Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619901e+01 | -1.351221987619888e+01 | 2.640000000000000e-13 | -1.296740492762183e-13 | PASS |
| Energy [step 103] | -1.351222686779618e+01 | -1.351222686779602e+01 | 2.760000000000000e-13 | -1.634248292248230e-13 | PASS |
| Multipoles [step 83] | 5.517961619247074e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 6.653553576152493e-14 | PASS |
| Multipoles [step 103] | 3.943654428810337e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -8.648637361829969e-14 | PASS |