Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit adc9f2ea8065b70b337db7e35c2a67771b9e5a60 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619907e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -1.882938249764265e-13 | PASS |
| Energy [step 103] | -1.351222686779627e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | -2.451372438372346e-13 | PASS |
| Multipoles [step 83] | 5.517961619386206e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 8.044877698037967e-14 | PASS |
| Multipoles [step 103] | 3.943654428820233e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -7.659064354959000e-14 | PASS |