Input 02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability XX w=0.0 | 1.503499600000000e+01 | 1.503497300000000e+01 | 7.520000000000000e-06 | 2.299999999877400e-05 | FAIL |
| Polarizability YY w=0.0 | 1.207834300000000e+01 | 1.207834000000000e+01 | 6.040000000000000e-05 | 2.999999999531155e-06 | PASS |
| Polarizability ZZ w=0.0 | 2.225938000000000e+01 | 2.205098900000000e+01 | 1.100000000000000e-05 | 2.083909999999989e-01 | FAIL |
| Polarizability XX w=0.1 | 1.568036200000000e+01 | 1.568035400000000e+01 | 7.839999999999999e-06 | 8.000000001118224e-06 | FAIL |
| Polarizability YY w=0.1 | 1.254943700000000e+01 | 1.254943700000000e+01 | 6.270000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability ZZ w=0.1 | 2.771658800000000e+01 | 2.751903300000000e+01 | 1.380000000000000e-05 | 1.975550000000013e-01 | FAIL |
| Cross sect. (avg) w=0.1 | 5.843585200000000e-03 | 5.848379800000000e-03 | 2.920000000000000e-09 | -4.794600000000010e-06 | FAIL |
| Cross sect. (ani) w=0.1 | 1.165540900000000e-02 | 1.166720400000000e-02 | 5.830000000000000e-09 | -1.179500000000021e-05 | FAIL |
| Hyperpolarizability w=0.0 | 5.152485000000000e+00 | -2.464957400000000e+01 | 1.230000000000000e-05 | 2.980205900000000e+01 | FAIL |
| Hyperpolarizability w=0.1 Re | 8.681276400000000e+01 | 7.510437800000001e+01 | 3.760000000000000e-05 | 1.170838599999999e+01 | FAIL |
| Hyperpolarizability w=0.1 Im | -3.079252000000000e-01 | -3.995406400000000e-01 | 7.419999999999999e-07 | 9.161543999999999e-02 | FAIL |
| Born charge O XX w=0.0 | -1.485380000000000e-01 | -1.485190000000000e-01 | 7.430000000000000e-06 | -1.899999999999125e-05 | FAIL |
| Born charge O YY w=0.0 | -3.459080000000000e-01 | -3.459000000000000e-01 | 1.730000000000000e-03 | -8.000000000008001e-06 | PASS |
| Born charge O ZZ w=0.0 | -3.259430000000000e-01 | -3.269900000000000e-02 | 1.630000000000000e-05 | -2.932440000000000e-01 | FAIL |
| Born charge diff w=0.0 | -5.505700000000000e-02 | 1.185000000000000e-02 | 5.920000000000000e-05 | -6.690699999999999e-02 | FAIL |
| Born charge O XX w=0.1 | -1.921840000000000e-01 | -1.921780000000000e-01 | 9.609999999999999e-08 | -6.000000000006001e-06 | FAIL |
| Born charge O YY w=0.1 | -4.029460000000000e-01 | -4.029470000000000e-01 | 2.010000000000000e-05 | 9.999999999732445e-07 | PASS |
| Born charge O ZZ w=0.1 | -1.584260000000000e-01 | 1.195110000000000e-01 | 5.980000000000000e-06 | -2.779370000000000e-01 | FAIL |
| Born charge diff w=0.1 | -1.158230000000000e-01 | -5.075000000000000e-02 | 2.540000000000000e-04 | -6.507299999999999e-02 | FAIL |
| Born charge O XX w=-0.2 | -3.508320000000000e-01 | -3.508420000000000e-01 | 1.750000000000000e-05 | 1.000000000001000e-05 | PASS |
| Born charge O YY w=-0.2 | -6.100850000000000e-01 | -6.100790000000000e-01 | 3.050000000000000e-05 | -5.999999999950489e-06 | PASS |
| Born charge O ZZ w=-0.2 | -2.027367000000000e+00 | -1.772797000000000e+00 | 8.860000000000000e-06 | -2.545700000000000e-01 | FAIL |
| Born charge diff w=-0.2 | -1.889890000000000e-01 | -1.415050000000000e-01 | 7.080000000000000e-06 | -4.748400000000000e-02 | FAIL |