Input 02-h2o_pol_lr.05_h2o_magn_opt.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability YY w=0.0 | 0.000000000000000e+00 | 1.207835000000000e+01 | 6.040000000000000e-05 | -1.207835000000000e+01 | FAIL |
| Polarizability ZZ w=0.0 | 1.700000000000000e-05 | 2.205097900000000e+01 | 1.100000000000000e-05 | -2.205096200000000e+01 | FAIL |
| Polarizability XX w=0.1 | 1.568035000000000e+01 | 1.568035700000000e+01 | 7.839999999999999e-06 | -7.000000000090267e-06 | PASS |
| Polarizability YY w=0.1 | 1.254943700000000e+01 | 1.254941100000000e+01 | 6.270000000000000e-08 | 2.600000000008151e-05 | FAIL |
| Polarizability ZZ w=0.1 | 2.771659900000000e+01 | 2.751902300000000e+01 | 1.380000000000000e-05 | 1.975759999999980e-01 | FAIL |
| Mag.-opt. Re alpha w=0.0 | -2.886181100000000e-02 | -3.534978700000000e-03 | 1.770000000000000e-09 | -2.532683230000000e-02 | FAIL |
| Mag.-opt. av Re w=0.0 | -6.890763400000000e-03 | -4.536868400000000e-03 | 2.270000000000000e-09 | -2.353895000000001e-03 | FAIL |
| Mag.-opt. Re alpha w=0.1 | -5.189981700000000e-03 | -2.850572400000000e-03 | 1.430000000000000e-09 | -2.339409300000000e-03 | FAIL |
| Mag.-opt. av Im w=0.1 | 4.970243900000000e-02 | 5.160553600000000e-02 | 2.580000000000000e-10 | -1.903096999999999e-03 | FAIL |