Inv_test/results/result_psi4_a1e-08-m0-N2-l1-out.csv
2024-02-17 23:57:09 -05:00

8.8 KiB

1meshnlunixyzrpsi4ipsi4rpsi4_wlipsi4_wlrpsi4_erripsi4_errrpsi4_rel_erripsi4_rel_err
2Shell100-0.41.420.33-0.0001252619206645821.30591443616792e-08-2.580937926019413e-120.0-0.000125261918083644071.30591443616792e-0848533487.311272085nan
3Shell101-0.41.420.33-0.0001254639798608751.33686901846903e-10-2.580937926019413e-120.0-0.000125463977279937071.33686901846903e-1048611776.36822923nan
4Shell102-0.41.420.33-0.0001254631087730789.64067722048054e-13-2.580937926019413e-120.0-0.000125463106192140079.64067722048054e-1348611438.85999697nan
5Shell200-0.41.420.33-0.000125463149928234-2.1966887079881e-11-2.580937926019413e-120.0-0.00012546314734729607-2.1966887079881e-1148611454.80581092nan
6Shell201-0.41.420.33-0.000125463114441993.78571428460662e-14-2.580937926019413e-120.0-0.000125463111861052083.78571428460662e-1448611441.056451194nan
7Shell202-0.41.420.33-0.0001254631125021632.33982378797588e-14-2.580937926019413e-120.0-0.000125463109921225062.33982378797588e-1448611440.30485349nan
8Shell400-0.41.420.33-0.0001254631143768015.53148929531199e-14-2.580937926019413e-120.0-0.000125463111795863075.53148929531199e-1448611441.031193316nan
9Shell401-0.41.420.33-0.0001254631139849062.06413204640953e-13-2.580937926019413e-120.0-0.000125463111403968062.06413204640953e-1348611440.87935122nan
10Shell402-0.41.420.33-0.0001254631146296859.87715988072421e-13-2.580937926019413e-120.0-0.000125463112048747079.87715988072421e-1348611441.129174754nan
11Shell100-0.41.420.33-0.0001252619206645821.30591443616792e-08-2.580937926019413e-120.0-0.000125261918083644071.30591443616792e-0848533487.311272085nan
12Shell101-0.41.420.33-0.0001254639798608751.33686901846903e-10-2.580937926019413e-120.0-0.000125463977279937071.33686901846903e-1048611776.36822923nan
13Shell102-0.41.420.33-0.0001254631087730789.64067722048054e-13-2.580937926019413e-120.0-0.000125463106192140079.64067722048054e-1348611438.85999697nan
14Shell200-0.41.420.33-0.000125463149928234-2.1966887079881e-11-2.580937926019413e-120.0-0.00012546314734729607-2.1966887079881e-1148611454.80581092nan
15Shell201-0.41.420.33-0.000125463114441993.78571428460662e-14-2.580937926019413e-120.0-0.000125463111861052083.78571428460662e-1448611441.056451194nan
16Shell202-0.41.420.33-0.0001254631125021632.33982378797588e-14-2.580937926019413e-120.0-0.000125463109921225062.33982378797588e-1448611440.30485349nan
17Shell400-0.41.420.33-0.0001254631143768015.53148929531199e-14-2.580937926019413e-120.0-0.000125463111795863075.53148929531199e-1448611441.031193316nan
18Shell401-0.41.420.33-0.0001254631139849062.06413204640953e-13-2.580937926019413e-120.0-0.000125463111403968062.06413204640953e-1348611440.87935122nan
19Shell402-0.41.420.33-0.0001254631146296859.87715988072421e-13-2.580937926019413e-120.0-0.000125463112048747079.87715988072421e-1348611441.129174754nan
20Shell100-0.41.420.33-0.0001252619206645821.30591443616792e-08-2.580937926019413e-120.0-0.000125261918083644071.30591443616792e-0848533487.311272085nan
21Shell101-0.41.420.33-0.0001254639798608751.33686901846903e-10-2.580937926019413e-120.0-0.000125463977279937071.33686901846903e-1048611776.36822923nan
22Shell102-0.41.420.33-0.0001254631087730789.64067722048054e-13-2.580937926019413e-120.0-0.000125463106192140079.64067722048054e-1348611438.85999697nan
23Shell200-0.41.420.33-0.000125463149928234-2.1966887079881e-11-2.580937926019413e-120.0-0.00012546314734729607-2.1966887079881e-1148611454.80581092nan
24Shell201-0.41.420.33-0.000125463114441993.78571428460662e-14-2.580937926019413e-120.0-0.000125463111861052083.78571428460662e-1448611441.056451194nan
25Shell202-0.41.420.33-0.0001254631125021632.33982378797588e-14-2.580937926019413e-120.0-0.000125463109921225062.33982378797588e-1448611440.30485349nan
26Shell400-0.41.420.33-0.0001254631143768015.53148929531199e-14-2.580937926019413e-120.0-0.000125463111795863075.53148929531199e-1448611441.031193316nan
27Shell401-0.41.420.33-0.0001254631139849062.06413204640953e-13-2.580937926019413e-120.0-0.000125463111403968062.06413204640953e-1348611440.87935122nan
