Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 08a5f74afd5d598cfac916cc3bce9be78be030c2 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619880e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | 7.993605777301127e-14 | PASS |
| Energy [step 103] | -1.351222686779595e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | 7.460698725481052e-14 | PASS |
| Multipoles [step 83] | 5.517961618647201e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 6.548255861160701e-15 | PASS |
| Multipoles [step 103] | 3.943654428769172e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.276522290649673e-13 | PASS |