246 lines
11 KiB
Plaintext
246 lines
11 KiB
Plaintext
|
Date: 04/11/2020 02:17:08
|
||
|
|
===============
|
||
|
|
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://172.28.1.77:41279
|
||
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.043593 s ] [ CPU TIME: 0.032581 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.047949 s ] [ CPU TIME: 0.033270 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017426 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.060950 s ] [ CPU TIME: 0.034646 s ] <<<<< ..
|
||
|
|
|
||
|
|
* mo_num 114
|
||
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.017628 GB ] [ VIRT MEM : 0.201935 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.083870 s ] [ CPU TIME: 0.036039 s ] <<<<< ..
|
||
|
|
|
||
|
|
Read mo_occ
|
||
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.133769 s ] [ CPU TIME: 1.565361 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
Virtual MOs:
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.921257 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 0.155894 s ] [ CPU TIME: 2.802067 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 1259597
|
||
|
|
* Number of unique alpha determinants 1295287
|
||
|
|
Read psi_coef 10485760 1
|
||
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.223667 GB ] [ VIRT MEM : 7.253643 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 108.276166 s ] [ CPU TIME: 2380.453920 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 : 2.223824 GB ] [ VIRT MEM : 7.253643 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 108.295386 s ] [ CPU TIME: 2381.818280 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 1.9881956947 13.9881956947
|
||
|
|
8 1.9856566756 15.9738523704
|
||
|
|
9 1.9856319573 17.9594843277
|
||
|
|
10 1.9816266076 19.9411109352
|
||
|
|
11 1.9816064237 21.9227173590
|
||
|
|
12 1.9797245726 23.9024419315
|
||
|
|
13 1.9788414292 25.8812833607
|
||
|
|
14 1.9768374819 27.8581208426
|
||
|
|
15 1.9768163311 29.8349371737
|
||
|
|
16 1.9745588015 31.8094959753
|
||
|
|
17 1.9736737774 33.7831697527
|
||
|
|
18 1.9736734179 35.7568431705
|
||
|
|
19 1.9698296632 37.7266728337
|
||
|
|
20 1.9364558429 39.6631286766
|
||
|
|
21 1.9316184330 41.5947471097
|
||
|
|
22 0.0571051254 41.6518522351
|
||
|
|
23 0.0534801456 41.7053323807
|
||
|
|
24 0.0192525193 41.7245849000
|
||
|
|
25 0.0145494623 41.7391343624
|
||
|
|
26 0.0145333508 41.7536677132
|
||
|
|
27 0.0144651313 41.7681328445
|
||
|
|
28 0.0144647002 41.7825975446
|
||
|
|
29 0.0127134024 41.7953109470
|
||
|
|
30 0.0125664377 41.8078773847
|
||
|
|
31 0.0108422255 41.8187196102
|
||
|
|
32 0.0108387560 41.8295583662
|
||
|
|
33 0.0103388527 41.8398972189
|
||
|
|
34 0.0103373451 41.8502345640
|
||
|
|
35 0.0099067367 41.8601413007
|
||
|
|
36 0.0085626008 41.8687039015
|
||
|
|
37 0.0067200296 41.8754239310
|
||
|
|
38 0.0066349967 41.8820589277
|
||
|
|
39 0.0054275445 41.8874864722
|
||
|
|
40 0.0053575573 41.8928440295
|
||
|
|
41 0.0051525195 41.8979965491
|
||
|
|
42 0.0051106159 41.9031071650
|
||
|
|
43 0.0050934995 41.9082006644
|
||
|
|
44 0.0048971233 41.9130977877
|
||
|
|
45 0.0048941153 41.9179919030
|
||
|
|
46 0.0046505203 41.9226424233
