Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351350309405771e+01 | -1.351350309405791e+01 | 3.000000000000000e-13 | 2.007283228522283e-13 | PASS |
| Energy [step 103] | -1.351351009473355e+01 | -1.351351009473370e+01 | 4.500000000000000e-13 | 1.492139745096210e-13 | PASS |
| Multipoles [step 83] | 6.218975441624554e-04 | 6.218975443429170e-04 | 3.000000000000000e-13 | -1.804616569026085e-13 | PASS |
| Multipoles [step 103] | 3.990050594187470e-03 | 3.990050594276555e-03 | 3.000000000000000e-13 | -8.908498938531295e-14 | PASS |