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2487 2020-10-26 21:58:41 +01:00
parent c7c8784731
commit 69607b62d1
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Core : (1, 2, 3, 4, 5, 6)
Inactive
Active : (7, 8, 9, 10, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114)
Virtual
Deleted

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Date: 24/10/2020 24:51:46
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
Task server running : tcp://172.28.1.114:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.018872 s ] [ CPU TIME: 0.030657 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023519 s ] [ CPU TIME: 0.031217 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032347 s ] [ CPU TIME: 0.032298 s ] <<<<< ..
* mo_num 114
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039384 s ] [ CPU TIME: 0.033302 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221979 s ] [ CPU TIME: 11.084540 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 4.925163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.249911 s ] [ CPU TIME: 13.035574 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485748
* Dimension of the psi arrays 10485748
* N_int 2
Read psi_det
* Number of unique beta determinants 1382950
* Number of unique alpha determinants 1420028
Read psi_coef 10485748 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.225655 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.827350 s ] [ CPU TIME: 3184.261239 s ] <<<<< ..
* Number of active MOs 108
* Number of core MOs 6
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5 6
Active MOs:
7 8 9 10 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 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
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 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
.. >>>>> [ RES MEM : 2.225891 GB ] [ VIRT MEM : 7.250816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.855306 s ] [ CPU TIME: 3186.243534 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 2.0000000000 12.0000000000
7 1.9947554372 13.9947554372
8 1.9912140186 15.9859694558
9 1.9912098224 17.9771792783
10 1.9895975379 19.9667768161
11 1.9887363844 21.9555132005
12 1.9884753386 23.9439885391
13 1.9884659996 25.9324545387
14 1.9866302597 27.9190847984
15 1.9853958158 29.9044806142
16 1.9853865967 31.8898672109
17 1.9834089124 33.8732761232
18 1.9821749911 35.8554511144
19 1.9821691657 37.8376202801
20 1.9748377316 39.8124580117
21 1.9745947180 41.7870527297
22 0.0191963845 41.8062491142
23 0.0189452369 41.8251943511
24 0.0097056899 41.8349000410
25 0.0093309487 41.8442309897
26 0.0093305629 41.8535615526
27 0.0078918861 41.8614534387
28 0.0078912089 41.8693446476
29 0.0066122385 41.8759568861
30 0.0066010704 41.8825579565
31 0.0065988597 41.8891568162
32 0.0063987104 41.8955555266
33 0.0063399922 41.9018955188
34 0.0060466616 41.9079421804
35 0.0059791226 41.9139213030
36 0.0059771394 41.9198984424
37 0.0054203331 41.9253187756
38 0.0054004842 41.9307192598
39 0.0053987698 41.9361180296
40 0.0044611566 41.9405791862
41 0.0044606196 41.9450398058
42 0.0039451276 41.9489849334
43 0.0035966738 41.9525816073
44 0.0031074595 41.9556890668
45 0.0030766597 41.9587657265
46 0.0030755630 41.9618412895
47 0.0025133958 41.9643546852
48 0.0025111594 41.9668658446
49 0.0024388046 41.9693046492
50 0.0018600700 41.9711647193
51 0.0017211883 41.9728859076
52 0.0017209462 41.9746068538
53 0.0015410989 41.9761479527
54 0.0015405637 41.9776885164
55 0.0013230611 41.9790115775
56 0.0013193659 41.9803309434
57 0.0011912523 41.9815221957
58 0.0011909758 41.9827131715
59 0.0011633256 41.9838764971
60 0.0011614075 41.9850379046
61 0.0011152848 41.9861531894
62 0.0011148072 41.9872679966
63 0.0010547089 41.9883227055
64 0.0007456328 41.9890683383
65 0.0007159647 41.9897843030
66 0.0006395028 41.9904238058
67 0.0006394102 41.9910632160
68 0.0006046422 41.9916678582
69 0.0006043195 41.9922721777
70 0.0005083901 41.9927805678
71 0.0005080906 41.9932886584
72 0.0004254189 41.9937140773
73 0.0004249324 41.9941390096
74 0.0004149158 41.9945539254
75 0.0003652174 41.9949191428
76 0.0003649730 41.9952841157
77 0.0003076910 41.9955918067
78 0.0003001401 41.9958919469
79 0.0002909837 41.9961829306
80 0.0002908347 41.9964737653
81 0.0002343176 41.9967080828
82 0.0002299506 41.9969380334
83 0.0001925932 41.9971306266
84 0.0001923604 41.9973229870
85 0.0001909875 41.9975139745
86 0.0001891102 41.9977030847
87 0.0001750834 41.9978781681
88 0.0001747966 41.9980529647
89 0.0001740737 41.9982270385
90 0.0001664074 41.9983934458
91 0.0001619968 41.9985554426
92 0.0001453851 41.9987008277
93 0.0001194554 41.9988202831
94 0.0001193393 41.9989396225
95 0.0001098650 41.9990494875
96 0.0001018928 41.9991513802
97 0.0001018829 41.9992532631
98 0.0000951218 41.9993483849
99 0.0000946352 41.9994430200
100 0.0000945038 41.9995375238
101 0.0000766604 41.9996141842
102 0.0000592449 41.9996734291
103 0.0000550902 41.9997285193
104 0.0000462323 41.9997747516
105 0.0000461967 41.9998209483
106 0.0000290158 41.9998499641
107 0.0000289544 41.9998789185
108 0.0000240867 41.9999030053
109 0.0000240567 41.9999270619
110 0.0000224872 41.9999495491
111 0.0000224133 41.9999719624
112 0.0000118615 41.9999838239
113 0.0000105996 41.9999944235
114 0.0000055765 42.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.891391 s ] [ CPU TIME: 3188.797884 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.231194 GB ] [ VIRT MEM : 7.340908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.892423 s ] [ CPU TIME: 3188.870644 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:05

