Input 02-h2o_pol_lr.05_h2o_magn_opt.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability YY w=0.0 | 1.000000000000000e-06 | 1.207835000000000e+01 | 6.040000000000000e-05 | -1.207834900000000e+01 | FAIL |
| Polarizability ZZ w=0.0 | -1.200000000000000e-05 | 2.205097900000000e+01 | 1.100000000000000e-05 | -2.205099100000000e+01 | FAIL |
| Polarizability XX w=0.1 | 1.568035100000000e+01 | 1.568035700000000e+01 | 7.839999999999999e-06 | -6.000000000838668e-06 | PASS |
| Polarizability YY w=0.1 | 1.254943600000000e+01 | 1.254941100000000e+01 | 6.270000000000000e-08 | 2.500000000082991e-05 | FAIL |
| Polarizability ZZ w=0.1 | 2.771658900000000e+01 | 2.751902300000000e+01 | 1.380000000000000e-05 | 1.975659999999984e-01 | FAIL |
| Mag.-opt. Re alpha w=0.0 | -3.217304700000000e-02 | -3.534978700000000e-03 | 1.770000000000000e-09 | -2.863806830000000e-02 | FAIL |
| Mag.-opt. av Re w=0.0 | -7.989482200000000e-03 | -4.536868400000000e-03 | 2.270000000000000e-09 | -3.452613800000000e-03 | FAIL |
| Mag.-opt. Re alpha w=0.1 | -5.435417900000000e-03 | -2.850572400000000e-03 | 1.430000000000000e-09 | -2.584845500000000e-03 | FAIL |
| Mag.-opt. av Im w=0.1 | 5.047450300000000e-02 | 5.160553600000000e-02 | 2.580000000000000e-10 | -1.131033000000004e-03 | FAIL |