Input 02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability XX w=0.0 | 1.503497700000000e+01 | 1.503497300000000e+01 | 7.520000000000000e-06 | 3.999999998782755e-06 | PASS |
| Polarizability YY w=0.0 | 1.207835200000000e+01 | 1.207834000000000e+01 | 6.040000000000000e-05 | 1.199999999990098e-05 | PASS |
| Polarizability ZZ w=0.0 | 2.225937700000000e+01 | 2.205098900000000e+01 | 1.100000000000000e-05 | 2.083879999999994e-01 | FAIL |
| Polarizability XX w=0.1 | 1.568035600000000e+01 | 1.568035400000000e+01 | 7.839999999999999e-06 | 2.000000000279556e-06 | PASS |
| Polarizability YY w=0.1 | 1.254943800000000e+01 | 1.254943700000000e+01 | 6.270000000000000e-06 | 1.000000001027956e-06 | PASS |
| Polarizability ZZ w=0.1 | 2.771659000000000e+01 | 2.751903300000000e+01 | 1.380000000000000e-05 | 1.975569999999998e-01 | FAIL |
| Cross sect. (avg) w=0.1 | 5.843549400000000e-03 | 5.848379800000000e-03 | 2.920000000000000e-09 | -4.830400000000075e-06 | FAIL |
| Cross sect. (ani) w=0.1 | 1.165539200000000e-02 | 1.166720400000000e-02 | 5.830000000000000e-09 | -1.181199999999993e-05 | FAIL |
| Hyperpolarizability w=0.0 | 4.984359000000000e+00 | -2.464957400000000e+01 | 1.230000000000000e-05 | 2.963393300000000e+01 | FAIL |
| Hyperpolarizability w=0.1 Re | 8.681289700000001e+01 | 7.510437800000001e+01 | 3.760000000000000e-05 | 1.170851900000000e+01 | FAIL |
| Hyperpolarizability w=0.1 Im | -3.078915300000000e-01 | -3.995406400000000e-01 | 7.419999999999999e-07 | 9.164910999999998e-02 | FAIL |
| Born charge O XX w=0.0 | -1.485210000000000e-01 | -1.485190000000000e-01 | 7.430000000000000e-06 | -1.999999999974245e-06 | PASS |
| Born charge O YY w=0.0 | -3.459070000000000e-01 | -3.459000000000000e-01 | 1.730000000000000e-03 | -7.000000000034756e-06 | PASS |
| Born charge O ZZ w=0.0 | -3.259750000000000e-01 | -3.269900000000000e-02 | 1.630000000000000e-05 | -2.932760000000000e-01 | FAIL |
| Born charge diff w=0.0 | -5.505400000000000e-02 | 1.185000000000000e-02 | 5.920000000000000e-05 | -6.690399999999999e-02 | FAIL |
| Born charge O XX w=0.1 | -1.921800000000000e-01 | -1.921780000000000e-01 | 9.609999999999999e-08 | -2.000000000002000e-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 | -1.584240000000000e-01 | 1.195110000000000e-01 | 5.980000000000000e-06 | -2.779350000000000e-01 | FAIL |
| Born charge diff w=0.1 | -1.158220000000000e-01 | -5.075000000000000e-02 | 2.540000000000000e-04 | -6.507199999999999e-02 | FAIL |
| Born charge O XX w=-0.2 | -3.508250000000000e-01 | -3.508420000000000e-01 | 1.750000000000000e-05 | 1.699999999998925e-05 | PASS |
| Born charge O YY w=-0.2 | -6.100840000000000e-01 | -6.100790000000000e-01 | 3.050000000000000e-05 | -4.999999999921734e-06 | PASS |
| Born charge O ZZ w=-0.2 | -2.027361000000000e+00 | -1.772797000000000e+00 | 8.860000000000000e-06 | -2.545640000000000e-01 | FAIL |
| Born charge diff w=-0.2 | -1.889870000000000e-01 | -1.415050000000000e-01 | 7.080000000000000e-06 | -4.748200000000000e-02 | FAIL |