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Date: 24/10/2020 12:23:12
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
Task server running : tcp://172.28.1.114:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001409 s ] [ CPU TIME: 0.058004 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.007694 s ] [ CPU TIME: 0.059073 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010442 s ] [ CPU TIME: 0.059968 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014102 s ] [ CPU TIME: 0.060996 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017593 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.014750 s ] [ CPU TIME: 0.061437 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033845 s ] [ CPU TIME: 0.254660 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066590 s ] [ CPU TIME: 1.923303 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072583 s ] [ CPU TIME: 2.258527 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077032 s ] [ CPU TIME: 2.541641 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082919 s ] [ CPU TIME: 2.929823 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086590 s ] [ CPU TIME: 3.178169 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019753 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089409 s ] [ CPU TIME: 3.368715 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093143 s ] [ CPU TIME: 3.621025 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096259 s ] [ CPU TIME: 3.829816 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.736881 0.000000
C 6.000000 -0.638158 0.368441 0.000000
C 6.000000 -0.638158 -0.368441 0.000000
C 6.000000 0.000000 -0.736881 0.000000
C 6.000000 0.638158 -0.368441 0.000000
C 6.000000 0.638158 0.368441 0.000000
H 1.000000 -1.133348 0.654339 0.000000
H 1.000000 -1.133348 -0.654339 0.000000
H 1.000000 0.000000 -1.308677 0.000000
H 1.000000 1.133348 -0.654339 0.000000
H 1.000000 1.133348 0.654339 0.000000
H 1.000000 0.000000 1.308677 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102383 s ] [ CPU TIME: 4.244930 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113130 s ] [ CPU TIME: 4.981688 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114672 s ] [ CPU TIME: 5.087527 s ] <<<<< ..
* mo_num 114
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.314050 s ] [ CPU TIME: 18.867438 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.314769 s ] [ CPU TIME: 18.893600 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.315480 s ] [ CPU TIME: 18.918728 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025459 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.332291 s ] [ CPU TIME: 19.506612 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.345306 s ] [ CPU TIME: 20.388168 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.025963 GB ] [ VIRT MEM : 5.014675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.364298 s ] [ CPU TIME: 21.733939 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 163.234077453613 MB
Number of AO integrals : 13834782
cpu time : 606.321816000000 s
wall time : 9.52039003372192 s ( x 63.6866571487474 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.216824 GB ] [ VIRT MEM : 5.423626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.939236 s ] [ CPU TIME: 631.924453 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.945548 s ] [ CPU TIME: 632.369080 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.221405 GB ] [ VIRT MEM : 5.534389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.946102 s ] [ CPU TIME: 632.408949 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.084802 s ] [ CPU TIME: 641.686417 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.224789 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.085165 s ] [ CPU TIME: 641.712806 s ] <<<<< ..
* Nuclear repulsion energy 385.2770194060182
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.229774 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.139508 s ] [ CPU TIME: 645.615162 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.142720 s ] [ CPU TIME: 645.845812 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.143885 s ] [ CPU TIME: 645.929229 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.144666 s ] [ CPU TIME: 645.985114 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.534573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.145449 s ] [ CPU TIME: 646.040970 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.229797 GB ] [ VIRT MEM : 5.537800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.145897 s ] [ CPU TIME: 646.073261 s ] <<<<< ..
Energy of the guess = -169.607777753711
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -205.4391137371 -35.8313359834 1.6720632000 0.0000000000 1
2 -212.8579474673 -7.4188337302 2.1497697013 0.5000000000 0
3 -216.6878991617 -3.8299516944 0.1867916370 0.2500000000 1
4 -216.7865754263 -0.0986762646 0.0632050369 0.1250000000 0
5 -216.8036943752 -0.0171189489 0.0257425206 0.0625000000 1
6 -216.8064964890 -0.0028021138 0.0103567325 0.0312500000 0
7 -216.8069385297 -0.0004420407 0.0047705390 0.0156250000 1
8 -216.8070082276 -0.0000696978 0.0019596585 0.0078125000 0
9 -216.8070196499 -0.0000114224 0.0007604243 0.0039062500 1
10 -216.8070216392 -0.0000019892 0.0003536426 0.0019531250 0
11 -216.8070220227 -0.0000003835 0.0001560544 0.0009765625 1
12 -216.8070221070 -0.0000000843 0.0000946533 0.0004882812 0
13 -216.8070221281 -0.0000000212 0.0000509439 0.0002441406 1
14 -216.8070221341 -0.0000000059 0.0000301666 0.0001220703 0
15 -216.8070221358 -0.0000000018 0.0000169218 0.0000610352 1
16 -216.8070221365 -0.0000000007 0.0000071597 0.0000305176 2
17 -216.8070221273 0.0000000092 0.0000603926 0.0000610352 0
18 -216.8070221336 -0.0000000063 0.0000332995 0.0000305176 1
19 -216.8070221357 -0.0000000020 0.0000189919 0.0000152588 0
20 -216.8070221363 -0.0000000007 0.0000108975 0.0000076294 1
21 -216.8070221366 -0.0000000002 0.0000062264 0.0000038147 0
22 -216.8070221366 -0.0000000001 0.0000035671 0.0000019073 1
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.232967 GB ] [ VIRT MEM : 5.545757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.485385 s ] [ CPU TIME: 993.663252 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -11.3670721412
2 -11.2968284999
3 -11.2968284950
4 -11.1552563805
5 -11.1552563664
6 -11.0839473897
7 -1.8189853769
8 -1.2506958957
9 -1.1860151465
10 -1.1860151458
11 -1.1291554942
12 -0.9821667239
13 -0.9821667155
14 -0.9095044914
15 -0.6021162889
16 -0.6021162849
17 -0.5614766878
18 -0.5614766846
19 -0.5035140455
20 -0.3154147456
21 -0.3154147396
22 0.1916076151
23 0.2093712730
24 0.2093712796
25 0.2741392699
26 0.2741392793
27 0.3329275377
28 0.4045318881
29 0.4202447594
30 0.4202447649
31 0.4475610094
32 0.5385990120
33 0.5385990153
34 0.5687194888
35 0.6595999438
36 0.6595999487
37 0.6711535124
38 0.6711535148
39 0.7018992036
40 0.7667783030
41 0.7667783109
42 0.8695199793
43 0.8872769064
44 0.8872769191
45 0.8924454260
46 0.8924454329
47 0.9681470031
48 1.0630820388
49 1.1179157334
50 1.1664563193
51 1.1664563233
52 1.1956330074
53 1.1956330110
54 1.4436291525
55 1.4618142250
56 1.4661405233
57 1.6864702942
58 1.6864703032
59 1.7071802105
60 1.7440903871
61 1.7493181427
62 1.7493181481
63 1.7621496029
64 1.7621496067
65 1.9342956187
66 1.9342956258
67 2.1696144589
68 2.1696144631
69 2.2453406718
70 2.2453406752
71 2.3308495593
72 2.3784389099
73 2.6143104759
74 2.6863984050
75 2.8330375531
76 2.8330375567
77 2.8557626991
78 2.8557627034
79 2.8565896755
80 2.8565896808
81 2.8628963804
82 2.8628964057
83 2.8795001373
84 2.9918277492
85 3.2121824094
86 3.2243183395
87 3.2243183560
88 3.4007317583
89 3.6048102399
90 3.6048102836
91 3.7598400237
92 3.7814924215
93 3.8544915797
94 3.8544915998
95 4.0172386507
96 4.0172386555
97 4.2926210418
98 4.5846076817
99 4.5846077003
100 5.1151022792
101 5.1151022904
102 5.6915486990
103 5.8704432515
104 5.8704432980
105 6.0724016624
106 6.2486670465
107 6.2486670511
108 6.4688192845
109 7.2227194164
110 11.9527106440
111 11.9527106669
112 14.3970799374
113 14.3970801460
114 25.3261135165
======== ================
.. >>>>> [ RES MEM : 0.233246 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.494133 s ] [ CPU TIME: 994.280075 s ] <<<<< ..
* SCF energy -216.8070221366238
.. >>>>> [ RES MEM : 0.233334 GB ] [ VIRT MEM : 5.684479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.615531 s ] [ CPU TIME: 1002.104069 s ] <<<<< ..
Wall time: 0:00:17

