Input 15-crank_nicolson.04-freeze_states.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.022657179873567e+01 | -1.022657179873567e+01 | 1.020000000000000e-13 | 3.552713678800501e-15 | PASS |
| Energy [step 5] | -1.014067705119930e+01 | -1.014067705119932e+01 | 1.010000000000000e-13 | 1.598721155460225e-14 | PASS |
| Energy [step 10] | -1.013381790798763e+01 | -1.013381790798763e+01 | 1.010000000000000e-13 | 5.329070518200751e-15 | PASS |
| Energy [step 15] | -1.012563491015762e+01 | -1.012563491015765e+01 | 1.010000000000000e-13 | 3.197442310920451e-14 | PASS |
| Energy [step 20] | -1.011739812323844e+01 | -1.011739812323845e+01 | 1.010000000000000e-13 | 1.421085471520200e-14 | PASS |
| Dipole [step 1] | 1.727784582072900e-15 | -1.039108394869460e-15 | 5.830000000000000e-15 | 2.766892976942360e-15 | PASS |
| Dipole [step 5] | -3.955586853259871e-01 | -3.955586853259905e-01 | 6.110000000000000e-15 | 3.330669073875470e-15 | PASS |
| Dipole [step 10] | -7.406750729061509e-01 | -7.406750729061549e-01 | 7.410000000000000e-15 | 3.996802888650564e-15 | PASS |
| Dipole [step 15] | -1.039084057464607e+00 | -1.039084057464601e+00 | 1.140000000000000e-14 | -5.551115123125783e-15 | PASS |
| Dipole [step 20] | -1.295829936532781e+00 | -1.295829936532786e+00 | 1.300000000000000e-14 | 4.662936703425657e-15 | PASS |