Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.002259026478490e+00 | -2.002259026478495e+00 | 1.000000000000000e-04 | 4.884981308350689e-15 | PASS |
| Energy [step 100] | -1.975208529592923e+00 | -1.975208529592941e+00 | 1.000000000000000e-04 | 1.798561299892754e-14 | PASS |
| Multipoles [step 0] | -9.713970695253419e-16 | 4.218847493575595e-15 | 1.000000000000000e-04 | -5.190244563100937e-15 | PASS |
| Multipoles [step 100] | -1.775880236283150e+00 | -1.775880236283155e+00 | 1.000000000000000e-04 | 4.884981308350689e-15 | PASS |
| Populations [step 0] | 2.293606333444298e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.293606333444298e-34 | PASS |
| Populations [step 100] | -1.723863675538914e-01 | -1.723863675538920e-01 | 1.000000000000000e-04 | 6.106226635438361e-16 | PASS |
| Ionch [step 0] | 9.999999999999982e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.776356839400250e-15 | PASS |
| Ionch [step 100] | 9.999999807596116e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.924038839362652e-08 | PASS |
| Projections 1-1 [step 0] | 1.514465692395935e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.514465692395935e-17 | PASS |
| Projections 1-1 [step 100] | 7.315214730048142e-02 | 7.315214730048247e-02 | 1.000000000000000e-04 | -1.054711873393899e-15 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -3.289477990391456e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -4.126844356068633e-16 | PASS |