266 lines
12 KiB
Plaintext
266 lines
12 KiB
Plaintext
Date: 26/01/2021 06:48:05
|
|
===============
|
|
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 : CBD_D2h
|
|
|
|
|
|
Task server running : tcp://172.28.0.97:41279
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.041168 s ] [ CPU TIME: 0.030731 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017395 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.056840 s ] [ CPU TIME: 0.031172 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.068277 s ] [ CPU TIME: 0.032049 s ] <<<<< ..
|
|
|
|
* mo_num 128
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017597 GB ] [ VIRT MEM : 0.204060 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.077389 s ] [ CPU TIME: 0.032999 s ] <<<<< ..
|
|
|
|
Read mo_occ
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.927559 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.134558 s ] [ CPU TIME: 1.881982 s ] <<<<< ..
|
|
|
|
* Number of virtual MOs 0
|
|
Virtual MOs:
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.927559 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.160326 s ] [ CPU TIME: 3.374371 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
* mo_label Canonical
|
|
* Number of determinants 15368193
|
|
* Dimension of the psi arrays 15368193
|
|
* N_int 2
|
|
Read psi_det
|
|
* Number of unique beta determinants 1350769
|
|
* Number of unique alpha determinants 1350769
|
|
Read psi_coef 15368193 2
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.175465 GB ] [ VIRT MEM : 9.171120 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 228.187202 s ] [ CPU TIME: 6066.834491 s ] <<<<< ..
|
|
|
|
* Number of active MOs 124
|
|
* Number of core MOs 4
|
|
* Number of inactive MOs 0
|
|
Core MOs:
|
|
1 2 3 4
|
|
Active MOs:
|
|
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
|
|
113 114 115 116 117 118
|
|
119 120 121 122 123 124
|
|
125 126 127 128
|
|
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
|
|
115 116 117 118 119 120
|
|
121 122 123 124 125 126
|
|
127 128
|
|
|
|
.. >>>>> [ RES MEM : 4.175892 GB ] [ VIRT MEM : 9.171120 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 228.216174 s ] [ CPU TIME: 6068.887976 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 1.9849340311 9.9849340311
|
|
6 1.9806456598 11.9655796909
|
|
7 1.9785940621 13.9441737530
|
|
8 1.9757939964 15.9199677494
|
|
9 1.9750165979 17.8949843473
|
|
10 1.9713603658 19.8663447131
|
|
11 1.9645883006 21.8309330137
|
|
12 1.9638167283 23.7947497421
|
|
13 1.9386547210 25.7334044631
|
|
14 1.4515803892 27.1849848523
|
|
15 0.5293393667 27.7143242190
|
|
16 0.0472336606 27.7615578796
|
|
17 0.0247591207 27.7863170003
|
|
18 0.0196552259 27.8059722263
|
|
19 0.0161131148 27.8220853411
|
|
20 0.0149939185 27.8370792596
|
|
21 0.0145398685 27.8516191281
|
|
22 0.0128142572 27.8644333853
|
|
23 0.0121558403 27.8765892256
|
|
24 0.0090889469 27.8856781725
|
|
25 0.0074911136 27.8931692860
|
|
26 0.0071775013 27.9003467874
|
|
27 0.0067804847 27.9071272721
|
|
28 0.0065597323 27.9136870044
|
|
29 0.0064966271 27.9201836314
|
|
30 0.0064215156 27.9266051471
|
|
31 0.0060408922 27.9326460393
|
|
32 0.0053412905 27.9379873298
|
|
33 0.0045904014 27.9425777312
|
|
34 0.0044180199 27.9469957511
|
|
35 0.0041156513 27.9511114023
|
|
36 0.0035610264 27.9546724287
|
|
37 0.0030847161 27.9577571448
|
|
38 0.0029380716 27.9606952164
|
|
39 0.0027471411 27.9634423575
|
|
40 0.0027092500 27.9661516074
|
|
