Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit d89ed1adec8f63937926022ba961c15ddb98b66b >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619910e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -2.184918912462308e-13 | PASS |
| Energy [step 103] | -1.351222686779628e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | -2.611244553918368e-13 | PASS |
| Multipoles [step 83] | 5.517961618980766e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 3.990471147963248e-14 | PASS |
| Multipoles [step 103] | 3.943654428786265e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.105591312944298e-13 | PASS |