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plots ont-top and pouet

This commit is contained in:
Anthony Scemama 2020-08-07 18:08:36 +02:00
parent 2cde2c7046
commit 5f3341d86d
18 changed files with 10124 additions and 0 deletions
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Date: 07/08/2020 19:05:33
===============
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
Task server running : tcp://130.120.229.139:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.014484 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000318 s ] [ CPU TIME: 0.008578 s ] <<<<< ..
.. >>>>> [ IO READ: no_core_density ] <<<<< ..
.. >>>>> [ RES MEM : 0.014484 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000480 s ] [ CPU TIME: 0.008679 s ] <<<<< ..
* mo_num 23
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001765 s ] [ CPU TIME: 0.012214 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: 0.002451 s ] [ CPU TIME: 0.017302 s ] <<<<< ..
* N_int 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002953 s ] [ CPU TIME: 0.021041 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003246 s ] [ CPU TIME: 0.023221 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003686 s ] [ CPU TIME: 0.026462 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 : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009261 s ] [ CPU TIME: 0.069310 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009627 s ] [ CPU TIME: 0.072025 s ] <<<<< ..
MO map initialized: 38226
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009996 s ] [ CPU TIME: 0.074766 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010334 s ] [ CPU TIME: 0.077291 s ] <<<<< ..
AO map initialized : 45150
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010940 s ] [ CPU TIME: 0.081226 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011139 s ] [ CPU TIME: 0.082350 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011353 s ] [ CPU TIME: 0.083546 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011787 s ] [ CPU TIME: 0.085985 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012130 s ] [ CPU TIME: 0.087926 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012615 s ] [ CPU TIME: 0.090664 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020279 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013225 s ] [ CPU TIME: 0.094255 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020279 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013579 s ] [ CPU TIME: 0.096275 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017131 s ] [ CPU TIME: 0.114058 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024982 s ] [ CPU TIME: 0.165216 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.025706 s ] [ CPU TIME: 0.170853 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088595 s ] [ CPU TIME: 0.611386 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022507 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113946 s ] [ CPU TIME: 0.789447 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 : 20.0492290000000 s
wall time : 2.52788400650024 s ( x 7.93122981451881 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.024662 GB ] [ VIRT MEM : 0.847591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.538704 s ] [ CPU TIME: 20.130136 s ] <<<<< ..
Buffers : 0.4180222 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.045544 GB ] [ VIRT MEM : 0.894512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.540211 s ] [ CPU TIME: 20.140647 s ] <<<<< ..
Molecular integrals provided:
Size of MO map 0.492790222167969 MB
Number of MO integrals: 24276
cpu time : 0.602163000000001 s
wall time : 7.623600959777832E-002 s ( x 7.89866892531517 )
Providing act_2_rdm_ab_mo
Wall time to provide act_2_rdm_ab_mo 1.060962677001953E-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 : 0.115932 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.617355 s ] [ CPU TIME: 20.751137 s ] <<<<< ..
.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
.. >>>>> [ RES MEM : 0.115932 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.617561 s ] [ CPU TIME: 20.752662 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 : 47.1703770000000 s
wall time : 5.90286684036255 s ( x 7.99109623775671 )
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 0.393589019775391 MB
Number of MO ijkl_r3 integrals: 20036
cpu time : 0.527980999999997 s
wall time : 6.601309776306152E-002 s ( x 7.99812488568648 )
Time to provide integral_on_top = 6.02696895599365
norm_u = 1.80993356296983
nucl_dist 1.80993356296983
dx = 1.809933562969833E-003
.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
.. >>>>> [ RES MEM : 0.164330 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.654209 s ] [ CPU TIME: 68.992335 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.164330 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.655480 s ] [ CPU TIME: 69.002204 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.164330 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.685443 s ] [ CPU TIME: 69.230737 s ] <<<<< ..
r =
0.000000000000000E+000 -1.43090062152067 -0.886659497645941
r(1)
0.000000000000000E+000 -1.43090062152066 -0.886659497645927
integral_on_top(istate) = 1.40440760170039
Wall time: 0:00:10

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Date: 07/08/2020 19:01:36
===============
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_0.25
Task server running : tcp://130.120.229.139:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.014572 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000254 s ] [ CPU TIME: 0.007682 s ] <<<<< ..
.. >>>>> [ IO READ: no_core_density ] <<<<< ..
