Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871791e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.817568649035820e-14 | PASS |
| Energy [step 100] | -1.989121104550111e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 2.198241588757810e-14 | PASS |
| Multipoles [step 0] | -8.881784197001252e-16 | 4.218847493575595e-15 | 1.000000000000000e-04 | -5.107025913275720e-15 | PASS |
| Multipoles [step 100] | -1.612839439177011e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -6.927791673660977e-14 | PASS |
| Populations [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Populations [step 100] | -1.748307636292369e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 2.442490654175344e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208362e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916380093208e-08 | PASS |
| Projections 1-1 [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Projections 1-1 [step 100] | 5.184501854146348e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.306488333658763e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 3.248269708766571e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | 2.410903343089395e-16 | PASS |