Inv_test/result_psi4_a1e-08-m0-N3-l1-in.csv
2024-02-17 23:48:28 -05:00

8.5 KiB

1meshnlunixyzrpsi4ipsi4rpsi4_wlipsi4_wlrpsi4_erripsi4_errrpsi4_rel_erripsi4_rel_err
2Shell100-0.41.420.331.72509253475194e-079.49626642782454e-085.32639198817873e-100.01.719766142763761e-079.49626642782454e-08322.87637608733456nan
3Shell101-0.41.420.332.10231540359698e-077.87550898486828e-115.32639198817873e-100.02.096989011608801e-077.87550898486828e-11393.6978382858058nan
4Shell102-0.41.420.332.12993706512716e-072.66098440886593e-125.32639198817873e-100.02.1246106731389812e-072.66098440886593e-12398.8836491670708nan
5Shell200-0.41.420.332.13101195855522e-07-9.39366957973953e-115.32639198817873e-100.02.1256855665670412e-07-9.39366957973953e-11399.08545433470505nan
6Shell201-0.41.420.332.13088655908532e-072.74595665064995e-145.32639198817873e-100.02.125560167097141e-072.74595665064995e-14399.0619112927775nan
7Shell202-0.41.420.332.13089438993967e-071.25346827938464e-135.32639198817873e-100.02.125567997951491e-071.25346827938464e-13399.06338149143494nan
8Shell400-0.41.420.332.13088699714765e-072.31027073210254e-145.32639198817873e-100.02.125560605159471e-072.31027073210254e-14399.0619935365048nan
9Shell401-0.41.420.332.130890246598e-071.0657061062646e-135.32639198817873e-100.02.1255638546098213e-071.0657061062646e-13399.0626036024476nan
10Shell402-0.41.420.332.13079676897082e-07-5.85565954769455e-135.32639198817873e-100.02.125470376982641e-07-5.85565954769455e-13399.04505370612236nan
11Shell100-0.41.420.331.72509253475194e-079.49626642782454e-085.32639198817873e-100.01.719766142763761e-079.49626642782454e-08322.87637608733456nan
12Shell101-0.41.420.332.10231540359698e-077.87550898486828e-115.32639198817873e-100.02.096989011608801e-077.87550898486828e-11393.6978382858058nan
13Shell102-0.41.420.332.12993706512716e-072.66098440886593e-125.32639198817873e-100.02.1246106731389812e-072.66098440886593e-12398.8836491670708nan
14Shell200-0.41.420.332.13101195855522e-07-9.39366957973953e-115.32639198817873e-100.02.1256855665670412e-07-9.39366957973953e-11399.08545433470505nan
15Shell201-0.41.420.332.13088655908532e-072.74595665064995e-145.32639198817873e-100.02.125560167097141e-072.74595665064995e-14399.0619112927775nan
16Shell202-0.41.420.332.13089438993967e-071.25346827938464e-135.32639198817873e-100.02.125567997951491e-071.25346827938464e-13399.06338149143494nan
17Shell400-0.41.420.332.13088699714765e-072.31027073210254e-145.32639198817873e-100.02.125560605159471e-072.31027073210254e-14399.0619935365048nan
18Shell401-0.41.420.332.130890246598e-071.0657061062646e-135.32639198817873e-100.02.1255638546098213e-071.0657061062646e-13399.0626036024476nan
19Shell402-0.41.420.332.13079676897082e-07-5.85565954769455e-135.32639198817873e-100.02.125470376982641e-07-5.85565954769455e-13399.04505370612236nan
20Shell100-0.41.420.331.72509253475194e-079.49626642782454e-085.32639198817873e-100.01.719766142763761e-079.49626642782454e-08322.87637608733456nan
21Shell101-0.41.420.332.10231540359698e-077.87550898486828e-115.32639198817873e-100.02.096989011608801e-077.87550898486828e-11393.6978382858058nan
22Shell102-0.41.420.332.12993706512716e-072.66098440886593e-125.32639198817873e-100.02.1246106731389812e-072.66098440886593e-12398.8836491670708nan
23Shell200-0.41.420.332.13101195855522e-07-9.39366957973953e-115.32639198817873e-100.02.1256855665670412e-07-9.39366957973953e-11399.08545433470505nan
24Shell201-0.41.420.332.13088655908532e-072.74595665064995e-145.32639198817873e-100.02.125560167097141e-072.74595665064995e-14399.0619112927775nan
25Shell202-0.41.420.332.13089438993967e-071.25346827938464e-135.32639198817873e-100.02.125567997951491e-071.25346827938464e-13399.06338149143494nan
26Shell400-0.41.420.332.13088699714765e-072.31027073210254e-145.32639198817873e-100.02.125560605159471e-072.31027073210254e-14399.0619935365048nan
27Shell401-0.41.420.332.130890246598e-071.0657061062646e-135.32639198817873e-100.02.1255638546098213e-071.0657061062646e-13399.0626036024476nan