.. >>>>> [ RES MEM : 0.014572 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000470 s ] [ CPU TIME: 0.007837 s ] <<<<< ..
* mo_num 23
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002264 s ] [ CPU TIME: 0.012885 s ] <<<<< ..
* Number of inactive MOs 0
Inactive MOs:
* mo_label Natural
* Number of determinants 200
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003358 s ] [ CPU TIME: 0.020961 s ] <<<<< ..
* N_int 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004101 s ] [ CPU TIME: 0.026448 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004697 s ] [ CPU TIME: 0.030851 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017315 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005374 s ] [ CPU TIME: 0.035846 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 : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011444 s ] [ CPU TIME: 0.082390 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011811 s ] [ CPU TIME: 0.085098 s ] <<<<< ..
MO map initialized: 38226
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012234 s ] [ CPU TIME: 0.088236 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012667 s ] [ CPU TIME: 0.091422 s ] <<<<< ..
AO map initialized : 45150
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013313 s ] [ CPU TIME: 0.096046 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013739 s ] [ CPU TIME: 0.099171 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014084 s ] [ CPU TIME: 0.101710 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014785 s ] [ CPU TIME: 0.106852 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.021275 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015299 s ] [ CPU TIME: 0.110495 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.021816 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015911 s ] [ CPU TIME: 0.114840 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.021816 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016730 s ] [ CPU TIME: 0.121132 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.021816 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017123 s ] [ CPU TIME: 0.123708 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.023769 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020649 s ] [ CPU TIME: 0.143953 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.023769 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028555 s ] [ CPU TIME: 0.204375 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.023769 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029462 s ] [ CPU TIME: 0.211335 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.023769 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055690 s ] [ CPU TIME: 0.395465 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.024044 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.069358 s ] [ CPU TIME: 0.491704 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 : 19.7306710000000 s
wall time : 2.48014116287231 s ( x 7.95546289677698 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.026329 GB ] [ VIRT MEM : 0.847591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.493235 s ] [ CPU TIME: 19.825292 s ] <<<<< ..
Buffers : 0.4180222 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.045132 GB ] [ VIRT MEM : 0.894512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.494553 s ] [ CPU TIME: 19.834604 s ] <<<<< ..
Molecular integrals provided:
Size of MO map 0.490940093994141 MB
Number of MO integrals: 24449
cpu time : 0.507176999999999 s
wall time : 6.416106224060059E-002 s ( x 7.90474755698576 )
Providing act_2_rdm_ab_mo
Wall time to provide act_2_rdm_ab_mo 1.062870025634766E-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 : 0.113796 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.560258 s ] [ CPU TIME: 20.354651 s ] <<<<< ..
.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
.. >>>>> [ RES MEM : 0.113796 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.560549 s ] [ CPU TIME: 20.356821 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 : 47.1348820000000 s
wall time : 5.90017700195312 s ( x 7.98872338650129 )
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 0.417850494384766 MB
Number of MO ijkl_r3 integrals: 19896
cpu time : 0.543374000000000 s
wall time : 6.794691085815430E-002 s ( x 7.99703758621706 )
Time to provide integral_on_top = 6.02799201011658
norm_u = 1.80993356296983
nucl_dist 1.80993356296983
dx = 1.809933562969833E-003
.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
.. >>>>> [ RES MEM : 0.165405 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.589120 s ] [ CPU TIME: 68.515965 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.165405 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.589930 s ] [ CPU TIME: 68.521953 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.165405 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.773852 s ] [ CPU TIME: 69.780579 s ] <<<<< ..
r =
0.000000000000000E+000 -1.43090062152067 -0.886659497645941
r(1)
0.000000000000000E+000 -1.43090062152066 -0.886659497645927
integral_on_top(istate) = 1.43864445749448
Wall time: 0:00:11

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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

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Date: 07/08/2020 19:01:57
===============
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_1.0
Task server running : tcp://130.120.229.139:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.014446 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000211 s ] [ CPU TIME: 0.005098 s ] <<<<< ..
.. >>>>> [ IO READ: no_core_density ] <<<<< ..
.. >>>>> [ RES MEM : 0.014446 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000372 s ] [ CPU TIME: 0.005199 s ] <<<<< ..
* mo_num 23
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001752 s ] [ CPU TIME: 0.008500 s ] <<<<< ..
