Inv_test/result_psi4_a1e-08-m0-N3-l0.5-out.csv
2024-02-17 23:48:28 -05:00

8.7 KiB

1meshnlunixyzrpsi4ipsi4rpsi4_wlipsi4_wlrpsi4_erripsi4_errrpsi4_rel_erripsi4_rel_err
2Shell100-0.41.420.33-1.58041947913326e-06-1.49712340459409e-09-5.832923561122836e-120.0-1.580413646209699e-06-1.49712340459409e-09270947.0867650921nan
3Shell101-0.41.420.337.03858332449288e-083.70123208160608e-11-5.832923561122836e-120.07.039166616848992e-083.70123208160608e-11-12067.990507823411nan
4Shell102-0.41.420.33-1.53136510558624e-071.73178618386165e-13-5.832923561122836e-120.0-1.531306776350629e-071.73178618386165e-1326252.817481733855nan
5Shell200-0.41.420.33-1.50825992999789e-07-2.83822343216893e-12-5.832923561122836e-120.0-1.5082016007622788e-07-2.83822343216893e-1225856.70093149567nan
6Shell201-0.41.420.33-1.51977128484244e-073.7010187618065e-14-5.832923561122836e-120.0-1.519712955606829e-073.7010187618065e-1426054.05230639238nan
7Shell202-0.41.420.33-1.51978073145873e-073.85576963866493e-13-5.832923561122836e-120.0-1.519722402223119e-073.85576963866493e-1326054.214259762608nan
8Shell400-0.41.420.33-1.51977188098733e-073.20985424706431e-14-5.832923561122836e-120.0-1.519713551751719e-073.20985424706431e-1426054.062526737012nan
9Shell401-0.41.420.33-1.51976861071711e-074.30201795279614e-15-5.832923561122836e-120.0-1.519710281481499e-074.30201795279614e-1526054.006461023386nan
10Shell402-0.41.420.33-1.51978523506659e-07-3.56111316860959e-13-5.832923561122836e-120.0-1.519726905830979e-07-3.56111316860959e-1326054.291469892534nan
11Shell100-0.41.420.33-1.58041947913326e-06-1.49712340459409e-09-5.832923561122836e-120.0-1.580413646209699e-06-1.49712340459409e-09270947.0867650921nan
12Shell101-0.41.420.337.03858332449288e-083.70123208160608e-11-5.832923561122836e-120.07.039166616848992e-083.70123208160608e-11-12067.990507823411nan
13Shell102-0.41.420.33-1.53136510558624e-071.73178618386165e-13-5.832923561122836e-120.0-1.531306776350629e-071.73178618386165e-1326252.817481733855nan
14Shell200-0.41.420.33-1.50825992999789e-07-2.83822343216893e-12-5.832923561122836e-120.0-1.5082016007622788e-07-2.83822343216893e-1225856.70093149567nan
15Shell201-0.41.420.33-1.51977128484244e-073.7010187618065e-14-5.832923561122836e-120.0-1.519712955606829e-073.7010187618065e-1426054.05230639238nan
16Shell202-0.41.420.33-1.51978073145873e-073.85576963866493e-13-5.832923561122836e-120.0-1.519722402223119e-073.85576963866493e-1326054.214259762608nan
17Shell400-0.41.420.33-1.51977188098733e-073.20985424706431e-14-5.832923561122836e-120.0-1.519713551751719e-073.20985424706431e-1426054.062526737012nan
18Shell401-0.41.420.33-1.51976861071711e-074.30201795279614e-15-5.832923561122836e-120.0-1.519710281481499e-074.30201795279614e-1526054.006461023386nan
19Shell402-0.41.420.33-1.51978523506659e-07-3.56111316860959e-13-5.832923561122836e-120.0-1.519726905830979e-07-3.56111316860959e-1326054.291469892534nan
20Shell100-0.41.420.33-1.58041947913326e-06-1.49712340459409e-09-5.832923561122836e-120.0-1.580413646209699e-06-1.49712340459409e-09270947.0867650921nan
21Shell101-0.41.420.337.03858332449288e-083.70123208160608e-11-5.832923561122836e-120.07.039166616848992e-083.70123208160608e-11-12067.990507823411nan
22Shell102-0.41.420.33-1.53136510558624e-071.73178618386165e-13-5.832923561122836e-120.0-1.531306776350629e-071.73178618386165e-1326252.817481733855nan
23Shell200-0.41.420.33-1.50825992999789e-07-2.83822343216893e-12-5.832923561122836e-120.0-1.5082016007622788e-07-2.83822343216893e-1225856.70093149567nan
24Shell201-0.41.420.33-1.51977128484244e-073.7010187618065e-14-5.832923561122836e-120.0-1.519712955606829e-073.7010187618065e-1426054.05230639238nan
25Shell202-0.41.420.33-1.51978073145873e-073.85576963866493e-13-5.832923561122836e-120.0-1.519722402223119e-073.85576963866493e-1326054.214259762608nan
26Shell400-0.41.420.33-1.51977188098733e-073.20985424706431e-14-5.832923561122836e-120.0-1.519713551751719e-073.20985424706431e-1426054.062526737012nan
27Shell401-0.41.420.33-1.51976861071711e-074.30201795279614e-15-5.832923561122836e-120.0-1.519710281481499e-074.30201795279614e-1526054.006461023386nan
