Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit db5a37a45dcf968be97880dd1f5766f32ce63f3a >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619883e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | 5.329070518200751e-14 | PASS |
| Energy [step 103] | -1.351222686779601e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | 1.243449787580175e-14 | PASS |
| Multipoles [step 83] | 5.517961618740581e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 1.588627233234385e-14 | PASS |
| Multipoles [step 103] | 3.943654428767912e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.289116383085265e-13 | PASS |