Inv_test/result_psi4_a1e-08-m0-N1-l1-in.csv
2024-02-17 23:48:28 -05:00

18 KiB

1meshnlunixyzrpsi4ipsi4rpsi4_wlipsi4_wlrpsi4_erripsi4_errrpsi4_rel_erripsi4_rel_err
2Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
3Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
4Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
5Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
6Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
7Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
8Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
9Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
10Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
11Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
12Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
13Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
14Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
15Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
16Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
17Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
18Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
19Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
20Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
21Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
22Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
23Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
24Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
25Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
26Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
27Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
28Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
29Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
30Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
31Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
32Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
33Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
34Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
35Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
36Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
37Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
38Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
39Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
40Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
41Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
42Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
43Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
44Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
45Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
46Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
47Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
48Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
49Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
50Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
51Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
52Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
53Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
54Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
55Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
56Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
57Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
58Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
59Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
60Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
61Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
62Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
63Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
64Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
65Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
66Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
67Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
68Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
69Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
70Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
71Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
72Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
73Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
74Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
75Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
76Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
77Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
78Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
79Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
80Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
81Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
82Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
83Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
84Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
85Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
86Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
87Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
88Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
89Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
90Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
91Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
92Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
93Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
94Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
95Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
96Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
97Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
98Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
99Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
100Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan
101Shell100-0.41.420.33-1.86556646919072e-07-5.84588841217985e-08-3.2781877805425257e-100.0-1.8622882814101776e-07-5.84588841217985e-08568.0846876630042nan
102Shell101-0.41.420.33-1.31939189423793e-07-6.96903877005461e-11-3.2781877805425257e-100.0-1.3161137064573876e-07-6.96903877005461e-11401.47599666776154nan
103Shell102-0.41.420.33-1.31130700381839e-07-1.35578548976127e-12-3.2781877805425257e-100.0-1.3080288160378475e-07-1.35578548976127e-12399.0097284242132nan
104Shell200-0.41.420.33-1.31151216404975e-075.79904482209617e-11-3.2781877805425257e-100.0-1.3082339762692076e-075.79904482209617e-11399.0723118529533nan
105Shell201-0.41.420.33-1.31136820796148e-071.33650798318306e-14-3.2781877805425257e-100.0-1.3080900201809376e-071.33650798318306e-14399.02839853928515nan
106Shell202-0.41.420.33-1.31136434524097e-07-1.03627184702358e-13-3.2781877805425257e-100.0-1.3080861574604277e-07-1.03627184702358e-13399.02722022957nan
107Shell400-0.41.420.33-1.31136788999847e-072.58347911876755e-14-3.2781877805425257e-100.0-1.3080897022179276e-072.58347911876755e-14399.02830154575355nan
108Shell401-0.41.420.33-1.31136553410306e-072.23286149795941e-13-3.2781877805425257e-100.0-1.3080873463225176e-072.23286149795941e-13399.0275828878951nan
109Shell402-0.41.420.33-1.3113775404131e-07-1.7739861346855e-13-3.2781877805425257e-100.0-1.3080993526325577e-07-1.7739861346855e-13399.0312453718173nan