Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run intel_omp_autotools: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871791e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.773159728050814e-14 | PASS |
| Energy [step 100] | -1.989121104550116e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 1.731947918415244e-14 | PASS |
| Multipoles [step 0] | -3.714657048454023e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | -7.933504542029617e-15 | PASS |
| Multipoles [step 100] | -1.612839439177037e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -9.503509090791340e-14 | PASS |
| Populations [step 0] | 2.189373457545062e-35 | 0.000000000000000e+00 | 1.000000000000000e-04 | 2.189373457545062e-35 | PASS |
| Populations [step 100] | -1.748307636292345e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 4.801714581503802e-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] | -4.679074115191020e-18 | 0.000000000000000e+00 | 1.000000000000000e-04 | -4.679074115191020e-18 | PASS |
| Projections 1-1 [step 100] | 5.184501854147077e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.577210584358113e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 2.301590455916767e-17 | 8.373663656771763e-17 | 1.000000000000000e-04 | -6.072073200854996e-17 | PASS |