220 lines
9.6 KiB
Plaintext
220 lines
9.6 KiB
Plaintext
|
Date: 16/11/2020 17:49:56
|
||
|
|
===============
|
||
|
|
Quantum Package
|
||
|
|
===============
|
||
|
|
|
||
|
|
Git Commit: Fix space in size for EZFIO.cfg
|
||
|
|
Git Date : Fri Oct 16 14:24:01 2020 +0200
|
||
|
|
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
|
||
|
|
EZFIO Dir : tetrazine
|
||
|
|
|
||
|
|
|
||
|
|
Task server running : tcp://172.28.1.42:41279
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.008991 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.050118 s ] [ CPU TIME: 0.022676 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.052499 s ] [ CPU TIME: 0.023231 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.070189 s ] [ CPU TIME: 0.024430 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.009190 GB ] [ VIRT MEM : 0.137955 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.070806 s ] [ CPU TIME: 0.024866 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_num 94
|
||
|
|
Read mo_occ
|
||
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.166609 s ] [ CPU TIME: 2.213111 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
Virtual MOs:
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.011028 GB ] [ VIRT MEM : 4.857151 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.193917 s ] [ CPU TIME: 3.957184 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 1291354
|
||
|
|
* Number of unique alpha determinants 1338708
|
||
|
|
Read psi_coef 10485760 1
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.211037 GB ] [ VIRT MEM : 7.143642 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 138.823984 s ] [ CPU TIME: 3063.948095 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of active MOs 88
|
||
|
|
* 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
|
||
|
|
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
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.211243 GB ] [ VIRT MEM : 7.143642 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 138.827989 s ] [ CPU TIME: 3064.233793 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 1.9894181570 13.9894181570
|
||
|
|
8 1.9879473294 15.9773654864
|
||
|
|
9 1.9865593365 17.9639248229
|
||
|
|
10 1.9827637923 19.9466886151
|
||
|
|
11 1.9824762962 21.9291649113
|
||
|
|
12 1.9817645978 23.9109295091
|
||
|
|
13 1.9786351579 25.8895646670
|
||
|
|
14 1.9770092781 27.8665739451
|
||
|
|
15 1.9766159986 29.8431899437
|
||
|
|
16 1.9730299386 31.8162198823
|
||
|
|
17 1.9718285538 33.7880484362
|
||
|
|
18 1.9714072770 35.7594557132
|
||
|
|
19 1.9659806986 37.7254364118
|
||
|
|
20 1.9277487655 39.6531851773
|
||
|
|
21 1.9193281482 41.5725133255
|
||
|
|
22 0.0861482901 41.6586616156
|
||
|
|
23 0.0531747565 41.7118363721
|
||
|
|
24 0.0267567693 41.7385931415
|
||
|
|
25 0.0208227609 41.7594159024
|
||
|
|
26 0.0201208928 41.7795367952
|
||
|
|
27 0.0183635777 41.7979003729
|
||
|
|
28 0.0163861415 41.8142865143
|
||
|
|
29 0.0151843934 41.8294709078
|
||
|
|
30 0.0121182095 41.8415891172
|
||
|
|
31 0.0114450060 41.8530341232
|
||
|
|
32 0.0095453491 41.8625794723
|
||
|
|
33 0.0075123736 41.8700918458
|
||
|
|
34 0.0074599400 41.8775517858
|
||
|
|
35 0.0066391439 41.8841909297
|
||
|
|
36 0.0060228510 41.8902137807
|
||
|
|
37 0.0057065831 41.8959203638
|
||
|
|
38 0.0056813121 41.9016016759
|
||
|
|
39 0.0049351294 41.9065368053
|
||
|
|
40 0.0048325927 41.9113693980
|
||
|
|
41 0.0043565088 41.9157259068
|
||
|
|
42 0.0042729276 41.9199988344
|
||
|
|
43 0.0041521970 41.9241510314
|
||
|
|
44 0.0039921746 41.9281432059
|
||
|
|
45 0.0039846779 41.9321278838
|
||
|
|
46 0.0038785708 41.9360064546
|
||
|
|
47 0.0038263509 41.9398328055
|
||
|
|
48 0.0037968812 41.9436296867
|
||
|
|
49 0.0037885517 41.9474182384
|
||
|
|
50 0.0037524425 41.9511706809
|
||
|
|
51 0.0037221563 41.9548928371
|
||
|
|
52 0.0033326435 41.9582254806
|
||
|
|
53 0.0029542527 41.9611797333
|
||
|
|
54 0.0026469920 41.9638267253
|
||
|
|
55 0.0023817987 41.9662085240
|
||
|
|
56 0.0021886269 41.9683971509
|
||
|
|
57 0.0019976589 41.9703948097
|
||
|
|
58 0.0019201509 41.9723149607
|
||
|
|
59 0.0018605716 41.9741755323
|
||
|
|
60 0.0017615931 41.9759371254
|
||
|
|
61 0.0017414087 41.9776785341
|
||
|
|
62 0.0015830458 41.9792615799
|
||
|
|
63 0.0015805622 41.9808421421
|
||
|
|
64 0.0014157397 41.9822578818
|
||
|
|
65 0.0013566096 41.9836144914
|
||
|
|
66 0.0012212515 41.9848357429
|
||
|
|
67 0.0011692645 41.9860050074
|
||
|
|
68 0.0010989966 41.9871040040
|
||
|
|
69 0.0010407463 41.9881447503
|
||
|
|
70 0.0010222960 41.9891670463
|
||
|
|
71 0.0009791423 41.9901461886
|
||
|
|
72 0.0009382590 41.9910844476
|
||
|
|
73 0.0008612036 41.9919456512
|
||
|
|
74 0.0008263819 41.9927720331
|
||
|
|
75 0.0007871432 41.9935591763
|
||
|
|
76 0.0007462911 41.9943054674
|
||
|
|
77 0.0007062925 41.9950117599
|
||
|
|
78 0.0006174906 41.9956292505
|
||
|
|
79 0.0005288458 41.9961580962
|
||
|
|
80 0.0004859691 41.9966440653
|
||
|
|
81 0.0004521635 41.9970962288
|
||
|
|
82 0.0004350971 41.9975313259
|
||
|
|
83 0.0003778767 41.9979092026
|
||
|
|
84 0.0003472370 41.9982564396
|
||
|
|
85 0.0003034233 41.9985598629
|
||
|
|
86 0.0002882683 41.9988481312
|
||
|
|
87 0.0001946514 41.9990427826
|
||
|
|
88 0.0001881468 41.9992309294
|
||
|
|
89 0.0001657421 41.9993966715
|
||
|
|
90 0.0001648233 41.9995614948
|
||
|
|
91 0.0001417577 41.9997032525
|
||
|
|
92 0.0001201733 41.9998234258
|
||
|
|
93 0.0000982742 41.9999217000
|
||
|
|
94 0.0000783000 42.0000000000
|
||
|
|
======== ================ ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.215870 GB ] [ VIRT MEM : 7.225883 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 138.852294 s ] [ CPU TIME: 3065.954407 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.215870 GB ] [ VIRT MEM : 7.225883 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 138.853388 s ] [ CPU TIME: 3066.031876 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Saved determinants 1
|
||
|
|
Wall time: 0:02:31
|
||
|
|
|