Input 15-crank_nicolson.04-freeze_states.inp
Commits >
Commit b7dcc99023940be2b83de00317ffa33e598f3f55 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.022657179873565e+01 | -1.022657179873567e+01 | 1.020000000000000e-13 | 1.776356839400250e-14 | PASS |
| Energy [step 5] | -1.014067705119930e+01 | -1.014067705119932e+01 | 1.010000000000000e-13 | 2.486899575160351e-14 | PASS |
| Energy [step 10] | -1.013381790798761e+01 | -1.013381790798763e+01 | 1.010000000000000e-13 | 1.776356839400250e-14 | PASS |
| Energy [step 15] | -1.012563491015761e+01 | -1.012563491015765e+01 | 1.010000000000000e-13 | 4.440892098500626e-14 | PASS |
| Energy [step 20] | -1.011739812323842e+01 | -1.011739812323845e+01 | 1.010000000000000e-13 | 3.375077994860476e-14 | PASS |
| Dipole [step 1] | -1.845745778439323e-15 | -1.039108394869460e-15 | 5.830000000000000e-15 | -8.066373835698627e-16 | PASS |
| Dipole [step 5] | -3.955586853259902e-01 | -3.955586853259905e-01 | 6.110000000000000e-15 | 2.775557561562891e-16 | PASS |
| Dipole [step 10] | -7.406750729061528e-01 | -7.406750729061549e-01 | 7.410000000000000e-15 | 2.109423746787797e-15 | PASS |
| Dipole [step 15] | -1.039084057464608e+00 | -1.039084057464601e+00 | 1.140000000000000e-14 | -6.661338147750939e-15 | PASS |
| Dipole [step 20] | -1.295829936532784e+00 | -1.295829936532786e+00 | 1.300000000000000e-14 | 1.998401444325282e-15 | PASS |