Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 224605379ecf56495eac19edf712806ff1f57d89 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619903e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -1.474376176702208e-13 | PASS |
| Energy [step 103] | -1.351222686779617e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | -1.509903313490213e-13 | PASS |
| Multipoles [step 83] | 5.517961618904419e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 3.227008504164131e-14 | PASS |
| Multipoles [step 103] | 3.943654428784056e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.127674342793483e-13 | PASS |