Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit adc9f2ea8065b70b337db7e35c2a67771b9e5a60 >
Run foss-cmake-zen4: [foss2023a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619889e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -1.065814103640150e-14 | PASS |
| Energy [step 103] | -1.351222686779592e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | 9.592326932761353e-14 | PASS |
| Multipoles [step 83] | 5.517961617450623e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | -1.131095000647675e-13 | PASS |
| Multipoles [step 103] | 3.943654428880713e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.611124428313460e-14 | PASS |