Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run intel_omp_autotools: [intel2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871789e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.995204332975845e-14 | PASS |
| Energy [step 100] | -1.989121104550116e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 1.709743457922741e-14 | PASS |
| Multipoles [step 0] | -3.629591104324859e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.848438597900454e-15 | PASS |
| Multipoles [step 100] | -1.612839439177041e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -9.858780458671390e-14 | PASS |
| Populations [step 0] | 1.722040078121105e-34 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.722040078121105e-34 | PASS |
| Populations [step 100] | -1.748307636292339e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 5.412337245047638e-15 | PASS |
| Ionch [step 0] | 9.999999999999997e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -3.330669073875470e-16 | PASS |
| Ionch [step 100] | 9.999999796208358e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916424502129e-08 | PASS |
| Projections 1-1 [step 0] | -1.312265246861740e-17 | 0.000000000000000e+00 | 1.000000000000000e-04 | -1.312265246861740e-17 | PASS |
| Projections 1-1 [step 100] | 5.184501854147114e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.540434446667405e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 9.543928423868196e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 8.706562058191019e-16 | PASS |