Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619883e+01 | -1.351221987619888e+01 | 2.640000000000000e-13 | 4.973799150320701e-14 | PASS |
| Energy [step 103] | -1.351222686779600e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | 2.131628207280301e-14 | PASS |
| Multipoles [step 83] | 5.517961618890061e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 3.083427610461875e-14 | PASS |
| Multipoles [step 103] | 3.943654428783081e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.137432162345853e-13 | PASS |