Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 2b78a76b7053787dce5c406550a4bb5b7bd1d2d3 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619878e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | 1.030286966852145e-13 | PASS |
| Energy [step 103] | -1.351222686779595e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | 7.105427357601002e-14 | PASS |
| Multipoles [step 83] | 5.517961619009598e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 4.278793031692318e-14 | PASS |
| Multipoles [step 103] | 3.943654428795974e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.008498839993877e-13 | PASS |