Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run foss-cmake-zen4: [foss2023a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871797e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 9.547918011776346e-14 | PASS |
| Energy [step 100] | -1.989121104550131e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 1.887379141862766e-14 | PASS |
| Multipoles [step 0] | 2.233957729633407e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -1.984889763942188e-15 | PASS |
| Multipoles [step 100] | -1.612839439177031e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.294520046712933e-13 | PASS |
| Populations [step 0] | 8.769066952907739e-36 | 0.000000000000000e+00 | 1.000000000000000e-04 | 8.769066952907739e-36 | PASS |
| Populations [step 100] | -1.748307636292360e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 3.302913498259841e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208355e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916446706589e-08 | PASS |
| Projections 1-1 [step 0] | -2.961261040993809e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -2.961261040993809e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854146537e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.117056530082095e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -7.635359637023264e-17 | 8.373663656771763e-17 | 1.000000000000000e-04 | -1.600902329379503e-16 | PASS |