Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871792e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.003641614261142e-13 | PASS |
| Energy [step 100] | -1.989121104550118e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.153033389935445e-14 | PASS |
| Multipoles [step 0] | -2.664535259100376e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -6.883382752675971e-15 | PASS |
| Multipoles [step 100] | -1.612839439177054e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.521005543736464e-13 | PASS |
| Populations [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Populations [step 100] | -1.748307636292339e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 5.412337245047638e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208362e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916380093208e-08 | PASS |
| Projections 1-1 [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Projections 1-1 [step 100] | 5.184501854147128e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.526556658859590e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -7.948015075948112e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -8.785381441625288e-16 | PASS |