Input 15-crank_nicolson.04-freeze_states.inp
Commits >
Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -1.022657179873565e+01 | -1.022657179873567e+01 | 1.020000000000000e-13 | 1.598721155460225e-14 | PASS |
| Energy [step 5] | -1.014067705119930e+01 | -1.014067705119932e+01 | 1.010000000000000e-13 | 2.309263891220326e-14 | PASS |
| Energy [step 10] | -1.013381790798762e+01 | -1.013381790798763e+01 | 1.010000000000000e-13 | 8.881784197001252e-15 | PASS |
| Energy [step 15] | -1.012563491015761e+01 | -1.012563491015765e+01 | 1.010000000000000e-13 | 3.907985046680551e-14 | PASS |
| Energy [step 20] | -1.011739812323843e+01 | -1.011739812323845e+01 | 1.010000000000000e-13 | 1.776356839400250e-14 | PASS |
| Dipole [step 1] | -2.695760281667958e-15 | -1.039108394869460e-15 | 5.830000000000000e-15 | -1.656651886798498e-15 | PASS |
| Dipole [step 5] | -3.955586853259920e-01 | -3.955586853259905e-01 | 6.110000000000000e-15 | -1.554312234475219e-15 | PASS |
| Dipole [step 10] | -7.406750729061551e-01 | -7.406750729061549e-01 | 7.410000000000000e-15 | -2.220446049250313e-16 | PASS |
| Dipole [step 15] | -1.039084057464610e+00 | -1.039084057464601e+00 | 1.140000000000000e-14 | -9.325873406851315e-15 | PASS |
| Dipole [step 20] | -1.295829936532786e+00 | -1.295829936532780e+00 | 1.300000000000000e-14 | -6.217248937900877e-15 | PASS |