Input 14-fullerene_unpacked.02-td-unpacked.inp
Commits >
Commit e09e54217c6ccfa05cd54e62fc481dbeeea35df8 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -3.184216450128332e+02 | -3.184216450128310e+02 | 1.570000000000000e-11 | -2.216893335571513e-12 | PASS |
| Energy [step 20] | -3.184094654954671e+02 | -3.184094654954693e+02 | 5.150000000000000e-11 | 2.216893335571513e-12 | PASS |
| Multipoles [step 0] | -1.207145853052885e-03 | -1.211520628226222e-03 | 8.480000000000000e-06 | 4.374775173336893e-06 | PASS |
| Multipoles [step 20] | -2.020306605035430e+00 | -2.020306920872538e+00 | 1.600000000000000e-06 | 3.158371075784316e-07 | PASS |