Input 15-crank_nicolson.04-freeze_states.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_min_autotools: [foss2022a-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] | -1.014067705119931e+01 | -1.014067705119932e+01 | 1.010000000000000e-13 | 1.065814103640150e-14 | PASS |
| Energy [step 10] | -1.013381790798762e+01 | -1.013381790798763e+01 | 1.010000000000000e-13 | 7.105427357601002e-15 | PASS |
| Energy [step 15] | -1.012563491015762e+01 | -1.012563491015765e+01 | 1.010000000000000e-13 | 2.842170943040401e-14 | PASS |
| Energy [step 20] | -1.011739812323844e+01 | -1.011739812323845e+01 | 1.010000000000000e-13 | 8.881784197001252e-15 | PASS |
| Dipole [step 1] | 1.110223024625157e-15 | -1.039108394869460e-15 | 5.830000000000000e-15 | 2.149331419494617e-15 | PASS |
| Dipole [step 5] | -3.955586853259898e-01 | -3.955586853259905e-01 | 6.110000000000000e-15 | 6.661338147750939e-16 | PASS |
| Dipole [step 10] | -7.406750729061504e-01 | -7.406750729061549e-01 | 7.410000000000000e-15 | 4.440892098500626e-15 | PASS |
| Dipole [step 15] | -1.039084057464596e+00 | -1.039084057464601e+00 | 1.140000000000000e-14 | 4.662936703425657e-15 | PASS |
| Dipole [step 20] | -1.295829936532776e+00 | -1.295829936532786e+00 | 1.300000000000000e-14 | 1.043609643147647e-14 | PASS |