Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619895e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -6.572520305780927e-14 | PASS |
| Energy [step 103] | -1.351222686779608e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | -5.684341886080801e-14 | PASS |
| Multipoles [step 83] | 5.517961617759838e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | -8.218805410548091e-14 | PASS |
| Multipoles [step 103] | 3.943654428717270e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.795534207427174e-13 | PASS |