Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619903e+01 | -1.351221987619888e+01 | 2.640000000000000e-13 | -1.456612608308205e-13 | PASS |
| Energy [step 103] | -1.351222686779617e+01 | -1.351222686779602e+01 | 2.760000000000000e-13 | -1.527666881884215e-13 | PASS |
| Multipoles [step 83] | 5.517961618912996e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 3.312779738029459e-14 | PASS |
| Multipoles [step 103] | 3.943654428783535e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.132887186838794e-13 | PASS |