Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 8ce473bc2e5cdca8ff24e2d00f27e291b995e815 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871798e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 9.370282327836321e-14 | PASS |
| Energy [step 100] | -1.989121104550134e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 1.620925615952729e-14 | PASS |
| Multipoles [step 0] | -4.555175762362960e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -8.774023255938554e-15 | PASS |
| Multipoles [step 100] | -1.612839439177040e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.378896996584444e-13 | PASS |
| Populations [step 0] | 1.208702691125675e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.208702691125675e-34 | PASS |
| Populations [step 100] | -1.748307636292353e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 4.024558464266192e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208358e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916424502129e-08 | PASS |
| Projections 1-1 [step 0] | -1.099410156004425e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.099410156004425e-17 | PASS |
| Projections 1-1 [step 100] | 5.184501854147076e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.577904473748504e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -2.316492355060057e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -3.153858720737233e-16 | PASS |