Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit c9606f298ccf4e57d14167459d26815f7508aa3e >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871794e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 9.814371537686384e-14 | PASS |
| Energy [step 100] | -1.989121104550136e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 1.354472090042691e-14 | PASS |
| Multipoles [step 0] | -3.228122216179831e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.446969709755427e-15 | PASS |
| Multipoles [step 100] | -1.612839439177038e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.356692536091941e-13 | PASS |
| Populations [step 0] | 3.207091412753303e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.207091412753303e-35 | PASS |
| Populations [step 100] | -1.748307636292360e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 3.275157922644212e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208360e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916402297668e-08 | PASS |
| Projections 1-1 [step 0] | 5.663118763325826e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | 5.663118763325826e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854146430e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.224609385592657e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -1.100736255615908e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -1.938102621293085e-16 | PASS |