41 0.0025153948 27.9686670023
|
|
42 0.0021801418 27.9708471441
|
|
43 0.0021754874 27.9730226315
|
|
44 0.0017603216 27.9747829531
|
|
45 0.0017516063 27.9765345594
|
|
46 0.0016081038 27.9781426632
|
|
47 0.0014911810 27.9796338442
|
|
48 0.0013671182 27.9810009623
|
|
49 0.0012733639 27.9822743263
|
|
50 0.0011001559 27.9833744822
|
|
51 0.0010634642 27.9844379464
|
|
52 0.0009962287 27.9854341751
|
|
53 0.0008252644 27.9862594395
|
|
54 0.0008088989 27.9870683384
|
|
55 0.0008087151 27.9878770534
|
|
56 0.0007897563 27.9886668098
|
|
57 0.0007031746 27.9893699844
|
|
58 0.0006185221 27.9899885064
|
|
59 0.0005230395 27.9905115459
|
|
60 0.0005183597 27.9910299056
|
|
61 0.0004796730 27.9915095786
|
|
62 0.0004743656 27.9919839442
|
|
63 0.0004625790 27.9924465232
|
|
64 0.0004582674 27.9929047906
|
|
65 0.0004360991 27.9933408897
|
|
66 0.0003595275 27.9937004172
|
|
67 0.0003559629 27.9940563802
|
|
68 0.0003144066 27.9943707867
|
|
69 0.0003091564 27.9946799431
|
|
70 0.0003086697 27.9949886128
|
|
71 0.0003030672 27.9952916800
|
|
72 0.0002956470 27.9955873270
|
|
73 0.0002760834 27.9958634104
|
|
74 0.0002510917 27.9961145021
|
|
75 0.0002458464 27.9963603485
|
|
76 0.0002330422 27.9965933906
|
|
77 0.0002056802 27.9967990708
|
|
78 0.0001901702 27.9969892410
|
|
79 0.0001625732 27.9971518142
|
|
80 0.0001543679 27.9973061821
|
|
81 0.0001539063 27.9974600884
|
|
82 0.0001478923 27.9976079807
|
|
83 0.0001388951 27.9977468758
|
|
84 0.0001373429 27.9978842187
|
|
85 0.0001328704 27.9980170891
|
|
86 0.0001315453 27.9981486344
|
|
87 0.0001291805 27.9982778149
|
|
88 0.0001097084 27.9983875233
|
|
89 0.0001061765 27.9984936998
|
|
90 0.0001054790 27.9985991789
|
|
91 0.0001019147 27.9987010936
|
|
92 0.0000814174 27.9987825110
|
|
93 0.0000769252 27.9988594362
|
|
94 0.0000747426 27.9989341788
|
|
95 0.0000699717 27.9990041505
|
|
96 0.0000650576 27.9990692081
|
|
97 0.0000636174 27.9991328255
|
|
98 0.0000601184 27.9991929439
|
|
99 0.0000569010 27.9992498449
|
|
100 0.0000469082 27.9992967530
|
|
101 0.0000466334 27.9993433865
|
|
102 0.0000457545 27.9993891410
|
|
103 0.0000439172 27.9994330583
|
|
104 0.0000428909 27.9994759492
|
|
105 0.0000397074 27.9995156566
|
|
106 0.0000387635 27.9995544201
|
|
107 0.0000379944 27.9995924145
|
|
108 0.0000374945 27.9996299090
|
|
109 0.0000373104 27.9996672195
|
|
110 0.0000343759 27.9997015953
|
|
111 0.0000311457 27.9997327410
|
|
112 0.0000309923 27.9997637333
|
|
113 0.0000293992 27.9997931325
|
|
114 0.0000243848 27.9998175173
|
|
115 0.0000243205 27.9998418378
|
|
116 0.0000232356 27.9998650734
|
|
117 0.0000230269 27.9998881003
|
|
118 0.0000226206 27.9999107209
|
|
119 0.0000188267 27.9999295476
|
|
120 0.0000131471 27.9999426947
|
|
121 0.0000123954 27.9999550901
|
|
122 0.0000101650 27.9999652550
|
|
123 0.0000073405 27.9999725955
|
|
124 0.0000068628 27.9999794583
|
|
125 0.0000056789 27.9999851372
|
|
126 0.0000053217 27.9999904588
|
|
127 0.0000050521 27.9999955109
|
|
128 0.0000044891 28.0000000000
|
|
======== ================ ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 4.184906 GB ] [ VIRT MEM : 9.261234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 228.362749 s ] [ CPU TIME: 6079.252729 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 4.184906 GB ] [ VIRT MEM : 9.261234 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 228.363610 s ] [ CPU TIME: 6079.313480 s ] <<<<< ..
|
|
|
|
* Saved determinants 1
|
|
Wall time: 0:03:54
|
|
|