Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351350309405777e+01 | -1.351350309405791e+01 | 3.000000000000000e-13 | 1.438849039914203e-13 | PASS |
| Energy [step 103] | -1.351351009473358e+01 | -1.351351009473370e+01 | 4.500000000000000e-13 | 1.207922650792170e-13 | PASS |
| Multipoles [step 83] | 6.218975443212334e-04 | 6.218975443429170e-04 | 3.000000000000000e-13 | -2.168360976884109e-14 | PASS |
| Multipoles [step 103] | 3.990050594306464e-03 | 3.990050594276555e-03 | 3.000000000000000e-13 | 2.990923481105412e-14 | PASS |