28Shell402-0.41.420.33-0.0001254631146296859.87715988072421e-13-2.580937926019413e-120.0-0.000125463112048747079.87715988072421e-1348611441.129174754nan
29Shell100-0.41.420.33-0.0001252619206645821.30591443616792e-08-2.580937926019413e-120.0-0.000125261918083644071.30591443616792e-0848533487.311272085nan
30Shell101-0.41.420.33-0.0001254639798608751.33686901846903e-10-2.580937926019413e-120.0-0.000125463977279937071.33686901846903e-1048611776.36822923nan
31Shell102-0.41.420.33-0.0001254631087730789.64067722048054e-13-2.580937926019413e-120.0-0.000125463106192140079.64067722048054e-1348611438.85999697nan
32Shell200-0.41.420.33-0.000125463149928234-2.1966887079881e-11-2.580937926019413e-120.0-0.00012546314734729607-2.1966887079881e-1148611454.80581092nan
33Shell201-0.41.420.33-0.000125463114441993.78571428460662e-14-2.580937926019413e-120.0-0.000125463111861052083.78571428460662e-1448611441.056451194nan
34Shell202-0.41.420.33-0.0001254631125021632.33982378797588e-14-2.580937926019413e-120.0-0.000125463109921225062.33982378797588e-1448611440.30485349nan
35Shell400-0.41.420.33-0.0001254631143768015.53148929531199e-14-2.580937926019413e-120.0-0.000125463111795863075.53148929531199e-1448611441.031193316nan
36Shell401-0.41.420.33-0.0001254631139849062.06413204640953e-13-2.580937926019413e-120.0-0.000125463111403968062.06413204640953e-1348611440.87935122nan
37Shell402-0.41.420.33-0.0001254631146296859.87715988072421e-13-2.580937926019413e-120.0-0.000125463112048747079.87715988072421e-1348611441.129174754nan
38Shell100-0.41.420.33-0.0001252619206645821.30591443616792e-08-2.580937926019413e-120.0-0.000125261918083644071.30591443616792e-0848533487.311272085nan
39Shell101-0.41.420.33-0.0001254639798608751.33686901846903e-10-2.580937926019413e-120.0-0.000125463977279937071.33686901846903e-1048611776.36822923nan
40Shell102-0.41.420.33-0.0001254631087730789.64067722048054e-13-2.580937926019413e-120.0-0.000125463106192140079.64067722048054e-1348611438.85999697nan
41Shell200-0.41.420.33-0.000125463149928234-2.1966887079881e-11-2.580937926019413e-120.0-0.00012546314734729607-2.1966887079881e-1148611454.80581092nan
42Shell201-0.41.420.33-0.000125463114441993.78571428460662e-14-2.580937926019413e-120.0-0.000125463111861052083.78571428460662e-1448611441.056451194nan
43Shell202-0.41.420.33-0.0001254631125021632.33982378797588e-14-2.580937926019413e-120.0-0.000125463109921225062.33982378797588e-1448611440.30485349nan
44Shell400-0.41.420.33-0.0001254631143768015.53148929531199e-14-2.580937926019413e-120.0-0.000125463111795863075.53148929531199e-1448611441.031193316nan
45Shell401-0.41.420.33-0.0001254631139849062.06413204640953e-13-2.580937926019413e-120.0-0.000125463111403968062.06413204640953e-1348611440.87935122nan
46Shell402-0.41.420.33-0.0001254631146296859.87715988072421e-13-2.580937926019413e-120.0-0.000125463112048747079.87715988072421e-1348611441.129174754nan
47Shell100-0.41.420.33-0.0001252619206645821.30591443616792e-08-2.580937926019413e-120.0-0.000125261918083644071.30591443616792e-0848533487.311272085nan
48Shell101-0.41.420.33-0.0001254639798608751.33686901846903e-10-2.580937926019413e-120.0-0.000125463977279937071.33686901846903e-1048611776.36822923nan
49Shell102-0.41.420.33-0.0001254631087730789.64067722048054e-13-2.580937926019413e-120.0-0.000125463106192140079.64067722048054e-1348611438.85999697nan
50Shell200-0.41.420.33-0.000125463149928234-2.1966887079881e-11-2.580937926019413e-120.0-0.00012546314734729607-2.1966887079881e-1148611454.80581092nan
51Shell201-0.41.420.33-0.000125463114441993.78571428460662e-14-2.580937926019413e-120.0-0.000125463111861052083.78571428460662e-1448611441.056451194nan
52Shell202-0.41.420.33-0.0001254631125021632.33982378797588e-14-2.580937926019413e-120.0-0.000125463109921225062.33982378797588e-1448611440.30485349nan
53Shell400-0.41.420.33-0.0001254631143768015.53148929531199e-14-2.580937926019413e-120.0-0.000125463111795863075.53148929531199e-1448611441.031193316nan
54Shell401-0.41.420.33-0.0001254631139849062.06413204640953e-13-2.580937926019413e-120.0-0.000125463111403968062.06413204640953e-1348611440.87935122nan
55Shell402-0.41.420.33-0.0001254631146296859.87715988072421e-13-2.580937926019413e-120.0-0.000125463112048747079.87715988072421e-1348611441.129174754nan