* Number of inactive MOs 0
Inactive MOs:
* mo_label Natural
* Number of determinants 200
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002326 s ] [ CPU TIME: 0.012790 s ] <<<<< ..
* N_int 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002792 s ] [ CPU TIME: 0.016232 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003153 s ] [ CPU TIME: 0.018900 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017181 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003489 s ] [ CPU TIME: 0.021400 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 : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009184 s ] [ CPU TIME: 0.064730 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009547 s ] [ CPU TIME: 0.067415 s ] <<<<< ..
MO map initialized: 38226
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009982 s ] [ CPU TIME: 0.070621 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010379 s ] [ CPU TIME: 0.073571 s ] <<<<< ..
AO map initialized : 45150
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010997 s ] [ CPU TIME: 0.078135 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011415 s ] [ CPU TIME: 0.081202 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011757 s ] [ CPU TIME: 0.083721 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012448 s ] [ CPU TIME: 0.088746 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013031 s ] [ CPU TIME: 0.093005 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013735 s ] [ CPU TIME: 0.097989 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014514 s ] [ CPU TIME: 0.103997 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.021259 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015038 s ] [ CPU TIME: 0.107753 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.019251 s ] [ CPU TIME: 0.134335 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027308 s ] [ CPU TIME: 0.189400 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027743 s ] [ CPU TIME: 0.192265 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054483 s ] [ CPU TIME: 0.374535 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022388 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066595 s ] [ CPU TIME: 0.459571 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 : 19.7244840000000 s
wall time : 2.47970795631409 s ( x 7.95435766932775 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.024647 GB ] [ VIRT MEM : 0.847561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.490530 s ] [ CPU TIME: 19.801355 s ] <<<<< ..
Buffers : 0.4180222 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.025105 GB ] [ VIRT MEM : 0.859291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.490897 s ] [ CPU TIME: 19.803675 s ] <<<<< ..
Molecular integrals provided:
Size of MO map 0.486152648925781 MB
Number of MO integrals: 24655
cpu time : 0.455178000000000 s
wall time : 5.703997611999512E-002 s ( x 7.97998230298065 )
Providing act_2_rdm_ab_mo
Wall time to provide act_2_rdm_ab_mo 1.056909561157227E-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 : 0.104504 GB ] [ VIRT MEM : 1.055630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.550308 s ] [ CPU TIME: 20.277892 s ] <<<<< ..
.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
.. >>>>> [ RES MEM : 0.104504 GB ] [ VIRT MEM : 1.055630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.550554 s ] [ CPU TIME: 20.279767 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 : 47.1299290000000 s
wall time : 5.92568111419678 s ( x 7.95350409374643 )
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 0.400226593017578 MB
Number of MO ijkl_r3 integrals: 19579
cpu time : 0.559598999999992 s
wall time : 6.997013092041016E-002 s ( x 7.99768404944856 )
Time to provide integral_on_top = 6.06712818145752
norm_u = 1.80993356296983
nucl_dist 1.80993356296983
dx = 1.809933562969833E-003
.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
.. >>>>> [ RES MEM : 0.154106 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.618318 s ] [ CPU TIME: 68.541982 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.154106 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.619149 s ] [ CPU TIME: 68.548003 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.154106 GB ] [ VIRT MEM : 1.197357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.647597 s ] [ CPU TIME: 68.747417 s ] <<<<< ..
r =
0.000000000000000E+000 -1.43090062152067 -0.886659497645941
r(1)
0.000000000000000E+000 -1.43090062152066 -0.886659497645927
integral_on_top(istate) = 1.37885266420309
Wall time: 0:00:10

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Date: 07/08/2020 19:01:27
===============
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_1.e-6
Task server running : tcp://130.120.229.139:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.014343 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000211 s ] [ CPU TIME: 0.008886 s ] <<<<< ..
.. >>>>> [ IO READ: no_core_density ] <<<<< ..
.. >>>>> [ RES MEM : 0.014343 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000372 s ] [ CPU TIME: 0.008987 s ] <<<<< ..
* mo_num 23
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001565 s ] [ CPU TIME: 0.013131 s ] <<<<< ..
* Number of inactive MOs 0
Inactive MOs:
* mo_label Natural
* Number of determinants 200
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002255 s ] [ CPU TIME: 0.018252 s ] <<<<< ..
