Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 32c00845502bbc3ac64555e3c727792a7ab72a6a >
Run GCI_foss_mpi_min_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351350309405765e+01 | -1.351350309405791e+01 | 3.000000000000000e-13 | 2.575717417130363e-13 | PASS |
| Energy [step 103] | -1.351351009473343e+01 | -1.351351009473370e+01 | 4.500000000000000e-13 | 2.664535259100376e-13 | PASS |
| Multipoles [step 83] | 6.218975445716387e-04 | 6.218975443429170e-04 | 3.000000000000000e-13 | 2.287216640042833e-13 | PASS |
| Multipoles [step 103] | 3.990050594492734e-03 | 3.990050594276555e-03 | 3.000000000000000e-13 | 2.161786374910157e-13 | PASS |