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

8.8 KiB

1meshnlunixyzrpsi4ipsi4rpsi4_wlipsi4_wlrpsi4_erripsi4_errrpsi4_rel_erripsi4_rel_err
2Shell100-0.41.420.331.37161407703571e-071.91917417966632e-08-2.580937926019413e-120.01.3716398864149702e-071.91917417966632e-08-53145.0164913673nan
3Shell101-0.41.420.33-2.85833512229013e-092.49878228741638e-11-2.580937926019413e-120.0-2.8557541843641104e-092.49878228741638e-111106.4792204315224nan
4Shell102-0.41.420.33-1.13903228835147e-091.0116235829954e-12-2.580937926019413e-120.0-1.1364513504254506e-091.0116235829954e-12440.3249450397292nan
5Shell200-0.41.420.33-1.14017544306517e-09-2.07329410416348e-11-2.580937926019413e-120.0-1.1375945051391505e-09-2.07329410416348e-11440.76786724338825nan
6Shell201-0.41.420.33-1.14080694957664e-093.78930471057757e-14-2.580937926019413e-120.0-1.1382260116506206e-093.78930471057757e-14441.01254825841914nan
7Shell202-0.41.420.33-1.13886768578996e-092.33982862390082e-14-2.580937926019413e-120.0-1.1362867478639405e-092.33982862390082e-14440.2611687823265nan
8Shell400-0.41.420.33-1.14074232446451e-095.53151082125551e-14-2.580937926019413e-120.0-1.1381613865384906e-095.53151082125551e-14440.98750886809574nan
9Shell401-0.41.420.33-1.14035043436836e-092.06413216679396e-13-2.580937926019413e-120.0-1.1377694964423406e-092.06413216679396e-13440.8356686815499nan
10Shell402-0.41.420.33-1.14099522151895e-099.87716000967098e-13-2.580937926019413e-120.0-1.1384142835929306e-099.87716000967098e-13441.0854953604831nan
11Shell100-0.41.420.331.37161407703571e-071.91917417966632e-08-2.580937926019413e-120.01.3716398864149702e-071.91917417966632e-08-53145.0164913673nan
12Shell101-0.41.420.33-2.85833512229013e-092.49878228741638e-11-2.580937926019413e-120.0-2.8557541843641104e-092.49878228741638e-111106.4792204315224nan
13Shell102-0.41.420.33-1.13903228835147e-091.0116235829954e-12-2.580937926019413e-120.0-1.1364513504254506e-091.0116235829954e-12440.3249450397292nan
14Shell200-0.41.420.33-1.14017544306517e-09-2.07329410416348e-11-2.580937926019413e-120.0-1.1375945051391505e-09-2.07329410416348e-11440.76786724338825nan
15Shell201-0.41.420.33-1.14080694957664e-093.78930471057757e-14-2.580937926019413e-120.0-1.1382260116506206e-093.78930471057757e-14441.01254825841914nan
16Shell202-0.41.420.33-1.13886768578996e-092.33982862390082e-14-2.580937926019413e-120.0-1.1362867478639405e-092.33982862390082e-14440.2611687823265nan
17Shell400-0.41.420.33-1.14074232446451e-095.53151082125551e-14-2.580937926019413e-120.0-1.1381613865384906e-095.53151082125551e-14440.98750886809574nan
18Shell401-0.41.420.33-1.14035043436836e-092.06413216679396e-13-2.580937926019413e-120.0-1.1377694964423406e-092.06413216679396e-13440.8356686815499nan
19Shell402-0.41.420.33-1.14099522151895e-099.87716000967098e-13-2.580937926019413e-120.0-1.1384142835929306e-099.87716000967098e-13441.0854953604831nan
20Shell100-0.41.420.331.37161407703571e-071.91917417966632e-08-2.580937926019413e-120.01.3716398864149702e-071.91917417966632e-08-53145.0164913673nan
21Shell101-0.41.420.33-2.85833512229013e-092.49878228741638e-11-2.580937926019413e-120.0-2.8557541843641104e-092.49878228741638e-111106.4792204315224nan
22Shell102-0.41.420.33-1.13903228835147e-091.0116235829954e-12-2.580937926019413e-120.0-1.1364513504254506e-091.0116235829954e-12440.3249450397292nan
23Shell200-0.41.420.33-1.14017544306517e-09-2.07329410416348e-11-2.580937926019413e-120.0-1.1375945051391505e-09-2.07329410416348e-11440.76786724338825nan
24Shell201-0.41.420.33-1.14080694957664e-093.78930471057757e-14-2.580937926019413e-120.0-1.1382260116506206e-093.78930471057757e-14441.01254825841914nan
25Shell202-0.41.420.33-1.13886768578996e-092.33982862390082e-14-2.580937926019413e-120.0-1.1362867478639405e-092.33982862390082e-14440.2611687823265nan
26Shell400-0.41.420.33-1.14074232446451e-095.53151082125551e-14-2.580937926019413e-120.0-1.1381613865384906e-095.53151082125551e-14440.98750886809574nan
27Shell401-0.41.420.33-1.14035043436836e-092.06413216679396e-13-2.580937926019413e-120.0-1.1377694964423406e-092.06413216679396e-13440.8356686815499nan
28Shell402-0.41.420.33-1.14099522151895e-099.87716000967098e-13-2.580937926019413e-120.0-1.1384142835929306e-099.87716000967098e-13441.0854953604831nan
