Input 14-absorption-spinors.02-td.inp
Commits >
Commit fe1e2fbde8e2f64defe360a8f89092b8d1773e8d >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -6.136214863913386e+00 | -6.136214863913338e+00 | 1.780000000000000e-13 | -4.796163466380676e-14 | PASS |
| Energy [step 25] | -6.135833855825919e+00 | -6.135833855825952e+00 | 1.610000000000000e-13 | 3.286260152890463e-14 | PASS |
| Energy [step 50] | -6.135833840060773e+00 | -6.135833840060906e+00 | 1.730000000000000e-13 | 1.332267629550188e-13 | PASS |
| Energy [step 75] | -6.135833822836605e+00 | -6.135833822836558e+00 | 1.730000000000000e-13 | -4.707345624410664e-14 | PASS |
| Energy [step 100] | -6.135833799612842e+00 | -6.135833799612945e+00 | 1.910000000000000e-13 | 1.021405182655144e-13 | PASS |
| Multipoles [step 0] | 2.404241575057851e-09 | 2.414079407374308e-09 | 1.600000000000000e-11 | -9.837832316456947e-12 | PASS |
| Multipoles [step 100] | -1.498424252148594e-02 | -1.498424252571260e-02 | 1.600000000000000e-11 | 4.226658953387918e-12 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.910000000000000e-13 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -1.561251128379126e-17 | 3.079773444599933e-17 | 1.910000000000000e-13 | -4.641024572979060e-17 | PASS |
| Spin Sz [step 0] | 5.000000000000002e-01 | 5.000000000000029e-01 | 1.000000000000000e-10 | -2.664535259100376e-15 | PASS |
| Spin Sz [step 100] | 4.999999982204873e-01 | 4.999999982204847e-01 | 1.000000000000000e-10 | 2.553512956637860e-15 | PASS |
| Partial charges 1 [step 0] | 4.995525530885959e-01 | 4.995525530893803e-01 | 1.220000000000000e-12 | -7.843725668976731e-13 | PASS |
| Partiak charges 1 [step 100] | 4.985261559058898e-01 | 4.985261559056258e-01 | 1.220000000000000e-12 | 2.639555241046310e-13 | PASS |
| Partial charges 2 [step 0] | 4.995525527276712e-01 | 4.995525527268926e-01 | 1.220000000000000e-12 | 7.785994071696223e-13 | PASS |
| Partiak charges 2 [step 100] | 5.005762905434493e-01 | 5.005762905436786e-01 | 1.220000000000000e-12 | -2.292610545850948e-13 | PASS |