Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run intel_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478497e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | -1.776356839400250e-15 | PASS |
| Energy [step 100] | -1.975208529592931e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 1.065814103640150e-14 | PASS |
| Multipoles [step 0] | 3.720304334896076e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -4.985431586795185e-16 | PASS |
| Multipoles [step 100] | -1.775880236283133e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 2.176037128265307e-14 | PASS |
| Populations [step 0] | 1.054078340034159e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.054078340034159e-34 | PASS |
| Populations [step 100] | -1.723863675538918e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | 2.498001805406602e-16 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 2.220446049250313e-16 | PASS |
| Ionch [step 100] | 9.999999807596135e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038650624738e-08 | PASS |
| Projections 1-1 [step 0] | 1.026683174126351e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.026683174126351e-17 | PASS |
| Projections 1-1 [step 100] | 7.315214730048875e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | 6.272760089132134e-15 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 1.591453865544631e-15 | 8.373663656771763e-17 | 1.000000000000000e-04 | 1.507717228976914e-15 | PASS |