14
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@ -0,0 +1,14 @@
12
C 0.00000000 1.39250319 0.00000000
C -1.20594314 0.69625160 0.00000000
C -1.20594314 -0.69625160 0.00000000
C 0.00000000 -1.39250319 0.00000000
C 1.20594314 -0.69625160 0.00000000
C 1.20594314 0.69625160 0.00000000
H -2.14171677 1.23652075 0.00000000
H -2.14171677 -1.23652075 0.00000000
H 0.00000000 -2.47304151 0.00000000
H 2.14171677 -1.23652075 0.00000000
H 2.14171677 1.23652075 0.00000000
H 0.00000000 2.47304151 0.00000000

22
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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
qp set_file $INPUT
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e7
qp run scf > ${INPUT}.scf.out
qp set_frozen_core > ${INPUT}.fc.out
qp run fci > ${INPUT}.fci.out || :
qp run save_natorb > ${INPUT}.natorb.out
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.nofci.out

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Date: 26/10/2020 21:56:03
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
Task server running : tcp://172.28.1.41:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001232 s ] [ CPU TIME: 0.056014 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020348 s ] [ CPU TIME: 0.057020 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023114 s ] [ CPU TIME: 0.057865 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026793 s ] [ CPU TIME: 0.058756 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027416 s ] [ CPU TIME: 0.059198 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.148965 s ] [ CPU TIME: 1.486439 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.156462 s ] [ CPU TIME: 1.842340 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163534 s ] [ CPU TIME: 2.226218 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.168165 s ] [ CPU TIME: 2.522617 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.173999 s ] [ CPU TIME: 2.915185 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.181869 s ] [ CPU TIME: 3.465447 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019920 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.184716 s ] [ CPU TIME: 3.664776 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.187771 s ] [ CPU TIME: 3.878472 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.190724 s ] [ CPU TIME: 4.085193 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.736881 0.000000
C 6.000000 -0.638158 0.368441 0.000000
C 6.000000 -0.638158 -0.368441 0.000000
C 6.000000 0.000000 -0.736881 0.000000
C 6.000000 0.638158 -0.368441 0.000000
C 6.000000 0.638158 0.368441 0.000000
H 1.000000 -1.133348 0.654339 0.000000
H 1.000000 -1.133348 -0.654339 0.000000
H 1.000000 0.000000 -1.308677 0.000000
H 1.000000 1.133348 -0.654339 0.000000
H 1.000000 1.133348 0.654339 0.000000
H 1.000000 0.000000 1.308677 0.000000
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203710 s ] [ CPU TIME: 5.017125 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.021164 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.234911 s ] [ CPU TIME: 7.248191 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.022667 GB ] [ VIRT MEM : 4.931423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237635 s ] [ CPU TIME: 7.442749 s ] <<<<< ..
* mo_num 264
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.360549 s ] [ CPU TIME: 16.136818 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.361342 s ] [ CPU TIME: 16.192944 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.362126 s ] [ CPU TIME: 16.248123 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.036755 GB ] [ VIRT MEM : 5.048298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.378755 s ] [ CPU TIME: 17.408285 s ] <<<<< ..
AO map initialized : 1019283825
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.397491 s ] [ CPU TIME: 18.716187 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.047382 GB ] [ VIRT MEM : 5.079540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.398488 s ] [ CPU TIME: 18.785943 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 6155.62860298157 MB
Number of AO integrals : 516392532
cpu time : 8753.35238400000 s
wall time : 130.420612096786 s ( x 67.1163265013972 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 5.422318 GB ] [ VIRT MEM : 11.677208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.838461 s ] [ CPU TIME: 8916.998046 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.857174 s ] [ CPU TIME: 8918.339609 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.428787 GB ] [ VIRT MEM : 11.695393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.857693 s ] [ CPU TIME: 8918.377234 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.485287 s ] [ CPU TIME: 8949.740552 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.435802 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.485654 s ] [ CPU TIME: 8949.767654 s ] <<<<< ..
* Nuclear repulsion energy 385.2770194060182
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 5.439949 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.537662 s ] [ CPU TIME: 9097.137614 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 5.440163 GB ] [ VIRT MEM : 11.697071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.546399 s ] [ CPU TIME: 9097.764972 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.553152 s ] [ CPU TIME: 9098.249775 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.553957 s ] [ CPU TIME: 9098.307433 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.700005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.554754 s ] [ CPU TIME: 9098.364000 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.441315 GB ] [ VIRT MEM : 11.720520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.555162 s ] [ CPU TIME: 9098.393786 s ] <<<<< ..
Energy of the guess = -135.486896379862
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -201.3656437466 -65.8787473667 2.0191165594 0.0000000000 1
2 -210.7735740142 -9.4079302676 2.1117475229 0.5000000000 0
3 -216.8879894253 -6.1144154111 0.3336950498 0.2500000000 1
4 -217.2344841672 -0.3464947419 0.1336559630 0.1250000000 0
5 -217.2896592658 -0.0551750986 0.0638718536 0.0625000000 1
6 -217.3006920855 -0.0110328197 0.0351021211 0.0312500000 0

14
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@ -0,0 +1,14 @@
12
C 0.00000000 1.39250319 0.00000000
C -1.20594314 0.69625160 0.00000000
C -1.20594314 -0.69625160 0.00000000
C 0.00000000 -1.39250319 0.00000000
C 1.20594314 -0.69625160 0.00000000
C 1.20594314 0.69625160 0.00000000
H -2.14171677 1.23652075 0.00000000
H -2.14171677 -1.23652075 0.00000000
H 0.00000000 -2.47304151 0.00000000
H 2.14171677 -1.23652075 0.00000000
H 2.14171677 1.23652075 0.00000000
H 0.00000000 2.47304151 0.00000000

