Input 01-propagators.04-etrs_lanczos.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -1.060686608766758e+01 | -1.060686608766762e+01 | 1.060000000000000e-13 | 4.085620730620576e-14 | PASS |
| Energy [step 20] | -1.060637200596970e+01 | -1.060637200596971e+01 | 1.060000000000000e-13 | 7.105427357601002e-15 | PASS |
| Multipoles [step 0] | 1.273698614840443e-15 | 1.824331091466839e-16 | 4.490000000000000e-15 | 1.091265505693759e-15 | PASS |
| Multipoles [step 20] | -1.265864295118421e-01 | -1.265864295118192e-01 | 4.360000000000000e-14 | -2.289834988289385e-14 | PASS |
| Forces [step 0] | 8.537673799433776e-02 | 8.537673799433354e-02 | 1.250000000000000e-14 | 4.218847493575595e-15 | PASS |
| Forces [step 20] | 7.967423673804941e-02 | 7.967423673803031e-02 | 4.640000000000000e-14 | 1.909583602355269e-14 | PASS |