Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 >
Run foss-cmake-zen4: [foss2023a-serial, ci-foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619894e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | -6.039613253960852e-14 | PASS |
| Energy [step 103] | -1.351222686779593e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | 9.414691248821327e-14 | PASS |
| Multipoles [step 83] | 5.517961618173887e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | -4.078313207978024e-14 | PASS |
| Multipoles [step 103] | 3.943654428891542e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -5.282232984349378e-15 | PASS |