22
benzene/cc-pvtz/run_fci.sh Normal file
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@ -0,0 +1,22 @@
#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
qp set_file $INPUT
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e7
qp run scf > ${INPUT}.scf.out
qp set_frozen_core > ${INPUT}.fc.out
qp run fci > ${INPUT}.fci.out || :
qp run save_natorb > ${INPUT}.natorb.out
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.nofci.out

270
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@ -0,0 +1,270 @@
+ INPUT=benzene
+ source /users/p18005/loos/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 51535 -ocomm=
+++ dirname '/users/p18005/loos/tmpdir/qp2/quantum_package.rc[0]'
++ QP_ROOT=/users/p18005/loos/tmpdir/qp2
+++ cd /users/p18005/loos/tmpdir/qp2
+++ pwd -P
++ export QP_ROOT=/tmpdir/loos/qp2
++ QP_ROOT=/tmpdir/loos/qp2
++ WD=/users/p18005/loos/tmpdir/Ec/benzene/cc-pvtz
++ cd /tmpdir/loos/qp2/etc
++ for SCRIPT in '*.rc'
++ source 00.qp_root.rc
+++ export QP_ROOT=/tmpdir/loos/qp2
+++ QP_ROOT=/tmpdir/loos/qp2
++ for SCRIPT in '*.rc'
++ source autocomplete.rc
++++ ps -p 51535 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/loos/qp2/etc/autocomplete.rc
+++++ ps -p 51535 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ complete -F _configure_Complete configure
++ for SCRIPT in '*.rc'
++ source ezfio.rc
+++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
+++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
+++ source /tmpdir/loos/qp2/etc/autocomplete.rc
+++++ ps -p 51535 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh
++ for SCRIPT in '*.rc'
++ source irpf90.rc
+++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
+++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
+++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ source /tmpdir/loos/qp2/etc/autocomplete.rc
+++++ ps -p 51535 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++ for SCRIPT in '*.rc'
++ source libraries.rc
+++ QP_LIB=
++ for SCRIPT in '*.rc'
++ source local.rc
++ for SCRIPT in '*.rc'
++ source ninja.rc
+++ export NINJA=/tmpdir/loos/qp2/bin/ninja
+++ NINJA=/tmpdir/loos/qp2/bin/ninja
++ for SCRIPT in '*.rc'
++ source ocaml.rc
+++ [[ -z /tmpdir/loos/qp2/external/opam ]]
+++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh
++ for SCRIPT in '*.rc'
++ source paths.rc
+++ QP_PYTHON=
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ source /tmpdir/loos/qp2/etc/autocomplete.rc
++++++ ps -p 51535 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/loos/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/loos/qp2/etc/autocomplete.rc
++++++ ps -p 51535 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/loos/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ninja.rc
++++ export NINJA=/tmpdir/loos/qp2/bin/ninja
++++ NINJA=/tmpdir/loos/qp2/bin/ninja
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ocaml.rc
++++ [[ -z /tmpdir/loos/qp2/external/opam ]]
++++ source /tmpdir/loos/qp2/external/opam/opam-init/init.sh
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python
+++ export QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile
+++ QP_PYTHON=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile
++++ qp_prepend_export PYTHONPATH /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile
++++ eval 'value_1=${PYTHONPATH}'
+++++ value_1=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
++++ [[ -z /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile: ]]
++++ echo /tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/external/ezfio/Python::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ [[ -z /tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin ]]
++++ echo :/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ export PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/tmpdir/loos/qp2/external/opam/4.07.1/bin::/tmpdir/loos/qp2/external/ezfio/Python:/tmpdir/loos/qp2/scripts:/tmpdir/loos/qp2/scripts/ezfio_interface:/tmpdir/loos/qp2/scripts/utility:/tmpdir/loos/qp2/scripts/module:/tmpdir/loos/qp2/scripts/compilation:/tmpdir/loos/qp2/external/Python:/tmpdir/loos/qp2/external/Python/resultsFile:/tmpdir/loos/qp2/bin:/tmpdir/loos/qp2/ocaml:/tmpdir/loos/qp2/external/opam/4.07.1/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/users/p18005/loos/.local/bin:/users/p18005/loos/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin:/tmpdir/loos/qp2/external/irpf90-v1.7.6/bin
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/loos/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
++++ [[ -z /tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ [[ -z /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
++++ echo /tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ export LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ LIBRARY_PATH=/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/tmpdir/loos/qp2/lib:/tmpdir/loos/qp2/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/loos/qp2/include
++++ eval 'value_1=${C_INCLUDE_PATH}'
+++++ value_1=/tmpdir/loos/qp2/include:
++++ [[ -z /tmpdir/loos/qp2/include: ]]
++++ echo /tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/loos/qp2/include:/tmpdir/loos/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 51535 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
+++ source /tmpdir/loos/qp2/etc/ezfio.rc
++++ export QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/loos/qp2/external/ezfio
++++ source /tmpdir/loos/qp2/etc/autocomplete.rc
++++++ ps -p 51535 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/loos/qp2/external/ezfio/Bash/ezfio.sh
+++ complete -F _qp_Complete qp
++ cd /users/p18005/loos/tmpdir/Ec/benzene/cc-pvtz
++ [[ -z /tmpdir/loos/qp2 ]]
+ set -e
+ qp set_file benzene
+ case $1 in
+ [[ -d benzene ]]
+ ezfio set_file benzene
+ case $1 in
+ shift
+ _ezfio_set_file benzene
+ _require_first_argument benzene
+ [[ -z benzene ]]
+ return 0
+ [[ ! -d benzene ]]
+ export EZFIO_FILE=benzene
+ EZFIO_FILE=benzene
+ _ezfio_info 'Set file benzene'
+ :
+ return 0
+ qp set determinants n_states 1
+ case $1 in
+ ezfio set determinants n_states 1
+ case $1 in
+ shift
+ _ezfio_set determinants n_states 1
+ _require_ezfio_file
+ [[ -z benzene ]]
+ [[ ! -d benzene ]]
+ _require_first_argument determinants n_states 1
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_states 1
+ [[ -z n_states ]]
+ [[ -z 1 ]]
+ echo 1
+ _ezfio_py set determinants n_states
+ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_states
+ return 0
+ qp set determinants read_wf True
+ case $1 in
+ ezfio set determinants read_wf True
+ case $1 in
+ shift
+ _ezfio_set determinants read_wf True
+ _require_ezfio_file
+ [[ -z benzene ]]
+ [[ ! -d benzene ]]
+ _require_first_argument determinants read_wf True
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants read_wf True
+ [[ -z read_wf ]]
+ [[ -z True ]]
+ _ezfio_py set determinants read_wf
+ echo True
+ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
+ return 0
+ qp set determinants s2_eig False
+ case $1 in
+ ezfio set determinants s2_eig False
+ case $1 in
+ shift
+ _ezfio_set determinants s2_eig False
+ _require_ezfio_file
+ [[ -z benzene ]]
+ [[ ! -d benzene ]]
+ _require_first_argument determinants s2_eig False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants s2_eig False
+ [[ -z s2_eig ]]
+ [[ -z False ]]
+ _ezfio_py set determinants s2_eig
+ echo False
+ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
+ return 0
+ qp set determinants n_det_max 1e7
+ case $1 in
+ ezfio set determinants n_det_max 1e7
+ case $1 in
+ shift
+ _ezfio_set determinants n_det_max 1e7
+ _require_ezfio_file
+ [[ -z benzene ]]
+ [[ ! -d benzene ]]
+ _require_first_argument determinants n_det_max 1e7
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_det_max 1e7
+ [[ -z n_det_max ]]
+ [[ -z 1e7 ]]
+ echo 1e7
+ _ezfio_py set determinants n_det_max
+ python2 /tmpdir/loos/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
+ return 0
+ qp run scf
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' benzene
++ qp_run scf benzene
0.00 % in 4 seconds
22.52 % in 14 seconds
33.67 % in 24 seconds
39.80 % in 34 seconds
47.55 % in 44 seconds
54.91 % in 54 seconds
61.82 % in 64 seconds
68.51 % in 74 seconds
74.51 % in 84 seconds
80.43 % in 94 seconds
86.19 % in 104 seconds
90.93 % in 114 seconds
96.81 % in 124 seconds

