Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit fb3b67f6830f0e047754886f078a46875acffbf8 >
Run foss-cmake-zen4: [foss2023a-serial, ci-foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871796e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 9.592326932761353e-14 | PASS |
| Energy [step 100] | -1.989121104550131e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 1.887379141862766e-14 | PASS |
| Multipoles [step 0] | 3.620591338714805e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -5.982561548607900e-16 | PASS |
| Multipoles [step 100] | -1.612839439177029e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.272315586220429e-13 | PASS |
| Populations [step 0] | 2.045167216896361e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.045167216896361e-34 | PASS |
| Populations [step 100] | -1.748307636292357e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 3.580469254416130e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208354e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916457808819e-08 | PASS |
| Projections 1-1 [step 0] | 1.430093429429127e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.430093429429127e-17 | PASS |
| Projections 1-1 [step 100] | 5.184501854146715e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.939420846142070e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -2.172689192218237e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -3.010055557895414e-16 | PASS |