Input 14-absorption-spinors.02-td.inp
Commits >
Commit fe1e2fbde8e2f64defe360a8f89092b8d1773e8d >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -6.136214863913454e+00 | -6.136214863913338e+00 | 1.780000000000000e-13 | -1.163513729807164e-13 | PASS |
| Energy [step 25] | -6.135833855825950e+00 | -6.135833855825952e+00 | 1.610000000000000e-13 | 2.664535259100376e-15 | PASS |
| Energy [step 50] | -6.135833840060814e+00 | -6.135833840060906e+00 | 1.730000000000000e-13 | 9.237055564881302e-14 | PASS |
| Energy [step 75] | -6.135833822836609e+00 | -6.135833822836558e+00 | 1.730000000000000e-13 | -5.151434834260726e-14 | PASS |
| Energy [step 100] | -6.135833799612859e+00 | -6.135833799612945e+00 | 1.910000000000000e-13 | 8.526512829121202e-14 | PASS |
| Multipoles [step 0] | 2.409679871259033e-09 | 2.414079407374308e-09 | 1.600000000000000e-11 | -4.399536115275421e-12 | PASS |
| Multipoles [step 100] | -1.498424252326881e-02 | -1.498424252571260e-02 | 1.600000000000000e-11 | 2.443788227335375e-12 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.910000000000000e-13 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -2.070826149447313e-17 | 3.079773444599933e-17 | 1.910000000000000e-13 | -5.150599594047247e-17 | PASS |
| Spin Sz [step 0] | 4.999999999999999e-01 | 5.000000000000029e-01 | 1.000000000000000e-10 | -2.997602166487923e-15 | PASS |
| Spin Sz [step 100] | 4.999999982204874e-01 | 4.999999982204847e-01 | 1.000000000000000e-10 | 2.609024107869118e-15 | PASS |
| Partial charges 1 [step 0] | 4.995525530890578e-01 | 4.995525530893803e-01 | 1.220000000000000e-12 | -3.225197886536080e-13 | PASS |
| Partiak charges 1 [step 100] | 4.985261559057925e-01 | 4.985261559056258e-01 | 1.220000000000000e-12 | 1.666999871474673e-13 | PASS |
| Partial charges 2 [step 0] | 4.995525527272007e-01 | 4.995525527268926e-01 | 1.220000000000000e-12 | 3.081424004847122e-13 | PASS |
| Partiak charges 2 [step 100] | 5.005762905435185e-01 | 5.005762905436786e-01 | 1.220000000000000e-12 | -1.600941601509476e-13 | PASS |