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Core : (1, 2, 3, 4, 5)
Inactive
Active : (6, 7, 8, 9, 10, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90)
Virtual
Deleted

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Date: 16/10/2020 20:23:44
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : furan
Task server running : tcp://172.28.1.54:41279
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022081 s ] [ CPU TIME: 0.030988 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031892 s ] [ CPU TIME: 0.031546 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046023 s ] [ CPU TIME: 0.032761 s ] <<<<< ..
* mo_num 90
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017624 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071254 s ] [ CPU TIME: 0.033775 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154463 s ] [ CPU TIME: 3.648086 s ] <<<<< ..
* Number of virtual MOs 0
Virtual MOs:
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.178096 s ] [ CPU TIME: 5.181218 s ] <<<<< ..
Read mo_coef
* mo_label Canonical
* Number of determinants 10485760
* Dimension of the psi arrays 10485760
* N_int 2
Read psi_det
* Number of unique beta determinants 1054188
* Number of unique alpha determinants 1096811
Read psi_coef 10485760 1
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.224270 GB ] [ VIRT MEM : 7.211658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.782538 s ] [ CPU TIME: 2575.323917 s ] <<<<< ..
* Number of active MOs 85
* Number of core MOs 5
* Number of inactive MOs 0
Core MOs:
1 2 3 4 5
Active MOs:
6 7 8 9 10 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 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
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 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
.. >>>>> [ RES MEM : 2.224277 GB ] [ VIRT MEM : 7.211658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.799221 s ] [ CPU TIME: 2576.507488 s ] <<<<< ..
MOs are now **Natural**
Eigenvalues
-----------
======== ================ ================
MO Eigenvalue Cumulative
======== ================ ================
1 2.0000000000 2.0000000000
2 2.0000000000 4.0000000000
3 2.0000000000 6.0000000000
4 2.0000000000 8.0000000000
5 2.0000000000 10.0000000000
6 1.9894876688 11.9894876688
7 1.9861609933 13.9756486622
8 1.9840232467 15.9596719088
9 1.9798778670 17.9395497758
10 1.9794432707 19.9189930465
11 1.9790867045 21.8980797510
12 1.9750586627 23.8731384137
13 1.9750271991 25.8481656128
14 1.9740729911 27.8222386040
15 1.9715360475 29.7937746514
16 1.9707392333 31.7645138848
17 1.9532957718 33.7178096566
18 1.9294689615 35.6472786180
19 0.0646587548 35.7119373728
20 0.0369864910 35.7489238638
21 0.0212524339 35.7701762976
22 0.0200308870 35.7902071846
23 0.0151517368 35.8053589215
24 0.0144893866 35.8198483081
25 0.0127715613 35.8326198694
26 0.0123171705 35.8449370400
27 0.0114616630 35.8563987030
28 0.0105462284 35.8669449314
29 0.0091730480 35.8761179794
30 0.0085435652 35.8846615446
31 0.0078322457 35.8924937903
32 0.0061837836 35.8986775738
33 0.0056636499 35.9043412237
34 0.0056151517 35.9099563754
35 0.0056142321 35.9155706075
36 0.0053964576 35.9209670651
37 0.0052392323 35.9262062974
38 0.0048193585 35.9310256559
39 0.0046780924 35.9357037484
40 0.0046646380 35.9403683863
41 0.0043868414 35.9447552278
42 0.0038712153 35.9486264431
43 0.0037506421 35.9523770852
44 0.0032567445 35.9556338296
45 0.0030354683 35.9586692979
46 0.0029570851 35.9616263829
47 0.0026318849 35.9642582678
48 0.0026306654 35.9668889332
49 0.0023417784 35.9692307116
50 0.0023094952 35.9715402068
51 0.0021189505 35.9736591573
52 0.0020960719 35.9757552293
53 0.0018461199 35.9776013492
54 0.0016049925 35.9792063417
55 0.0015077128 35.9807140546
56 0.0013602333 35.9820742879
57 0.0012271645 35.9833014524
58 0.0011795546 35.9844810070
59 0.0010909527 35.9855719597
60 0.0010815104 35.9866534701
61 0.0010541337 35.9877076038
62 0.0009776927 35.9886852965
63 0.0009141039 35.9895994005
64 0.0009104274 35.9905098278
65 0.0008791221 35.9913889499
66 0.0008168131 35.9922057631
67 0.0007398710 35.9929456340
68 0.0007168575 35.9936624915
69 0.0006753704 35.9943378618
70 0.0005821505 35.9949200123
71 0.0005302080 35.9954502203
72 0.0004837428 35.9959339631
73 0.0004415944 35.9963755576
74 0.0004408044 35.9968163620
75 0.0004072732 35.9972236351
76 0.0003326134 35.9975562486
77 0.0003250583 35.9978813068
78 0.0003080181 35.9981893249
79 0.0002457581 35.9984350831
80 0.0002422168 35.9986772999
81 0.0002150930 35.9988923929
82 0.0002093902 35.9991017831
83 0.0001684733 35.9992702565
84 0.0001348329 35.9994050894
85 0.0001255449 35.9995306343
86 0.0001229275 35.9996535618
87 0.0001098617 35.9997634235
88 0.0000928393 35.9998562629
89 0.0000816202 35.9999378831
90 0.0000621169 36.0000000000
======== ================ ================
.. >>>>> [ RES MEM : 2.226994 GB ] [ VIRT MEM : 7.293770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.824471 s ] [ CPU TIME: 2578.294772 s ] <<<<< ..
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.226994 GB ] [ VIRT MEM : 7.293770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.825523 s ] [ CPU TIME: 2578.369335 s ] <<<<< ..
* Saved determinants 1
Wall time: 0:02:01

