Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit d89ed1adec8f63937926022ba961c15ddb98b66b >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619896e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -7.460698725481052e-14 | PASS |
| Energy [step 103] | -1.351222686779618e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | -1.598721155460225e-13 | PASS |
| Multipoles [step 83] | 5.517961619308366e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 7.266474748301999e-14 | PASS |
| Multipoles [step 103] | 3.943654428788437e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.083872575025069e-13 | PASS |