Inv_test/result_psi4_a1e-08-m0-N1-l2-in.csv
2024-02-17 23:48:28 -05:00

17 KiB

1meshnlunixyzrpsi4ipsi4rpsi4_wlipsi4_wlrpsi4_erripsi4_errrpsi4_rel_erripsi4_rel_err
2Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
3Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
4Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
5Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
6Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
7Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
8Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
9Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
10Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
11Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
12Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
13Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
14Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
15Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
16Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
17Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
18Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
19Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
20Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
21Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
22Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
23Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
24Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
25Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
26Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
27Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
28Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
29Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
30Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
31Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
32Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
33Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
34Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
35Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
36Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
37Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
38Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
39Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
40Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
41Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
42Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
43Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
44Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
45Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
46Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
47Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
48Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
49Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
50Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
51Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
52Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
53Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
54Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
55Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
56Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
57Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
58Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
59Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
60Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
61Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
62Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
63Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
64Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
65Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
66Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
67Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
68Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
69Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
70Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
71Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
72Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
73Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
74Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
75Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
76Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
77Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
78Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
79Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
80Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
81Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
82Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
83Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
84Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
85Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
86Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
87Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
88Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
89Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
90Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
91Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
92Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
93Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
94Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
95Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
96Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
97Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
98Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
99Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
100Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan
101Shell100-0.41.420.333.63739575352911e-06-8.56803150697553e-098.607791026034742e-090.03.6287879625030754e-06-8.56803150697553e-09421.5701742209592nan
102Shell101-0.41.420.333.4422868443747e-06-3.36999711800179e-108.607791026034742e-090.03.4336790533486654e-06-3.36999711800179e-10398.9036261409359nan
103Shell102-0.41.420.333.44286831162827e-06-4.35144075023983e-138.607791026034742e-090.03.4342605206022356e-06-4.35144075023983e-13398.97117741533503nan
104Shell200-0.41.420.333.44294388548397e-062.39413253971465e-118.607791026034742e-090.03.4343360944579354e-062.39413253971465e-11398.9799571191488nan
105Shell201-0.41.420.333.44287589519031e-064.20941470411657e-148.607791026034742e-090.03.4342681041642755e-064.20941470411657e-14398.972058426737nan
106Shell202-0.41.420.333.44287620121282e-062.91004305971708e-138.607791026034742e-090.03.4342684101867854e-062.91004305971708e-13398.9720939785422nan
107Shell400-0.41.420.333.44287579452753e-065.5833338830644e-148.607791026034742e-090.03.4342680035014956e-065.5833338830644e-14398.97204673235694nan
108Shell401-0.41.420.333.44287617597551e-065.0469222431202e-148.607791026034742e-090.03.434268384949475e-065.0469222431202e-14398.9720910466274nan
109Shell402-0.41.420.333.44287300492007e-066.06292666347731e-138.607791026034742e-090.03.4342652138940354e-066.06292666347731e-13398.9717226529907nan