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

17 KiB

1meshnlunixyzrpsi4ipsi4rpsi4_wlipsi4_wlrpsi4_erripsi4_errrpsi4_rel_erripsi4_rel_err
2Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
3Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
4Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
5Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
6Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
7Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
8Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
9Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
10Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
11Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
12Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
13Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
14Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
15Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
16Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
17Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
18Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
19Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
20Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
21Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
22Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
23Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
24Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
25Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
26Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
27Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
28Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
29Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
30Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
31Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
32Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
33Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
34Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
35Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
36Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
37Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
38Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
39Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
40Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
41Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
42Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
43Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
44Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
45Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
46Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
47Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
48Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
49Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
50Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
51Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
52Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
53Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
54Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
55Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
56Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
57Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
58Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
59Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
60Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
61Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
62Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
63Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
64Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
65Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
66Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
67Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
68Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
69Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
70Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
71Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
72Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
73Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
74Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
75Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
76Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
77Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
78Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
79Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
80Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
81Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
82Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
83Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
84Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
85Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
86Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
87Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
88Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
89Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
90Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
91Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
92Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
93Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
94Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
95Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
96Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
97Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
98Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
99Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
100Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan
101Shell100-0.41.420.331.52724855344197e-056.64876452865015e-08-3.2781877805425257e-100.01.5272813353197753e-056.64876452865015e-08-46589.1961523637nan
102Shell101-0.41.420.331.50675196321186e-05-1.65986245073582e-11-3.2781877805425257e-100.01.5067847450896653e-05-1.65986245073582e-11-45963.95465912874nan
103Shell102-0.41.420.331.50671286621509e-051.50958395786637e-12-3.2781877805425257e-100.01.5067456480928954e-051.50958395786637e-12-45962.76201857892nan
104Shell200-0.41.420.331.50671694703622e-05-5.86798460314179e-11-3.2781877805425257e-100.01.5067497289140254e-05-5.86798460314179e-11-45962.886502635454nan
105Shell201-0.41.420.331.50671350428134e-054.30706337294111e-14-3.2781877805425257e-100.01.5067462861591453e-054.30706337294111e-14-45962.78148257222nan
106Shell202-0.41.420.331.50671345360099e-058.5035120384138e-14-3.2781877805425257e-100.01.5067462354787953e-058.5035120384138e-14-45962.77993658543nan
107Shell400-0.41.420.331.50671351275024e-054.69113248705324e-14-3.2781877805425257e-100.01.5067462946280454e-054.69113248705324e-14-45962.78174091313nan
108Shell401-0.41.420.331.50671353798237e-051.16001511201811e-13-3.2781877805425257e-100.01.5067463198601753e-051.16001511201811e-13-45962.78251061065nan
109Shell402-0.41.420.331.5067136200666e-05-8.42316699693275e-13-3.2781877805425257e-100.01.5067464019444054e-05-8.42316699693275e-13-45962.78501456208nan