Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 0a2b0bf36feedeffb58bf70ad5882092a0f43b8a >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871795e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 9.681144774731365e-14 | PASS |
| Energy [step 100] | -1.989121104550116e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.419486915845482e-14 | PASS |
| Multipoles [step 0] | 3.552713678800501e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -6.661338147750939e-16 | PASS |
| Multipoles [step 100] | -1.612839439177016e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.139088823265411e-13 | PASS |
| Populations [step 0] | 1.509929076399593e-31 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.509929076399593e-31 | PASS |
| Populations [step 100] | -1.748307636292341e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 5.190292640122607e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208360e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916402297668e-08 | PASS |
| Projections 1-1 [step 0] | -3.885780586188048e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | -3.885780586188048e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854147283e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.371125435412068e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -1.731199818916229e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -2.568566184593406e-16 | PASS |