Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619885e+01 | -1.351221987619888e+01 | 2.640000000000000e-13 | 3.197442310920451e-14 | PASS |
| Energy [step 103] | -1.351222686779599e+01 | -1.351222686779602e+01 | 2.760000000000000e-13 | 3.375077994860476e-14 | PASS |
| Multipoles [step 83] | 5.517961618898966e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 3.172473134888110e-14 | PASS |
| Multipoles [step 103] | 3.943654428787379e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.094445714611147e-13 | PASS |