* N_int 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002680 s ] [ CPU TIME: 0.021403 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003041 s ] [ CPU TIME: 0.024086 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017139 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003458 s ] [ CPU TIME: 0.027175 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 : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008398 s ] [ CPU TIME: 0.064536 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008737 s ] [ CPU TIME: 0.067057 s ] <<<<< ..
MO map initialized: 38226
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009161 s ] [ CPU TIME: 0.070213 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009586 s ] [ CPU TIME: 0.073326 s ] <<<<< ..
AO map initialized : 45150
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010199 s ] [ CPU TIME: 0.077809 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010616 s ] [ CPU TIME: 0.080894 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010955 s ] [ CPU TIME: 0.083392 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011653 s ] [ CPU TIME: 0.088471 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012238 s ] [ CPU TIME: 0.092503 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.021835 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012794 s ] [ CPU TIME: 0.096625 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013658 s ] [ CPU TIME: 0.103217 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.636509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014201 s ] [ CPU TIME: 0.107146 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017707 s ] [ CPU TIME: 0.129676 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022271 s ] [ CPU TIME: 0.159265 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022550 s ] [ CPU TIME: 0.161146 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054465 s ] [ CPU TIME: 0.369615 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 0.785091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068127 s ] [ CPU TIME: 0.465507 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 : 19.7099840000000 s
wall time : 2.47966098785400 s ( x 7.94866076312222 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.025227 GB ] [ VIRT MEM : 0.847591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.489676 s ] [ CPU TIME: 19.786514 s ] <<<<< ..
Buffers : 0.4180222 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.025669 GB ] [ VIRT MEM : 0.867142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.490034 s ] [ CPU TIME: 19.789030 s ] <<<<< ..
Molecular integrals provided:
Size of MO map 0.493133544921875 MB
Number of MO integrals: 24924
cpu time : 0.462723999999998 s
wall time : 5.796003341674805E-002 s ( x 7.98350126323926 )
Providing act_2_rdm_ab_mo
Wall time to provide act_2_rdm_ab_mo 1.155853271484375E-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 : 0.099014 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.550625 s ] [ CPU TIME: 20.272344 s ] <<<<< ..
.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
.. >>>>> [ RES MEM : 0.099014 GB ] [ VIRT MEM : 1.056641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.550959 s ] [ CPU TIME: 20.274819 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 : 46.9551120000000 s
wall time : 5.88425612449646 s ( x 7.97978725034137 )
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 0.395725250244141 MB
Number of MO ijkl_r3 integrals: 20553
cpu time : 0.522645999999995 s
wall time : 6.534218788146973E-002 s ( x 7.99859963287533 )
Time to provide integral_on_top = 6.00721597671509
norm_u = 1.80993356296983
nucl_dist 1.80993356296983
dx = 1.809933562969833E-003
.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
.. >>>>> [ RES MEM : 0.151737 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.558807 s ] [ CPU TIME: 68.214976 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.151737 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.559992 s ] [ CPU TIME: 68.223966 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.151737 GB ] [ VIRT MEM : 1.197269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.602151 s ] [ CPU TIME: 68.519765 s ] <<<<< ..
r =
0.000000000000000E+000 -1.43090062152067 -0.886659497645941
r(1)
0.000000000000000E+000 -1.43090062152066 -0.886659497645927
integral_on_top(istate) = 1.44317296222796
Wall time: 0:00:09

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Date: 07/08/2020 19:02:27
===============
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_1e6
Task server running : tcp://130.120.229.139:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.014400 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000306 s ] [ CPU TIME: 0.008775 s ] <<<<< ..
.. >>>>> [ IO READ: no_core_density ] <<<<< ..
.. >>>>> [ RES MEM : 0.014400 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000600 s ] [ CPU TIME: 0.009008 s ] <<<<< ..
* mo_num 23
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.015186 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002926 s ] [ CPU TIME: 0.015772 s ] <<<<< ..
* Number of inactive MOs 0
Inactive MOs:
* mo_label Natural
* Number of determinants 200
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.015186 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004761 s ] [ CPU TIME: 0.029147 s ] <<<<< ..
* N_int 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015186 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005205 s ] [ CPU TIME: 0.032453 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015186 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005527 s ] [ CPU TIME: 0.034829 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015186 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005966 s ] [ CPU TIME: 0.038104 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 : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011722 s ] [ CPU TIME: 0.082237 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012092 s ] [ CPU TIME: 0.084970 s ] <<<<< ..
