sorting the map
|
|
AO ijkl_r3 integrals provided:
|
|
Size of AO ijkl_r3 map : 0.250909805297852 MB
|
|
Number of AO ERF integrals : 21468
|
|
cpu time : 46.9648670000000 s
|
|
wall time : 5.88303804397583 s ( x 7.98309761877055 )
|
|
i
|
|
|+++++++++++++++++++++++-----------------------------------------|
|
|
j
|
|
|+++++++++++++++++++++++-----------------------------------------|
|
|
k
|
|
|+++++++++++++++++++++++-----------------------------------------|
|
|
l
|
|
|+++++++++++++++++++++++-----------------------------------------|
|
|
Providing the ijkl_r3 molecular integrals
|
|
Buffers : 0.4180222 MB / core
|
|
Molecular ijkl_r3 integrals provided:
|
|
Size of MO ijkl_r3 map 0.410640716552734 MB
|
|
Number of MO ijkl_r3 integrals: 21178
|
|
cpu time : 0.541386000000003 s
|
|
wall time : 6.769180297851562E-002 s ( x 7.99780735891805 )
|
|
Time to provide integral_on_top = 6.01679491996765
|
|
norm_u = 1.80993356296983
|
|
nucl_dist 1.80993356296983
|
|
dx = 1.809933562969833E-003
|
|
.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.148483 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.591036 s ] [ CPU TIME: 68.483267 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.148483 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.592223 s ] [ CPU TIME: 68.492289 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.148483 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 8.639920 s ] [ CPU TIME: 68.826875 s ] <<<<< ..
|
|
|
|
r =
|
|
0.000000000000000E+000 -1.43090062152067 -0.886659497645941
|
|
r(1)
|
|
0.000000000000000E+000 -1.43090062152066 -0.886659497645927
|
|
integral_on_top(istate) = 1.42358675612340
|
|
Wall time: 0:00:10
|
|
|