Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run foss_cmake: [foss2022a-serial, foss-full]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871800e+00 | -2.013509098871892e+00 | 1.150000000000000e-13 | 9.192646643896296e-14 | PASS |
| Energy [step 100] | -1.989121104550134e+00 | -1.989121104550150e+00 | 4.510000000000000e-14 | 1.576516694967722e-14 | PASS |
| Multipoles [step 0] | -1.043225880230785e-14 | 4.218847493575595e-15 | 1.000000000000000e-04 | -1.465110629588345e-14 | PASS |
| Multipoles [step 100] | -1.612839439177047e+00 | -1.612839439176902e+00 | 1.660000000000000e-13 | -1.447730824111204e-13 | PASS |
| Populations [step 0] | 4.847400895720015e-36 | 0.000000000000000e+00 | 1.000000000000000e-04 | 4.847400895720015e-36 | PASS |
| Populations [step 100] | -1.748307636292352e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 4.052314039881821e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 2.220446049250313e-16 | PASS |
| Ionch [step 100] | 9.999999796208362e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916380093208e-08 | PASS |
| Projections 1-1 [step 0] | -2.201681379246329e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -2.201681379246329e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854146221e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.433470092100265e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -4.309107684499620e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -5.146474050176796e-16 | PASS |