MO map initialized: 38226
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012490 s ] [ CPU TIME: 0.087929 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012825 s ] [ CPU TIME: 0.090419 s ] <<<<< ..
AO map initialized : 45150
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013472 s ] [ CPU TIME: 0.095120 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013790 s ] [ CPU TIME: 0.097490 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014186 s ] [ CPU TIME: 0.100400 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014824 s ] [ CPU TIME: 0.105058 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015388 s ] [ CPU TIME: 0.109151 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015998 s ] [ CPU TIME: 0.113598 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016830 s ] [ CPU TIME: 0.119999 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017371 s ] [ CPU TIME: 0.123921 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027258 s ] [ CPU TIME: 0.191347 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035085 s ] [ CPU TIME: 0.246063 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035718 s ] [ CPU TIME: 0.250426 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022671 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059216 s ] [ CPU TIME: 0.410449 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022671 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071581 s ] [ CPU TIME: 0.497252 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 : 19.7407760000000 s
wall time : 2.48175001144409 s ( x 7.95437731800922 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.022800 GB ] [ VIRT MEM : 0.847561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.495012 s ] [ CPU TIME: 19.834452 s ] <<<<< ..
Buffers : 0.4180222 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.041496 GB ] [ VIRT MEM : 0.894482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.496304 s ] [ CPU TIME: 19.843582 s ] <<<<< ..
Molecular integrals provided:
Size of MO map 0.502441406250000 MB
Number of MO integrals: 24098
cpu time : 0.475857000000001 s
wall time : 5.966687202453613E-002 s ( x 7.97522953447803 )
Providing act_2_rdm_ab_mo
Wall time to provide act_2_rdm_ab_mo 1.052141189575195E-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 : 0.097866 GB ] [ VIRT MEM : 1.056618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.557067 s ] [ CPU TIME: 20.328962 s ] <<<<< ..
.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
.. >>>>> [ RES MEM : 0.097866 GB ] [ VIRT MEM : 1.056618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.557269 s ] [ CPU TIME: 20.330453 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 : 46.9447980000000 s
wall time : 5.87915086746216 s ( x 7.98496229443838 )
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 0.400035858154297 MB
Number of MO ijkl_r3 integrals: 20092
cpu time : 0.679355000000001 s
wall time : 8.494400978088379E-002 s ( x 7.99767990412064 )
Time to provide integral_on_top = 6.01709294319153
norm_u = 1.80993356296983
nucl_dist 1.80993356296983
dx = 1.809933562969833E-003
.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
.. >>>>> [ RES MEM : 0.148327 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.584184 s ] [ CPU TIME: 68.456318 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.148327 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.585237 s ] [ CPU TIME: 68.464419 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.148327 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.632626 s ] [ CPU TIME: 68.831897 s ] <<<<< ..
r =
0.000000000000000E+000 -1.43090062152067 -0.886659497645941
r(1)
0.000000000000000E+000 -1.43090062152066 -0.886659497645927
integral_on_top(istate) = 1.27751351172492
Wall time: 0:00:10

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Date: 07/08/2020 19:02:07
===============
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_2.0
Task server running : tcp://130.120.229.139:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.014439 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000223 s ] [ CPU TIME: 0.006944 s ] <<<<< ..
.. >>>>> [ IO READ: no_core_density ] <<<<< ..
.. >>>>> [ RES MEM : 0.014439 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000404 s ] [ CPU TIME: 0.007064 s ] <<<<< ..
* mo_num 23
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001513 s ] [ CPU TIME: 0.009808 s ] <<<<< ..
* Number of inactive MOs 0
Inactive MOs:
* mo_label Natural
* Number of determinants 200
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001864 s ] [ CPU TIME: 0.012172 s ] <<<<< ..
* N_int 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002142 s ] [ CPU TIME: 0.014010 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002395 s ] [ CPU TIME: 0.015668 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017200 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002655 s ] [ CPU TIME: 0.017388 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 : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008984 s ] [ CPU TIME: 0.065144 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009518 s ] [ CPU TIME: 0.069101 s ] <<<<< ..
MO map initialized: 38226
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010049 s ] [ CPU TIME: 0.073033 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010429 s ] [ CPU TIME: 0.075842 s ] <<<<< ..
