Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478499e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | -3.996802888650564e-15 | PASS |
| Energy [step 100] | -1.975208529592937e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 4.440892098500626e-15 | PASS |
| Multipoles [step 0] | 2.192690473634684e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -2.026157019940911e-15 | PASS |
| Multipoles [step 100] | -1.775880236283134e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 2.065014825802791e-14 | PASS |
| Populations [step 0] | 2.891904182118959e-33 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.891904182118959e-33 | PASS |
| Populations [step 100] | -1.723863675538930e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | -1.026956297778270e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999807596135e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038650624738e-08 | PASS |
| Projections 1-1 [step 0] | -5.377642775528102e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | -5.377642775528102e-17 | PASS |
| Projections 1-1 [step 100] | 7.315214730048281e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | 3.330669073875470e-16 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -1.873501354054952e-15 | 8.373663656771763e-17 | 1.000000000000000e-04 | -1.957237990622669e-15 | PASS |