Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_omp_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871792e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.684341886080801e-14 | PASS |
| Energy [step 100] | -1.989121104550114e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 1.887379141862766e-14 | PASS |
| Multipoles [step 0] | -3.012583364649600e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.231430858225195e-15 | PASS |
| Multipoles [step 100] | -1.612839439177031e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -8.903988657493755e-14 | PASS |
| Populations [step 0] | 3.713680094261810e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.713680094261810e-35 | PASS |
| Populations [step 100] | -1.748307636292377e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 1.637578961322106e-15 | PASS |
| Ionch [step 0] | 9.999999999999999e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -1.110223024625157e-16 | PASS |
| Ionch [step 100] | 9.999999796208360e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916402297668e-08 | PASS |
| Projections 1-1 [step 0] | -6.093997123614196e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -6.093997123614196e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854146151e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.503552920529728e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -1.153864015232939e-15 | 8.373663656771763e-17 | 1.000000000000000e-04 | -1.237600651800657e-15 | PASS |