Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 584f61e8603689505e758f366f49c21c2e481def >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619876e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | 1.225686219186173e-13 | PASS |
| Energy [step 103] | -1.351222686779593e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | 9.237055564881302e-14 | PASS |
| Multipoles [step 83] | 5.517961618754331e-04 | 5.517961618275108e-04 | 1.210000000000000e-13 | 4.792227812494554e-14 | PASS |
| Multipoles [step 103] | 3.943654428775266e-03 | 3.943654428877074e-03 | 2.080000000000000e-13 | -1.018083187198648e-13 | PASS |