Input 15-crank_nicolson.04-freeze_states.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.022657179873567e+01 | -1.022657179873567e+01 | 1.020000000000000e-13 | -1.776356839400250e-15 | PASS |
| Energy [step 5] | -1.014067705119931e+01 | -1.014067705119932e+01 | 1.010000000000000e-13 | 1.065814103640150e-14 | PASS |
| Energy [step 10] | -1.013381790798763e+01 | -1.013381790798763e+01 | 1.010000000000000e-13 | -1.776356839400250e-15 | PASS |
| Energy [step 15] | -1.012563491015762e+01 | -1.012563491015765e+01 | 1.010000000000000e-13 | 3.019806626980426e-14 | PASS |
| Energy [step 20] | -1.011739812323844e+01 | -1.011739812323845e+01 | 1.010000000000000e-13 | 1.421085471520200e-14 | PASS |
| Dipole [step 1] | 6.973588373426765e-16 | -1.039108394869460e-15 | 5.830000000000000e-15 | 1.736467232212136e-15 | PASS |
| Dipole [step 5] | -3.955586853259886e-01 | -3.955586853259905e-01 | 6.110000000000000e-15 | 1.887379141862766e-15 | PASS |
| Dipole [step 10] | -7.406750729061522e-01 | -7.406750729061549e-01 | 7.410000000000000e-15 | 2.664535259100376e-15 | PASS |
| Dipole [step 15] | -1.039084057464607e+00 | -1.039084057464601e+00 | 1.140000000000000e-14 | -6.217248937900877e-15 | PASS |
| Dipole [step 20] | -1.295829936532783e+00 | -1.295829936532780e+00 | 1.300000000000000e-14 | -3.330669073875470e-15 | PASS |