Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit f4bc596bdcf3afff33b833944576bfd5457df1bc >
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 | 4.618527782440651e-14 | PASS |
| Energy [step 103] | -1.351222686779595e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | 6.572520305780927e-14 | PASS |
| Multipoles [step 83] | 5.517961618668436e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 8.671774236190810e-15 | PASS |
| Multipoles [step 103] | 3.943654428766877e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.299472682236846e-13 | PASS |