28Shell402-0.41.420.332.13079676897082e-07-5.85565954769455e-135.32639198817873e-100.02.125470376982641e-07-5.85565954769455e-13399.04505370612236nan
29Shell100-0.41.420.331.72509253475194e-079.49626642782454e-085.32639198817873e-100.01.719766142763761e-079.49626642782454e-08322.87637608733456nan
30Shell101-0.41.420.332.10231540359698e-077.87550898486828e-115.32639198817873e-100.02.096989011608801e-077.87550898486828e-11393.6978382858058nan
31Shell102-0.41.420.332.12993706512716e-072.66098440886593e-125.32639198817873e-100.02.1246106731389812e-072.66098440886593e-12398.8836491670708nan
32Shell200-0.41.420.332.13101195855522e-07-9.39366957973953e-115.32639198817873e-100.02.1256855665670412e-07-9.39366957973953e-11399.08545433470505nan
33Shell201-0.41.420.332.13088655908532e-072.74595665064995e-145.32639198817873e-100.02.125560167097141e-072.74595665064995e-14399.0619112927775nan
34Shell202-0.41.420.332.13089438993967e-071.25346827938464e-135.32639198817873e-100.02.125567997951491e-071.25346827938464e-13399.06338149143494nan
35Shell400-0.41.420.332.13088699714765e-072.31027073210254e-145.32639198817873e-100.02.125560605159471e-072.31027073210254e-14399.0619935365048nan
36Shell401-0.41.420.332.130890246598e-071.0657061062646e-135.32639198817873e-100.02.1255638546098213e-071.0657061062646e-13399.0626036024476nan
37Shell402-0.41.420.332.13079676897082e-07-5.85565954769455e-135.32639198817873e-100.02.125470376982641e-07-5.85565954769455e-13399.04505370612236nan
38Shell100-0.41.420.331.72509253475194e-079.49626642782454e-085.32639198817873e-100.01.719766142763761e-079.49626642782454e-08322.87637608733456nan
39Shell101-0.41.420.332.10231540359698e-077.87550898486828e-115.32639198817873e-100.02.096989011608801e-077.87550898486828e-11393.6978382858058nan
40Shell102-0.41.420.332.12993706512716e-072.66098440886593e-125.32639198817873e-100.02.1246106731389812e-072.66098440886593e-12398.8836491670708nan
41Shell200-0.41.420.332.13101195855522e-07-9.39366957973953e-115.32639198817873e-100.02.1256855665670412e-07-9.39366957973953e-11399.08545433470505nan
42Shell201-0.41.420.332.13088655908532e-072.74595665064995e-145.32639198817873e-100.02.125560167097141e-072.74595665064995e-14399.0619112927775nan
43Shell202-0.41.420.332.13089438993967e-071.25346827938464e-135.32639198817873e-100.02.125567997951491e-071.25346827938464e-13399.06338149143494nan
44Shell400-0.41.420.332.13088699714765e-072.31027073210254e-145.32639198817873e-100.02.125560605159471e-072.31027073210254e-14399.0619935365048nan
45Shell401-0.41.420.332.130890246598e-071.0657061062646e-135.32639198817873e-100.02.1255638546098213e-071.0657061062646e-13399.0626036024476nan
46Shell402-0.41.420.332.13079676897082e-07-5.85565954769455e-135.32639198817873e-100.02.125470376982641e-07-5.85565954769455e-13399.04505370612236nan
47Shell100-0.41.420.331.72509253475194e-079.49626642782454e-085.32639198817873e-100.01.719766142763761e-079.49626642782454e-08322.87637608733456nan
48Shell101-0.41.420.332.10231540359698e-077.87550898486828e-115.32639198817873e-100.02.096989011608801e-077.87550898486828e-11393.6978382858058nan
49Shell102-0.41.420.332.12993706512716e-072.66098440886593e-125.32639198817873e-100.02.1246106731389812e-072.66098440886593e-12398.8836491670708nan
50Shell200-0.41.420.332.13101195855522e-07-9.39366957973953e-115.32639198817873e-100.02.1256855665670412e-07-9.39366957973953e-11399.08545433470505nan
51Shell201-0.41.420.332.13088655908532e-072.74595665064995e-145.32639198817873e-100.02.125560167097141e-072.74595665064995e-14399.0619112927775nan
52Shell202-0.41.420.332.13089438993967e-071.25346827938464e-135.32639198817873e-100.02.125567997951491e-071.25346827938464e-13399.06338149143494nan
53Shell400-0.41.420.332.13088699714765e-072.31027073210254e-145.32639198817873e-100.02.125560605159471e-072.31027073210254e-14399.0619935365048nan
54Shell401-0.41.420.332.130890246598e-071.0657061062646e-135.32639198817873e-100.02.1255638546098213e-071.0657061062646e-13399.0626036024476nan
55Shell402-0.41.420.332.13079676897082e-07-5.85565954769455e-135.32639198817873e-100.02.125470376982641e-07-5.85565954769455e-13399.04505370612236nan