Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871791e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.012523398458143e-13 | PASS |
| Energy [step 100] | -1.989121104550113e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.685940441755520e-14 | PASS |
| Multipoles [step 0] | 0.000000000000000e+00 | 4.218847493575595e-15 | 1.000000000000000e-04 | -4.218847493575595e-15 | PASS |
| Multipoles [step 100] | -1.612839439177044e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.423305917569451e-13 | PASS |
| Populations [step 0] | 1.509929076399595e-31 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.509929076399595e-31 | PASS |
| Populations [step 100] | -1.748307636292369e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 2.414735078559715e-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] | 5.184501854146534e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.120525977034049e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -1.752070710736575e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -2.589437076413752e-16 | PASS |