Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 6e9e1a4536d8fe2a292bd24d601ed608cb4be1e6 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619878e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | 9.769962616701378e-14 | PASS |
| Energy [step 103] | -1.351222686779588e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | 1.438849039914203e-13 | PASS |
| Multipoles [step 83] | 5.517961618896118e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 3.143991143816915e-14 | PASS |
| Multipoles [step 103] | 3.943654428788667e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.081565392802020e-13 | PASS |