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Date: 16/10/2020 10:01:28
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : furan
Task server running : tcp://172.28.1.54:41279
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001534 s ] [ CPU TIME: 0.056510 s ] <<<<< ..
* mo_num 90
Read mo_coef
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092184 s ] [ CPU TIME: 4.275171 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020004 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.145367 s ] [ CPU TIME: 7.931084 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020050 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163415 s ] [ CPU TIME: 9.149701 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020077 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167661 s ] [ CPU TIME: 9.419628 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020084 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.171211 s ] [ CPU TIME: 9.651776 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020275 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.182651 s ] [ CPU TIME: 10.423488 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020275 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.185575 s ] [ CPU TIME: 10.622515 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.020306 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188704 s ] [ CPU TIME: 10.835540 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.020321 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191946 s ] [ CPU TIME: 11.056537 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020325 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.194828 s ] [ CPU TIME: 11.251810 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
* mo_label Canonical
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258429 s ] [ CPU TIME: 15.586257 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.260634 s ] [ CPU TIME: 15.738712 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.261427 s ] [ CPU TIME: 15.793801 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.022842 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.265049 s ] [ CPU TIME: 16.046429 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.271488 s ] [ CPU TIME: 16.487020 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.271859 s ] [ CPU TIME: 16.512714 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297787890
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022961 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.273997 s ] [ CPU TIME: 16.660756 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.023144 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.275021 s ] [ CPU TIME: 16.732010 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.023655 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.277973 s ] [ CPU TIME: 16.935796 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.023899 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.279554 s ] [ CPU TIME: 17.039435 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.023899 GB ] [ VIRT MEM : 5.006771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280441 s ] [ CPU TIME: 17.101127 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 64.4195499420166 MB
Number of AO integrals : 5464954
cpu time : 201.988757000000 s
wall time : 3.25928020477295 s ( x 61.9734249004440 )
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.123600 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.576461 s ] [ CPU TIME: 221.652989 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.580583 s ] [ CPU TIME: 221.935042 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.581392 s ] [ CPU TIME: 221.992055 s ] <<<<< ..
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.123741 GB ] [ VIRT MEM : 5.306847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.582189 s ] [ CPU TIME: 222.048273 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.585824 s ] [ CPU TIME: 222.296297 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.587251 s ] [ CPU TIME: 222.397394 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.588037 s ] [ CPU TIME: 222.452733 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.588832 s ] [ CPU TIME: 222.508258 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.125023 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.589224 s ] [ CPU TIME: 222.536777 s ] <<<<< ..
Energy of the guess = -228.643312572821
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -228.6433125728 -0.0000000000 0.0000004969 0.0000000000 1
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.125717 GB ] [ VIRT MEM : 5.421566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.635288 s ] [ CPU TIME: 225.788550 s ] <<<<< ..
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 0.131302 GB ] [ VIRT MEM : 5.421738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.774981 s ] [ CPU TIME: 235.175136 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -20.6219766900
2 -11.2892088198
3 -11.2891634753
4 -11.2328158333
5 -11.2318729033
6 -1.4574476549
7 -1.0834872287
8 -1.0036038000
9 -0.8050606413
10 -0.7793049284
11 -0.7372159270
12 -0.6283417762
13 -0.6064452589
14 -0.5741889394
15 -0.5622005496
16 -0.5366322014
17 -0.3944128391
18 -0.3173264358
19 0.1616455040
20 0.2028008073
21 0.2259952967
22 0.2331452395
23 0.2346526372
24 0.2409072790
25 0.3379830354
26 0.3670668626
27 0.4400792550
28 0.5035354170
29 0.5796551207
30 0.6027649633
31 0.6720868020
32 0.6949257734
33 0.7033703558
34 0.7176012650
35 0.7543801621
36 0.7622870013
37 0.7651070328
38 0.7917407794
39 0.8438632747
40 0.8844205305
41 0.9187910272
42 0.9547555479
43 0.9634112987
44 1.0592164984
45 1.0743328484
46 1.1352329320
47 1.1904894398
48 1.1908922793
49 1.2129419190
50 1.2581407957
51 1.2921641300
52 1.2994001096
53 1.3116427975
54 1.3649569759
55 1.5283489772
56 1.5439841830
57 1.5691624260
58 1.5969806479
59 1.7377155018
60 1.7438095745
61 1.7443896036
62 1.7729617638
63 1.8384391499
64 1.8727560624
65 1.9574194052
66 1.9863618197
67 2.0036625029
68 2.0489211677
69 2.0703324612
70 2.1357719500
71 2.1641427239
72 2.1880644122
73 2.1914898390
74 2.2271655198
75 2.2977715990
76 2.3793504229
77 2.5107047580
78 2.5407172767
79 2.6586433835
80 2.6718877209
81 2.8267952121
82 2.9419209534
83 2.9853767153
84 3.0013526926
85 3.2421724944
86 3.2857682070
87 3.4838249413
88 3.6959298975
89 3.7700022212
90 3.8341979052
======== ================
.. >>>>> [ RES MEM : 0.134037 GB ] [ VIRT MEM : 5.560459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.781454 s ] [ CPU TIME: 235.615324 s ] <<<<< ..
* SCF energy -228.6433125728241
.. >>>>> [ RES MEM : 0.134621 GB ] [ VIRT MEM : 5.560459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.930050 s ] [ CPU TIME: 245.600251 s ] <<<<< ..
Wall time: 0:00:06

11
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@ -0,0 +1,11 @@
9
C 0.00000000 2.06365826 -0.60051250
C 0.00000000 -2.06365826 -0.60051250
C 0.00000000 1.35348578 1.86336416
C 0.00000000 -1.35348578 1.86336416
O 0.00000000 0.00000000 -2.13945332
H 0.00000000 3.86337287 -1.53765695
H 0.00000000 -3.86337287 -1.53765695
H 0.00000000 2.59168789 3.47168051
H 0.00000000 -2.59168789 3.47168051

