Input 24-adsic_freeze_orbitals.02-td.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
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] | -1.989121104550115e+00 | -1.989121104550133e+00 | 2.370000000000000e-14 | 1.798561299892754e-14 | PASS |
| Multipoles [step 0] | -8.881784197001252e-16 | 4.218847493575595e-15 | 1.000000000000000e-04 | -5.107025913275720e-15 | PASS |
| Multipoles [step 100] | -1.612839439176997e+00 | -1.612839439176942e+00 | 1.170000000000000e-13 | -5.506706202140776e-14 | PASS |
| Populations [step 0] | 3.081487911019599e-31 | 0.000000000000000e+00 | 1.000000000000000e-04 | 3.081487911019599e-31 | PASS |
| Populations [step 100] | -1.748307636292385e-01 | -1.748307636292393e-01 | 5.950000000000000e-13 | 8.326672684688674e-16 | 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] | -5.551115123125783e-16 | 0.000000000000000e+00 | 1.000000000000000e-04 | -5.551115123125783e-16 | PASS |
| Projections 1-1 [step 100] | 5.184501854146362e-02 | 5.184501854148654e-02 | 2.760000000000000e-13 | -2.292610545850948e-14 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -5.730844539232616e-07 | 8.373663656771763e-17 | 1.000000000000000e-04 | -5.730844540069982e-07 | PASS |