Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 >
Run foss-cmake-zen4: [foss2023a-serial, ci-foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871805e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 8.748557434046234e-14 | PASS |
| Energy [step 100] | -1.989121104550134e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 1.620925615952729e-14 | PASS |
| Multipoles [step 0] | 3.511854862858226e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.069926307173684e-16 | PASS |
| Multipoles [step 100] | -1.612839439177018e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.165734175856414e-13 | PASS |
| Populations [step 0] | 4.127635275245933e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 4.127635275245933e-35 | PASS |
| Populations [step 100] | -1.748307636292379e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 1.443289932012704e-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] | -6.424667520771743e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -6.424667520771743e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854146499e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.155220446553585e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -9.640886410359028e-17 | 8.373663656771763e-17 | 1.000000000000000e-04 | -1.801455006713079e-16 | PASS |