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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
qp set_file $INPUT
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e7
qp run scf > ${INPUT}.scf.out
qp set_frozen_core > ${INPUT}.fc.out
qp run fci > ${INPUT}.fci.out || :
qp run save_natorb > ${INPUT}.natorb.out
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.nofci.out

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Core : (1, 2, 3, 4, 5)
Inactive
Active : (6, 7, 8, 9, 10, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206)
Virtual
Deleted

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Date: 24/10/2020 12:18:14
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : furan
Task server running : tcp://172.28.1.65:41279
.. >>>>> [ IO READ: mo_guess_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.017376 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001231 s ] [ CPU TIME: 0.058503 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017376 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021290 s ] [ CPU TIME: 0.059499 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023631 s ] [ CPU TIME: 0.060312 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026872 s ] [ CPU TIME: 0.061259 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027521 s ] [ CPU TIME: 0.061734 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104588 s ] [ CPU TIME: 1.503781 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193568 s ] [ CPU TIME: 7.161161 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019638 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200358 s ] [ CPU TIME: 7.524535 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.205360 s ] [ CPU TIME: 7.833691 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211390 s ] [ CPU TIME: 8.225064 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.214670 s ] [ CPU TIME: 8.443851 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.217559 s ] [ CPU TIME: 8.636053 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019917 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.220746 s ] [ CPU TIME: 8.848272 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.223589 s ] [ CPU TIME: 9.037027 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.231699 s ] [ CPU TIME: 9.578499 s ] <<<<< ..
.. >>>>> [ IO READ: ao_cartesian ] <<<<< ..
.. >>>>> [ RES MEM : 0.020657 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.248826 s ] [ CPU TIME: 10.714640 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.021656 GB ] [ VIRT MEM : 4.926540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250940 s ] [ CPU TIME: 10.855160 s ] <<<<< ..
* mo_num 206
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.373273 s ] [ CPU TIME: 19.021167 s ] <<<<< ..
.. >>>>> [ IO READ: level_shift ] <<<<< ..
.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.374086 s ] [ CPU TIME: 19.076687 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.375145 s ] [ CPU TIME: 19.148188 s ] <<<<< ..
.. >>>>> [ IO READ: do_direct_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.031464 GB ] [ VIRT MEM : 5.034641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.387868 s ] [ CPU TIME: 20.010495 s ] <<<<< ..
AO map initialized : 384490315
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.036495 GB ] [ VIRT MEM : 5.046253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.397842 s ] [ CPU TIME: 20.686782 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.036495 GB ] [ VIRT MEM : 5.046253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.398795 s ] [ CPU TIME: 20.751568 s ] <<<<< ..
Providing the AO integrals
Sorting the map
AO integrals provided:
Size of AO map : 2246.25938415527 MB
Number of AO integrals : 188930778
cpu time : 2342.20551000000 s
wall time : 38.5169990062714 s ( x 60.8096573053015 )
.. >>>>> [ IO READ: frozen_orb_scf ] <<<<< ..
.. >>>>> [ RES MEM : 2.066486 GB ] [ VIRT MEM : 7.625118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.621632 s ] [ CPU TIME: 2413.553649 s ] <<<<< ..
Read mo_occ
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
.. >>>>> [ RES MEM : 2.071499 GB ] [ VIRT MEM : 7.635906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.646581 s ] [ CPU TIME: 2415.312230 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.071499 GB ] [ VIRT MEM : 7.635906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.647540 s ] [ CPU TIME: 2415.380856 s ] <<<<< ..
* mo_label no_label
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.078384 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.064142 s ] [ CPU TIME: 2441.332602 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.078384 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.064535 s ] [ CPU TIME: 2441.361210 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297787890
.. >>>>> [ IO READ: max_dim_diis ] <<<<< ..
.. >>>>> [ RES MEM : 2.082672 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.770888 s ] [ CPU TIME: 2492.091992 s ] <<<<< ..
.. >>>>> [ IO READ: scf_algorithm ] <<<<< ..
.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.777880 s ] [ CPU TIME: 2492.593582 s ] <<<<< ..
.. >>>>> [ IO READ: n_it_scf_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.779484 s ] [ CPU TIME: 2492.708817 s ] <<<<< ..
.. >>>>> [ IO READ: thresh_scf ] <<<<< ..
.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.780345 s ] [ CPU TIME: 2492.770340 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_diis ] <<<<< ..
.. >>>>> [ RES MEM : 2.082775 GB ] [ VIRT MEM : 7.636822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.781197 s ] [ CPU TIME: 2492.830940 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.082790 GB ] [ VIRT MEM : 7.649174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.781686 s ] [ CPU TIME: 2492.866432 s ] <<<<< ..
Energy of the guess = -211.802914342866
==== ================ ================ ================ ================
N Energy Energy diff DIIS error Level shift
==== ================ ================ ================ ================
1 -227.4785069820 -15.6755926391 0.4319759888 0.0000000000 1