|
||
|
|
47 0.0046496233 41.9272920466
|
||
|
|
48 0.0043737431 41.9316657898
|
||
|
|
49 0.0037828568 41.9354486466
|
||
|
|
50 0.0037744913 41.9392231379
|
||
|
|
51 0.0033352833 41.9425584212
|
||
|
|
52 0.0033326835 41.9458911047
|
||
|
|
53 0.0029034487 41.9487945535
|
||
|
|
54 0.0029007761 41.9516953296
|
||
|
|
55 0.0027245698 41.9544198994
|
||
|
|
56 0.0026867029 41.9571066023
|
||
|
|
57 0.0022170265 41.9593236288
|
||
|
|
58 0.0022084478 41.9615320766
|
||
|
|
59 0.0022066070 41.9637386836
|
||
|
|
60 0.0020708680 41.9658095516
|
||
|
|
61 0.0020702782 41.9678798298
|
||
|
|
62 0.0019201756 41.9698000054
|
||
|
|
63 0.0017483698 41.9715483753
|
||
|
|
64 0.0016346882 41.9731830635
|
||
|
|
65 0.0013766687 41.9745597322
|
||
|
|
66 0.0013748641 41.9759345963
|
||
|
|
67 0.0012492975 41.9771838938
|
||
|
|
68 0.0012442312 41.9784281250
|
||
|
|
69 0.0012437563 41.9796718813
|
||
|
|
70 0.0010994797 41.9807713610
|
||
|
|
71 0.0010585534 41.9818299144
|
||
|
|
72 0.0010572459 41.9828871603
|
||
|
|
73 0.0010381677 41.9839253280
|
||
|
|
74 0.0009965567 41.9849218847
|
||
|
|
75 0.0009081452 41.9858300299
|
||
|
|
76 0.0009077512 41.9867377811
|
||
|
|
77 0.0007481995 41.9874859806
|
||
|
|
78 0.0007479745 41.9882339551
|
||
|
|
79 0.0007245871 41.9889585422
|
||
|
|
80 0.0007239607 41.9896825029
|
||
|
|
81 0.0006618569 41.9903443598
|
||
|
|
82 0.0006472138 41.9909915736
|
||
|
|
83 0.0005941205 41.9915856941
|
||
|
|
84 0.0005939940 41.9921796882
|
||
|
|
85 0.0005747611 41.9927544492
|
||
|
|
86 0.0005578882 41.9933123374
|
||
|
|
87 0.0004547177 41.9937670551
|
||
|
|
88 0.0004545814 41.9942216365
|
||
|
|
89 0.0004264519 41.9946480885
|
||
|
|
90 0.0004264355 41.9950745239
|
||
|
|
91 0.0004251563 41.9954996803
|
||
|
|
92 0.0004226052 41.9959222855
|
||
|
|
93 0.0003865003 41.9963087858
|
||
|
|
94 0.0003862461 41.9966950319
|
||
|
|
95 0.0003786312 41.9970736630
|
||
|
|
96 0.0003009726 41.9973746356
|
||
|
|
97 0.0003007787 41.9976754144
|
||
|
|
98 0.0002687049 41.9979441193
|
||
|
|
99 0.0002369970 41.9981811163
|
||
|
|
100 0.0002367894 41.9984179057
|
||
|
|
101 0.0002179617 41.9986358674
|
||
|
|
102 0.0001947149 41.9988305823
|
||
|
|
103 0.0001318698 41.9989624522
|
||
|
|
104 0.0001315909 41.9990940431
|
||
|
|
105 0.0001309663 41.9992250094
|
||
|
|
106 0.0001306482 41.9993556576
|
||
|
|
107 0.0001029785 41.9994586360
|
||
|
|
108 0.0000997350 41.9995583711
|
||
|
|
109 0.0000994829 41.9996578540
|
||
|
|
110 0.0000982412 41.9997560952
|
||
|
|
111 0.0000979540 41.9998540492
|
||
|
|
112 0.0000677133 41.9999217626
|
||
|
|
113 0.0000510740 41.9999728365
|
||
|
|
114 0.0000271635 42.0000000000
|
||
|
|
======== ================ ================
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.228527 GB ] [ VIRT MEM : 7.343735 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 108.334363 s ] [ CPU TIME: 2384.578196 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 2.228527 GB ] [ VIRT MEM : 7.343735 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 108.335462 s ] [ CPU TIME: 2384.656095 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Saved determinants 1
|
||
|
|
Wall time: 0:01:54
|
||
|
|
|