246 lines
11 KiB
Plaintext
246 lines
11 KiB
Plaintext
|
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
|
||
|
|
|