Input 14-absorption-spinors.02-td.inp
Commits >
Commit fe1e2fbde8e2f64defe360a8f89092b8d1773e8d >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -6.136214863913401e+00 | -6.136214863913338e+00 | 1.780000000000000e-13 | -6.306066779870889e-14 | PASS |
| Energy [step 25] | -6.135833855825910e+00 | -6.135833855825952e+00 | 1.610000000000000e-13 | 4.174438572590589e-14 | PASS |
| Energy [step 50] | -6.135833840060751e+00 | -6.135833840060906e+00 | 1.730000000000000e-13 | 1.554312234475219e-13 | PASS |
| Energy [step 75] | -6.135833822836554e+00 | -6.135833822836558e+00 | 1.730000000000000e-13 | 3.552713678800501e-15 | PASS |
| Energy [step 100] | -6.135833799612831e+00 | -6.135833799612945e+00 | 1.910000000000000e-13 | 1.136868377216160e-13 | PASS |
| Multipoles [step 0] | 2.421061130216806e-09 | 2.414079407374308e-09 | 1.600000000000000e-11 | 6.981722842497939e-12 | PASS |
| Multipoles [step 100] | -1.498424252792682e-02 | -1.498424252571260e-02 | 1.600000000000000e-11 | -2.214214922524604e-12 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.910000000000000e-13 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 9.324138683375338e-18 | 3.079773444599933e-17 | 1.910000000000000e-13 | -2.147359576262400e-17 | PASS |
| Spin Sz [step 0] | 4.999999999999991e-01 | 5.000000000000029e-01 | 1.000000000000000e-10 | -3.774758283725532e-15 | PASS |
| Spin Sz [step 100] | 4.999999982204875e-01 | 4.999999982204847e-01 | 1.000000000000000e-10 | 2.720046410331634e-15 | PASS |
| Partial charges 1 [step 0] | 4.995525530900083e-01 | 4.995525530893803e-01 | 1.220000000000000e-12 | 6.279976538792198e-13 | PASS |
| Partiak charges 1 [step 100] | 4.985261559055505e-01 | 4.985261559056258e-01 | 1.220000000000000e-12 | -7.532863222081687e-14 | PASS |
| Partial charges 2 [step 0] | 4.995525527262575e-01 | 4.995525527268926e-01 | 1.220000000000000e-12 | -6.351030812368208e-13 | PASS |
| Partiak charges 2 [step 100] | 5.005762905437359e-01 | 5.005762905436786e-01 | 1.220000000000000e-12 | 5.728750807065808e-14 | PASS |