AO map initialized : 45150
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011123 s ] [ CPU TIME: 0.080901 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011533 s ] [ CPU TIME: 0.083895 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011874 s ] [ CPU TIME: 0.086421 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012582 s ] [ CPU TIME: 0.091573 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013161 s ] [ CPU TIME: 0.095752 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013762 s ] [ CPU TIME: 0.100139 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014634 s ] [ CPU TIME: 0.106822 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.021770 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015078 s ] [ CPU TIME: 0.110098 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022640 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021442 s ] [ CPU TIME: 0.152160 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022640 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028671 s ] [ CPU TIME: 0.208605 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022640 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029041 s ] [ CPU TIME: 0.211396 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022640 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060656 s ] [ CPU TIME: 0.432842 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022640 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074069 s ] [ CPU TIME: 0.526993 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 : 19.8889210000000 s
wall time : 2.50014615058899 s ( x 7.95510334278439 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.024551 GB ] [ VIRT MEM : 0.847561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.511085 s ] [ CPU TIME: 19.968545 s ] <<<<< ..
Buffers : 0.4180222 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.053387 GB ] [ VIRT MEM : 0.894482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.512996 s ] [ CPU TIME: 19.983104 s ] <<<<< ..
Molecular integrals provided:
Size of MO map 0.483062744140625 MB
Number of MO integrals: 24671
cpu time : 0.673497000000001 s
wall time : 8.431410789489746E-002 s ( x 7.98795144508384 )
Providing act_2_rdm_ab_mo
Wall time to provide act_2_rdm_ab_mo 1.209020614624023E-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 : 0.107151 GB ] [ VIRT MEM : 1.056610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.597837 s ] [ CPU TIME: 20.661051 s ] <<<<< ..
.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
.. >>>>> [ RES MEM : 0.107151 GB ] [ VIRT MEM : 1.056610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.598040 s ] [ CPU TIME: 20.662591 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 : 47.1630800000000 s
wall time : 5.90340304374695 s ( x 7.98913434344559 )
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 0.392711639404297 MB
Number of MO ijkl_r3 integrals: 20822
cpu time : 0.523030999999989 s
wall time : 6.538987159729004E-002 s ( x 7.99865464213062 )
Time to provide integral_on_top = 6.03667521476746
norm_u = 1.80993356296983
nucl_dist 1.80993356296983
dx = 1.809933562969833E-003
.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
.. >>>>> [ RES MEM : 0.158646 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.637982 s ] [ CPU TIME: 68.916963 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.158646 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.639912 s ] [ CPU TIME: 68.932085 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.158646 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.682910 s ] [ CPU TIME: 69.245185 s ] <<<<< ..
r =
0.000000000000000E+000 -1.43090062152067 -0.886659497645941
r(1)
0.000000000000000E+000 -1.43090062152066 -0.886659497645927
integral_on_top(istate) = 1.32536348046274
Wall time: 0:00:10

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Data/H2O_5.0.data Normal file
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Date: 07/08/2020 19:02:17
===============
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_5.0
Task server running : tcp://130.120.229.139:41279
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.014553 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000215 s ] [ CPU TIME: 0.009095 s ] <<<<< ..
.. >>>>> [ IO READ: no_core_density ] <<<<< ..
.. >>>>> [ RES MEM : 0.014553 GB ] [ VIRT MEM : 0.137878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000392 s ] [ CPU TIME: 0.009212 s ] <<<<< ..
* mo_num 23
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001567 s ] [ CPU TIME: 0.012582 s ] <<<<< ..
* Number of inactive MOs 0
Inactive MOs:
* mo_label Natural
* Number of determinants 200
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002099 s ] [ CPU TIME: 0.016514 s ] <<<<< ..
* N_int 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002493 s ] [ CPU TIME: 0.019410 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002806 s ] [ CPU TIME: 0.021724 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017307 GB ] [ VIRT MEM : 0.630119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003138 s ] [ CPU TIME: 0.024207 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 : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008738 s ] [ CPU TIME: 0.066547 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009058 s ] [ CPU TIME: 0.068934 s ] <<<<< ..
MO map initialized: 38226
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009389 s ] [ CPU TIME: 0.071326 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009723 s ] [ CPU TIME: 0.073810 s ] <<<<< ..
