Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 0] | -2.013509098871797e+00 | -2.013509098871849e+00 | 6.590000000000000e-14 | 5.195843755245733e-14 | PASS |
| Energy [step 100] | -1.989121104550117e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 1.620925615952729e-14 | PASS |
| Multipoles [step 0] | 4.440892098500626e-15 | 4.218847493575595e-15 | 1.000000000000000e-04 | 2.220446049250313e-16 | PASS |
| Multipoles [step 100] | -1.612839439177007e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -6.483702463810914e-14 | PASS |
| Populations [step 0] | 1.509929076399593e-31 | 0.000000000000000e+00 | 1.000000000000000e-04 | 1.509929076399593e-31 | PASS |
| Populations [step 100] | -1.748307636292353e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 4.024558464266192e-15 | PASS |
| Ionch [step 0] | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ionch [step 100] | 9.999999796208360e-01 | 1.000000000000000e+00 | 1.000000000000000e-04 | -2.037916402297668e-08 | PASS |
| Projections 1-1 [step 0] | -3.885780586188048e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | -3.885780586188048e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854147197e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -1.457167719820518e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -8.660878004357331e-16 | 8.373663656771763e-17 | 1.000000000000000e-04 | -9.498244370034506e-16 | PASS |