Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 368be28936f76d73ed8ffdbffb2589aae6837ea5 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619898e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -9.947598300641403e-14 | PASS |
| Energy [step 103] | -1.351222686779616e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | -1.367794766338193e-13 | PASS |
| Multipoles [step 83] | 5.517961619109081e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 5.273624419099843e-14 | PASS |
| Multipoles [step 103] | 3.943654428797480e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -9.934414402223979e-14 | PASS |