Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_mpi_omp_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871791e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.817568649035820e-14 | PASS |
| Energy [step 100] | -1.989121104550116e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 1.731947918415244e-14 | PASS |
| Multipoles [step 0] | -3.552713678800501e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.771561172376096e-15 | PASS |
| Multipoles [step 100] | -1.612839439177048e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -1.056932319443149e-13 | PASS |
| Populations [step 0] | 1.232595164407831e-32 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.232595164407831e-32 | PASS |
| Populations [step 100] | -1.748307636292365e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 2.831068712794149e-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] | 1.110223024625157e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.110223024625157e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854146259e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.395306175628775e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 7.027527431507918e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 6.190161065830742e-16 | PASS |