28Shell402-0.41.420.33-1.51978523506659e-07-3.56111316860959e-13-5.832923561122836e-120.0-1.519726905830979e-07-3.56111316860959e-1326054.291469892534nan
29Shell100-0.41.420.33-1.58041947913326e-06-1.49712340459409e-09-5.832923561122836e-120.0-1.580413646209699e-06-1.49712340459409e-09270947.0867650921nan
30Shell101-0.41.420.337.03858332449288e-083.70123208160608e-11-5.832923561122836e-120.07.039166616848992e-083.70123208160608e-11-12067.990507823411nan
31Shell102-0.41.420.33-1.53136510558624e-071.73178618386165e-13-5.832923561122836e-120.0-1.531306776350629e-071.73178618386165e-1326252.817481733855nan
32Shell200-0.41.420.33-1.50825992999789e-07-2.83822343216893e-12-5.832923561122836e-120.0-1.5082016007622788e-07-2.83822343216893e-1225856.70093149567nan
33Shell201-0.41.420.33-1.51977128484244e-073.7010187618065e-14-5.832923561122836e-120.0-1.519712955606829e-073.7010187618065e-1426054.05230639238nan
34Shell202-0.41.420.33-1.51978073145873e-073.85576963866493e-13-5.832923561122836e-120.0-1.519722402223119e-073.85576963866493e-1326054.214259762608nan
35Shell400-0.41.420.33-1.51977188098733e-073.20985424706431e-14-5.832923561122836e-120.0-1.519713551751719e-073.20985424706431e-1426054.062526737012nan
36Shell401-0.41.420.33-1.51976861071711e-074.30201795279614e-15-5.832923561122836e-120.0-1.519710281481499e-074.30201795279614e-1526054.006461023386nan
37Shell402-0.41.420.33-1.51978523506659e-07-3.56111316860959e-13-5.832923561122836e-120.0-1.519726905830979e-07-3.56111316860959e-1326054.291469892534nan
38Shell100-0.41.420.33-1.58041947913326e-06-1.49712340459409e-09-5.832923561122836e-120.0-1.580413646209699e-06-1.49712340459409e-09270947.0867650921nan
39Shell101-0.41.420.337.03858332449288e-083.70123208160608e-11-5.832923561122836e-120.07.039166616848992e-083.70123208160608e-11-12067.990507823411nan
40Shell102-0.41.420.33-1.53136510558624e-071.73178618386165e-13-5.832923561122836e-120.0-1.531306776350629e-071.73178618386165e-1326252.817481733855nan
41Shell200-0.41.420.33-1.50825992999789e-07-2.83822343216893e-12-5.832923561122836e-120.0-1.5082016007622788e-07-2.83822343216893e-1225856.70093149567nan
42Shell201-0.41.420.33-1.51977128484244e-073.7010187618065e-14-5.832923561122836e-120.0-1.519712955606829e-073.7010187618065e-1426054.05230639238nan
43Shell202-0.41.420.33-1.51978073145873e-073.85576963866493e-13-5.832923561122836e-120.0-1.519722402223119e-073.85576963866493e-1326054.214259762608nan
44Shell400-0.41.420.33-1.51977188098733e-073.20985424706431e-14-5.832923561122836e-120.0-1.519713551751719e-073.20985424706431e-1426054.062526737012nan
45Shell401-0.41.420.33-1.51976861071711e-074.30201795279614e-15-5.832923561122836e-120.0-1.519710281481499e-074.30201795279614e-1526054.006461023386nan
46Shell402-0.41.420.33-1.51978523506659e-07-3.56111316860959e-13-5.832923561122836e-120.0-1.519726905830979e-07-3.56111316860959e-1326054.291469892534nan
47Shell100-0.41.420.33-1.58041947913326e-06-1.49712340459409e-09-5.832923561122836e-120.0-1.580413646209699e-06-1.49712340459409e-09270947.0867650921nan
48Shell101-0.41.420.337.03858332449288e-083.70123208160608e-11-5.832923561122836e-120.07.039166616848992e-083.70123208160608e-11-12067.990507823411nan
49Shell102-0.41.420.33-1.53136510558624e-071.73178618386165e-13-5.832923561122836e-120.0-1.531306776350629e-071.73178618386165e-1326252.817481733855nan
50Shell200-0.41.420.33-1.50825992999789e-07-2.83822343216893e-12-5.832923561122836e-120.0-1.5082016007622788e-07-2.83822343216893e-1225856.70093149567nan
51Shell201-0.41.420.33-1.51977128484244e-073.7010187618065e-14-5.832923561122836e-120.0-1.519712955606829e-073.7010187618065e-1426054.05230639238nan
52Shell202-0.41.420.33-1.51978073145873e-073.85576963866493e-13-5.832923561122836e-120.0-1.519722402223119e-073.85576963866493e-1326054.214259762608nan
53Shell400-0.41.420.33-1.51977188098733e-073.20985424706431e-14-5.832923561122836e-120.0-1.519713551751719e-073.20985424706431e-1426054.062526737012nan
54Shell401-0.41.420.33-1.51976861071711e-074.30201795279614e-15-5.832923561122836e-120.0-1.519710281481499e-074.30201795279614e-1526054.006461023386nan
55Shell402-0.41.420.33-1.51978523506659e-07-3.56111316860959e-13-5.832923561122836e-120.0-1.519726905830979e-07-3.56111316860959e-1326054.291469892534nan