Input 14-absorption-spinors.02-td.inp
Commits >
Commit fe1e2fbde8e2f64defe360a8f89092b8d1773e8d >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -6.136214863913445e+00 | -6.136214863913338e+00 | 1.780000000000000e-13 | -1.065814103640150e-13 | PASS |
| Energy [step 25] | -6.135833855825919e+00 | -6.135833855825952e+00 | 1.610000000000000e-13 | 3.286260152890463e-14 | PASS |
| Energy [step 50] | -6.135833840060805e+00 | -6.135833840060906e+00 | 1.730000000000000e-13 | 1.012523398458143e-13 | PASS |
| Energy [step 75] | -6.135833822836611e+00 | -6.135833822836558e+00 | 1.730000000000000e-13 | -5.329070518200751e-14 | PASS |
| Energy [step 100] | -6.135833799612864e+00 | -6.135833799612945e+00 | 1.910000000000000e-13 | 8.082423619271140e-14 | PASS |
| Multipoles [step 0] | 2.405018491301012e-09 | 2.414079407374308e-09 | 1.600000000000000e-11 | -9.060916073296220e-12 | PASS |
| Multipoles [step 100] | -1.498424252140108e-02 | -1.498424252571260e-02 | 1.600000000000000e-11 | 4.311523360556180e-12 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.910000000000000e-13 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -6.396792817664476e-18 | 3.079773444599933e-17 | 1.910000000000000e-13 | -3.719452726366381e-17 | PASS |
| Spin Sz [step 0] | 5.000000000000016e-01 | 5.000000000000029e-01 | 1.000000000000000e-10 | -1.332267629550188e-15 | PASS |
| Spin Sz [step 100] | 4.999999982204868e-01 | 4.999999982204847e-01 | 1.000000000000000e-10 | 2.053912595556540e-15 | PASS |
| Partial charges 1 [step 0] | 4.995525530886589e-01 | 4.995525530893803e-01 | 1.220000000000000e-12 | -7.213674102501955e-13 | PASS |
| Partiak charges 1 [step 100] | 4.985261559058874e-01 | 4.985261559056258e-01 | 1.220000000000000e-12 | 2.615685446016869e-13 | PASS |
| Partial charges 2 [step 0] | 4.995525527275868e-01 | 4.995525527268926e-01 | 1.220000000000000e-12 | 6.941669461468791e-13 | PASS |
| Partiak charges 2 [step 100] | 5.005762905434363e-01 | 5.005762905436786e-01 | 1.220000000000000e-12 | -2.422506639732092e-13 | PASS |