228 lines
10 KiB
Plaintext
228 lines
10 KiB
Plaintext
Date: 27/10/2020 21:57:29
|
|
===============
|
|
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 : cyclopentadiene
|
|
|
|
|
|
Task server running : tcp://172.28.0.116:41279
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.009018 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.029055 s ] [ CPU TIME: 0.020094 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.031117 s ] [ CPU TIME: 0.020729 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.067474 s ] [ CPU TIME: 0.022019 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137962 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.068069 s ] [ CPU TIME: 0.022432 s ] <<<<< ..
|
|
|
|
* mo_num 100
|
|
Read mo_occ
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.124769 s ] [ CPU TIME: 1.046986 s ] <<<<< ..
|
|
|
|
* Number of virtual MOs 0
|
|
Virtual MOs:
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.011055 GB ] [ VIRT MEM : 4.857159 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.151372 s ] [ CPU TIME: 2.610340 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 1083740
|
|
* Number of unique alpha determinants 1067488
|
|
Read psi_coef 10485760 1
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.216171 GB ] [ VIRT MEM : 7.190525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 127.701055 s ] [ CPU TIME: 2876.079809 s ] <<<<< ..
|
|
|
|
* Number of active MOs 95
|
|
* 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 91 92 93 94 95
|
|
96 97 98 99 100
|
|
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
|
|
|
|
.. >>>>> [ RES MEM : 2.216400 GB ] [ VIRT MEM : 7.190525 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 127.705239 s ] [ CPU TIME: 2876.378051 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 1.9872466433 11.9872466433
|
|
7 1.9839984426 13.9712450859
|
|
8 1.9839305751 15.9551756610
|
|
9 1.9792935921 17.9344692531
|
|
10 1.9787900505 19.9132593036
|
|
11 1.9779296828 21.8911889864
|
|
12 1.9755025700 23.8666915564
|
|
13 1.9746869302 25.8413784866
|
|
14 1.9720610241 27.8134395107
|
|
15 1.9712800265 29.7847195372
|
|
16 1.9703004676 31.7550200048
|
|
17 1.9519512795 33.7069712843
|
|
18 1.9181302819 35.6251015662
|
|
19 0.0698944163 35.6949959825
|
|
20 0.0377942103 35.7327901929
|
|
21 0.0178380703 35.7506282632
|
|
22 0.0167374276 35.7673656908
|
|
23 0.0146214889 35.7819871797
|
|
24 0.0143899731 35.7963771528
|
|
25 0.0133354258 35.8097125786
|
|
26 0.0127031728 35.8224157514
|
|
27 0.0121512411 35.8345669924
|
|
28 0.0118878492 35.8464548416
|
|
29 0.0111932922 35.8576481338
|
|
30 0.0105752597 35.8682233935
|
|
31 0.0100087735 35.8782321670
|
|
32 0.0069661042 35.8851982712
|
|
33 0.0061645869 35.8913628581
|
|
34 0.0060545232 35.8974173813
|
|
35 0.0060330677 35.9034504490
|
|
36 0.0058302402 35.9092806892
|
|
37 0.0058286297 35.9151093189
|
|
38 0.0056084518 35.9207177706
|
|
39 0.0052952110 35.9260129816
|
|
40 0.0052911851 35.9313041667
|
|
41 0.0048580689 35.9361622356
|
|
42 0.0042755481 35.9404377838
|
|
43 0.0036558003 35.9440935841
|
|
44 0.0035992463 35.9476928303
|
|
45 0.0032255716 35.9509184020
|
|
46 0.0030011537 35.9539195557
|
|
47 0.0029723923 35.9568919480
|
|
48 0.0026491127 35.9595410607
|
|
49 0.0024994329 35.9620404935
|
|
50 0.0023798736 35.9644203671
|
|
51 0.0022027313 35.9666230984
|
|
52 0.0020581008 35.9686811992
|
|
53 0.0019119566 35.9705931558
|
|
54 0.0019106835 35.9725038393
|
|
55 0.0018166123 35.9743204516
|
|
56 0.0015773809 35.9758978325
|
|
57 0.0015267879 35.9774246204
|
|
58 0.0013004834 35.9787251038
|
|
59 0.0012783777 35.9800034814
|
|
60 0.0011810407 35.9811845222
|
|
61 0.0011079420 35.9822924642
|
|
62 0.0010253318 35.9833177960
|
|
63 0.0009744964 35.9842922924
|
|
64 0.0009650548 35.9852573472
|
|
65 0.0009522684 35.9862096156
|
|
66 0.0009229587 35.9871325744
|
|
67 0.0009027132 35.9880352876
|
|
68 0.0008845125 35.9889198001
|
|
69 0.0008019828 35.9897217829
|
|
70 0.0007945255 35.9905163084
|
|
71 0.0007429786 35.9912592870
|
|
72 0.0006831247 35.9919424117
|
|
73 0.0006627344 35.9926051461
|
|
74 0.0006096154 35.9932147616
|
|
75 0.0005750373 35.9937897988
|
|
76 0.0004741609 35.9942639597
|
|
77 0.0004663669 35.9947303266
|
|
78 0.0004641065 35.9951944331
|
|
79 0.0004388852 35.9956333183
|
|
80 0.0004160877 35.9960494060
|
|
81 0.0004058188 35.9964552249
|
|
82 0.0003378777 35.9967931026
|
|
83 0.0003254973 35.9971185999
|
|
84 0.0003126131 35.9974312130
|
|
85 0.0003028495 35.9977340625
|
|
86 0.0002587430 35.9979928056
|
|
87 0.0002552883 35.9982480939
|
|
88 0.0002459312 35.9984940251
|
|
89 0.0002266067 35.9987206317
|
|
90 0.0001675511 35.9988881828
|
|
91 0.0001561529 35.9990443357
|
|
92 0.0001373434 35.9991816791
|
|
93 0.0001303825 35.9993120616
|
|
94 0.0001227393 35.9994348009
|
|
95 0.0001183153 35.9995531163
|
|
96 0.0001170066 35.9996701229
|
|
97 0.0001014592 35.9997715821
|
|
98 0.0000803860 35.9998519680
|
|
99 0.0000784599 35.9999304279
|
|
100 0.0000695721 36.0000000000
|
|
======== ================ ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 2.220703 GB ] [ VIRT MEM : 7.280701 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 127.734267 s ] [ CPU TIME: 2878.432590 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 2.220703 GB ] [ VIRT MEM : 7.280701 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 127.735289 s ] [ CPU TIME: 2878.504576 s ] <<<<< ..
|
|
|
|
* Saved determinants 1
|
|
Wall time: 0:02:12
|
|
|