Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit b08cdf9f90eeeab45fcb6d927fb00af611869fe1 >
Run foss-parallel-debug: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871790e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.021405182655144e-13 | PASS |
| Energy [step 100] | -1.989121104550115e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.486100297322992e-14 | PASS |
| Multipoles [step 0] | -6.217248937900877e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -1.043609643147647e-14 | PASS |
| Multipoles [step 100] | -1.612839439177056e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.538769112130467e-13 | PASS |
| Populations [step 0] | 1.232595164407831e-32 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.232595164407831e-32 | PASS |
| Populations [step 100] | -1.748307636292364e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 2.858824288409778e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208361e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916391195438e-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] | 5.184501854146356e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.298161660974074e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 6.444497713253838e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 5.607131347576662e-16 | PASS |