Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 >
Run foss-cmake-zen4: [foss2023a-mpi, ci-foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871786e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 1.056932319443149e-13 | PASS |
| Energy [step 100] | -1.989121104550110e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 3.996802888650564e-14 | PASS |
| Multipoles [step 0] | 1.776356839400250e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -2.442490654175344e-15 | PASS |
| Multipoles [step 100] | -1.612839439177001e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -9.880984919163893e-14 | PASS |
| Populations [step 0] | 7.703719777548969e-32 | 0.000000000000000e+00 | 1.000000000000000e-04 | 7.703719777548969e-32 | PASS |
| Populations [step 100] | -1.748307636292369e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 2.442490654175344e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208356e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916435604359e-08 | PASS |
| Projections 1-1 [step 0] | -2.775557561562891e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | -2.775557561562891e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854146650e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.003952559448408e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -3.995013955065962e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -4.832380320743139e-16 | PASS |