Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 81aaf54c0a876807db604366b921af6af05ee8c1 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619875e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | 1.314504061156185e-13 | PASS |
| Energy [step 103] | -1.351222686779588e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | 1.438849039914203e-13 | PASS |
| Multipoles [step 83] | 5.517961618758094e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 1.763758410155969e-14 | PASS |
| Multipoles [step 103] | 3.943654428770160e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.266643040453985e-13 | PASS |