29Shell100-0.41.420.331.37161407703571e-071.91917417966632e-08-2.580937926019413e-120.01.3716398864149702e-071.91917417966632e-08-53145.0164913673nan
30Shell101-0.41.420.33-2.85833512229013e-092.49878228741638e-11-2.580937926019413e-120.0-2.8557541843641104e-092.49878228741638e-111106.4792204315224nan
31Shell102-0.41.420.33-1.13903228835147e-091.0116235829954e-12-2.580937926019413e-120.0-1.1364513504254506e-091.0116235829954e-12440.3249450397292nan
32Shell200-0.41.420.33-1.14017544306517e-09-2.07329410416348e-11-2.580937926019413e-120.0-1.1375945051391505e-09-2.07329410416348e-11440.76786724338825nan
33Shell201-0.41.420.33-1.14080694957664e-093.78930471057757e-14-2.580937926019413e-120.0-1.1382260116506206e-093.78930471057757e-14441.01254825841914nan
34Shell202-0.41.420.33-1.13886768578996e-092.33982862390082e-14-2.580937926019413e-120.0-1.1362867478639405e-092.33982862390082e-14440.2611687823265nan
35Shell400-0.41.420.33-1.14074232446451e-095.53151082125551e-14-2.580937926019413e-120.0-1.1381613865384906e-095.53151082125551e-14440.98750886809574nan
36Shell401-0.41.420.33-1.14035043436836e-092.06413216679396e-13-2.580937926019413e-120.0-1.1377694964423406e-092.06413216679396e-13440.8356686815499nan
37Shell402-0.41.420.33-1.14099522151895e-099.87716000967098e-13-2.580937926019413e-120.0-1.1384142835929306e-099.87716000967098e-13441.0854953604831nan
38Shell100-0.41.420.331.37161407703571e-071.91917417966632e-08-2.580937926019413e-120.01.3716398864149702e-071.91917417966632e-08-53145.0164913673nan
39Shell101-0.41.420.33-2.85833512229013e-092.49878228741638e-11-2.580937926019413e-120.0-2.8557541843641104e-092.49878228741638e-111106.4792204315224nan
40Shell102-0.41.420.33-1.13903228835147e-091.0116235829954e-12-2.580937926019413e-120.0-1.1364513504254506e-091.0116235829954e-12440.3249450397292nan
41Shell200-0.41.420.33-1.14017544306517e-09-2.07329410416348e-11-2.580937926019413e-120.0-1.1375945051391505e-09-2.07329410416348e-11440.76786724338825nan
42Shell201-0.41.420.33-1.14080694957664e-093.78930471057757e-14-2.580937926019413e-120.0-1.1382260116506206e-093.78930471057757e-14441.01254825841914nan
43Shell202-0.41.420.33-1.13886768578996e-092.33982862390082e-14-2.580937926019413e-120.0-1.1362867478639405e-092.33982862390082e-14440.2611687823265nan
44Shell400-0.41.420.33-1.14074232446451e-095.53151082125551e-14-2.580937926019413e-120.0-1.1381613865384906e-095.53151082125551e-14440.98750886809574nan
45Shell401-0.41.420.33-1.14035043436836e-092.06413216679396e-13-2.580937926019413e-120.0-1.1377694964423406e-092.06413216679396e-13440.8356686815499nan
46Shell402-0.41.420.33-1.14099522151895e-099.87716000967098e-13-2.580937926019413e-120.0-1.1384142835929306e-099.87716000967098e-13441.0854953604831nan
47Shell100-0.41.420.331.37161407703571e-071.91917417966632e-08-2.580937926019413e-120.01.3716398864149702e-071.91917417966632e-08-53145.0164913673nan
48Shell101-0.41.420.33-2.85833512229013e-092.49878228741638e-11-2.580937926019413e-120.0-2.8557541843641104e-092.49878228741638e-111106.4792204315224nan
49Shell102-0.41.420.33-1.13903228835147e-091.0116235829954e-12-2.580937926019413e-120.0-1.1364513504254506e-091.0116235829954e-12440.3249450397292nan
50Shell200-0.41.420.33-1.14017544306517e-09-2.07329410416348e-11-2.580937926019413e-120.0-1.1375945051391505e-09-2.07329410416348e-11440.76786724338825nan
51Shell201-0.41.420.33-1.14080694957664e-093.78930471057757e-14-2.580937926019413e-120.0-1.1382260116506206e-093.78930471057757e-14441.01254825841914nan
52Shell202-0.41.420.33-1.13886768578996e-092.33982862390082e-14-2.580937926019413e-120.0-1.1362867478639405e-092.33982862390082e-14440.2611687823265nan
53Shell400-0.41.420.33-1.14074232446451e-095.53151082125551e-14-2.580937926019413e-120.0-1.1381613865384906e-095.53151082125551e-14440.98750886809574nan
54Shell401-0.41.420.33-1.14035043436836e-092.06413216679396e-13-2.580937926019413e-120.0-1.1377694964423406e-092.06413216679396e-13440.8356686815499nan
55Shell402-0.41.420.33-1.14099522151895e-099.87716000967098e-13-2.580937926019413e-120.0-1.1384142835929306e-099.87716000967098e-13441.0854953604831nan