Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 83] | -1.351221987619905e+01 | -1.351221987619888e+01 | 2.640000000000000e-13 | -1.652011860642233e-13 | PASS |
| Energy [step 103] | -1.351222686779620e+01 | -1.351222686779602e+01 | 2.760000000000000e-13 | -1.811883976188255e-13 | PASS |
| Multipoles [step 83] | 5.517961619080481e-04 | 5.517961618581718e-04 | 1.400000000000000e-13 | 4.987622728019891e-14 | PASS |
| Multipoles [step 103] | 3.943654428793634e-03 | 3.943654428896824e-03 | 1.990000000000000e-13 | -1.031900259684804e-13 | PASS |