AO map initialized : 45150
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010276 s ] [ CPU TIME: 0.077809 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010594 s ] [ CPU TIME: 0.080026 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010877 s ] [ CPU TIME: 0.082124 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011413 s ] [ CPU TIME: 0.085958 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011875 s ] [ CPU TIME: 0.089291 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012421 s ] [ CPU TIME: 0.093267 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013117 s ] [ CPU TIME: 0.098590 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 0.636608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013526 s ] [ CPU TIME: 0.101607 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022900 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016921 s ] [ CPU TIME: 0.122877 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022900 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024792 s ] [ CPU TIME: 0.177821 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022900 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.025126 s ] [ CPU TIME: 0.180067 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022900 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096893 s ] [ CPU TIME: 0.673500 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.023178 GB ] [ VIRT MEM : 0.785061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110569 s ] [ CPU TIME: 0.769454 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 : 20.0078520000000 s
wall time : 2.52341008186340 s ( x 7.92889437345248 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.025574 GB ] [ VIRT MEM : 0.847561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.533558 s ] [ CPU TIME: 20.084804 s ] <<<<< ..
Buffers : 0.4180222 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.029922 GB ] [ VIRT MEM : 0.859291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.534035 s ] [ CPU TIME: 20.087948 s ] <<<<< ..
Molecular integrals provided:
Size of MO map 0.487220764160156 MB
Number of MO integrals: 25178
cpu time : 0.480014999999998 s
wall time : 6.017494201660156E-002 s ( x 7.97699148372370 )
Providing act_2_rdm_ab_mo
Wall time to provide act_2_rdm_ab_mo 1.040935516357422E-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 : 0.105541 GB ] [ VIRT MEM : 1.057598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.596092 s ] [ CPU TIME: 20.583204 s ] <<<<< ..
.. >>>>> [ IO READ: disk_access_ao_ijkl_r3 ] <<<<< ..
.. >>>>> [ RES MEM : 0.105541 GB ] [ VIRT MEM : 1.057598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.596293 s ] [ CPU TIME: 20.584726 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 : 47.0227130000000 s
wall time : 5.89481592178345 s ( x 7.97696037059178 )
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 0.389698028564453 MB
Number of MO ijkl_r3 integrals: 20167
cpu time : 0.689420999999996 s
wall time : 8.619499206542969E-002 s ( x 7.99838811373941 )
Time to provide integral_on_top = 6.03826594352722
norm_u = 1.80993356296983
nucl_dist 1.80993356296983
dx = 1.809933562969833E-003
.. >>>>> [ IO READ: density_for_dft ] <<<<< ..
.. >>>>> [ RES MEM : 0.160576 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.645215 s ] [ CPU TIME: 68.839217 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_alpha_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.160576 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.647128 s ] [ CPU TIME: 68.854105 s ] <<<<< ..
.. >>>>> [ IO READ: data_one_e_dm_beta_mo ] <<<<< ..
.. >>>>> [ RES MEM : 0.160576 GB ] [ VIRT MEM : 1.197239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.693150 s ] [ CPU TIME: 69.203692 s ] <<<<< ..
r =
0.000000000000000E+000 -1.43090062152067 -0.886659497645941
r(1)
0.000000000000000E+000 -1.43090062152066 -0.886659497645927
integral_on_top(istate) = 1.28832908303688
Wall time: 0:00:10

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set terminal pdf
set output "density-mu.pdf"
set xlabel "distance from O"
set ylabel "density"
plot "H2O_1.e-6.density" u 1:3 w l title "n(r), {/Symbol m}=0", "H2O_0.25.density" u 1:3 w l title "n(r), {/Symbol m}=0.25", "H2O_0.5.density" u 1:3 w l title "n(r), {/Symbol m}=0.5", "H2O_1.0.density" u 1:3 w l title "n(r), {/Symbol m}=1.0", "H2O_1e6.density" u 1:3 w l title "n(r), {/Symbol m}=10^6"

6
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set terminal pdf
set output "on-top-mu.pdf"
set xlabel "distance from O"
set ylabel "on-top pair density"
plot "H2O_1.e-6.density" w l title "n2(r,r), {/Symbol m}=0", "H2O_0.25.density" w l title "n2(r,r), {/Symbol m}=0.25", "H2O_0.5.density" w l title "n2(r,r), {/Symbol m}=0.5", "H2O_1.0.density" w l title "n2(r,r), {/Symbol m}=1.0", "H2O_1e6.density" w l title "n2(r,r), {/Symbol m}=10^6"