Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 >
Run foss_cmake: [foss2022a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619883e+01 | -1.351221987619888e+01 | 3.010000000000000e-13 | 5.329070518200751e-14 | PASS |
| Energy [step 103] | -1.351222686779610e+01 | -1.351222686779602e+01 | 3.420000000000000e-13 | -7.993605777301127e-14 | PASS |
| Multipoles [step 83] | 5.517961618434159e-04 | 5.517961618275108e-04 | 1.210000000000000e-13 | 1.590502902992785e-14 | PASS |
| Multipoles [step 103] | 3.943654428729250e-03 | 3.943654428877074e-03 | 2.080000000000000e-13 | -1.478244610053636e-13 | PASS |