2 -228.3596113575 -0.8811043756 0.2974287894 0.0000000000 2
3 -228.6972124280 -0.3376010704 0.0401249394 0.0000000000 3
4 -228.7051253895 -0.0079129615 0.0209800250 0.0000000000 4
5 -228.7068207125 -0.0016953230 0.0053407381 0.0000000000 5
6 -228.7070201025 -0.0001993900 0.0016582320 0.0000000000 6
7 -228.7070320301 -0.0000119276 0.0006917401 0.0000000000 7
8 -228.7070353195 -0.0000032894 0.0003429889 0.0000000000 8
9 -228.7070360747 -0.0000007552 0.0002426732 0.0000000000 9
10 -228.7070360897 -0.0000000150 0.0002390671 0.0000000000 10
11 -228.7070364242 -0.0000003345 0.0002361863 0.5000000000 0
12 -228.7070364548 -0.0000000306 0.0000775863 0.2500000000 1
13 -228.7070364704 -0.0000000156 0.0000575970 0.1250000000 0
14 -228.7070364780 -0.0000000076 0.0000355883 0.0625000000 1
15 -228.7070364811 -0.0000000031 0.0000203696 0.0312500000 0
16 -228.7070364821 -0.0000000010 0.0000107470 0.0156250000 1
17 -228.7070364826 -0.0000000004 0.0000015554 0.0078125000 2
18 -228.7070364826 -0.0000000000 0.0000005166 0.0039062500 3
==== ================ ================ ================ ================
.. >>>>> [ RES MEM : 2.095345 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.947327 s ] [ CPU TIME: 3944.565725 s ] <<<<< ..
MOs are now **Canonical**
Eigenvalues
-----------
======== ================
1 -20.6211266203
2 -11.2853947179
3 -11.2853466843
4 -11.2287507385
5 -11.2277722819
6 -1.4554933970
7 -1.0829976360
8 -1.0026855518
9 -0.8055698433
10 -0.7803575938
11 -0.7386137554
12 -0.6312744661
13 -0.6078839486
14 -0.5758829030
15 -0.5642298787
16 -0.5389501088
17 -0.3970364442
18 -0.3189899293
19 0.1497971323
20 0.1585430327
21 0.1737570316
22 0.1834331754
23 0.1930833603
24 0.2187611475
25 0.2791605103
26 0.3112953909
27 0.3434728365
28 0.3878772658
29 0.3983602283
30 0.4225524155
31 0.4747070639
32 0.4754983105
33 0.5145504217
34 0.5176493333
35 0.5346045020
36 0.5428559789
37 0.5791968796
38 0.5848157643
39 0.5997139850
40 0.6141733199
41 0.6160016090
42 0.6492037922
43 0.6531263883
44 0.6949336494
45 0.7476364458
46 0.7598356585
47 0.8341585916
48 0.8557027811
49 0.8646165607
50 0.8839221429
51 0.8905422931
52 0.8999780734
53 0.9045046648
54 0.9482127386
55 0.9905902732
56 1.0251411877
57 1.1174403104
58 1.1371138857
59 1.1736490274
60 1.1761342862
61 1.1874574809
62 1.1885953770
63 1.1994449885
64 1.2663935564
65 1.2967138877
66 1.3540681800
67 1.3805694403
68 1.3952360475
69 1.4112787789
70 1.4300934870
71 1.4433857077
72 1.4735242077
73 1.5047852506
74 1.5057684540
75 1.5474504036
76 1.5735141787
77 1.5973818317
78 1.6888805205
79 1.6956452195
80 1.7603747010
81 1.7992782036
82 1.8514841273
83 1.9985559031
84 2.0992984100
85 2.1023672017
86 2.1343737506
87 2.1537025431
88 2.1595115927
89 2.3704922509
90 2.4113161183
91 2.4308949718
92 2.4945140707
93 2.5271068501
94 2.5278843098
95 2.5646048836
96 2.6867400015
97 2.7011702663
98 2.7163151180
99 2.7615410046
100 2.7648941869
101 2.8274156707
102 2.8535110753
103 2.9233986618
104 2.9241439241
105 2.9242163694
106 2.9635367283
107 3.0529624585
108 3.0759799053
109 3.0961524529
110 3.1486459324
111 3.1561588737
112 3.2196431870
113 3.2219995636
114 3.2472435420
115 3.2493485523
116 3.2695324145
117 3.2826684971
118 3.2935811052
119 3.2940216017
120 3.3290372898
121 3.3969921020
122 3.4131868807
123 3.4231513016
124 3.4419397002
125 3.4480365388
126 3.4756051201
127 3.4824015186
128 3.5020936364
129 3.5263805060
130 3.5333574653
131 3.5776150820
132 3.6455752986
133 3.6722661142
134 3.6730047100
135 3.7217190625
136 3.7241658011
137 3.8232819880
138 3.8246328591
139 3.8756510498
140 3.8801379638
141 3.9263358381
142 3.9523244783
143 3.9551074034
144 3.9920981894
145 4.0422175864
146 4.0710046330
147 4.0994322456
148 4.1295765673
149 4.1354962459
150 4.1533598972
151 4.2042224600
152 4.2501822372
153 4.2562547121
154 4.2686256603
155 4.3721202016
156 4.4192654435
157 4.4998339844
158 4.5031666102
159 4.5189033756
160 4.5425117247
161 4.6388069153
162 4.6712508932
163 4.6917433416
164 4.7218994871
165 4.7635051930
166 4.7791794722
167 4.8293762111
168 4.8804405732
169 4.9926740458
170 5.0022638042
171 5.0535658214
172 5.0620476471
173 5.1999273178
174 5.2134368850
175 5.2247027032
176 5.2533524958
177 5.3604755919
178 5.3605567943
179 5.4193003308
180 5.5357660505
181 5.5526820620
182 5.8247755308
183 5.8348912533
184 5.9667573082
185 5.9912649874
186 6.0138571963
187 6.0787538853
188 6.2463807239
189 6.2479855267
190 6.3128354282
191 6.4030328047
192 6.4490838807
193 6.8507518680
194 6.8525801952
195 7.0041945174
196 7.2070316945
197 7.3179294829
198 7.3255217222
199 7.4118300467
200 7.7909481494
201 7.8633208173
202 10.0452456264
203 11.9847907897
204 12.2216065988
205 13.7650481502
206 14.9128718045
======== ================
.. >>>>> [ RES MEM : 2.095821 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.964475 s ] [ CPU TIME: 3945.794145 s ] <<<<< ..
* SCF energy -228.7070364825903
.. >>>>> [ RES MEM : 2.095844 GB ] [ VIRT MEM : 7.652107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.314325 s ] [ CPU TIME: 3967.551333 s ] <<<<< ..
Wall time: 0:01:04

11
furan/cc-pvtz/furan.xyz Normal file
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9
C 0.00000000 2.06365826 -0.60051250
C 0.00000000 -2.06365826 -0.60051250
C 0.00000000 1.35348578 1.86336416
C 0.00000000 -1.35348578 1.86336416
O 0.00000000 0.00000000 -2.13945332
H 0.00000000 3.86337287 -1.53765695
H 0.00000000 -3.86337287 -1.53765695
H 0.00000000 2.59168789 3.47168051
H 0.00000000 -2.59168789 3.47168051

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#!/bin/bash -x
#SBATCH -N 1 # 1 noeud
#SBATCH -n 1 # 1 processus
#SBATCH -c 36 # 36 coeurs
INPUT=$1
source ~/tmpdir/qp2/quantum_package.rc
set -e
qp set_file $INPUT
qp set determinants n_states 1
qp set determinants read_wf True
qp set determinants s2_eig False
qp set determinants n_det_max 1e7
qp run scf > ${INPUT}.scf.out
qp set_frozen_core > ${INPUT}.fc.out
qp run fci > ${INPUT}.fci.out || :
qp run save_natorb > ${INPUT}.natorb.out
qp set determinants n_det_max 1e8
qp run fci > ${INPUT}.nofci.out

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