Input 16-scfinlcao_std.01-gs.inp
Commits >
Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -1.388748110760000e+03 | -1.388748110760000e+03 | 6.940000000000000e-08 | 0.000000000000000e+00 | PASS |
| Ion-ion energy | 1.601151136450000e+03 | 1.601151136450000e+03 | 8.010000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.625612163700000e+02 | -3.625612163700000e+02 | 1.810000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 2.713253508940000e+03 | 2.713253508940000e+03 | 1.360000000000000e-07 | 0.000000000000000e+00 | PASS |
| Int[n*v_xc] | -3.744517068700000e+02 | -3.744517068700000e+02 | 1.870000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -2.627909668900000e+02 | -2.627909668900000e+02 | 2.630000000000000e-12 | 0.000000000000000e+00 | PASS |
| Correlation energy | -2.574526189000000e+01 | -2.574526191000000e+01 | 1.290000000000000e-07 | 2.000000165480742e-08 | PASS |
| Kinetic energy | 5.563896267100000e+02 | 5.563896267100000e+02 | 2.780000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -5.971006154820000e+03 | -5.971006154820000e+03 | 2.990000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -2.579722000000000e+01 | -2.579722000000000e+01 | 1.290000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 | -2.248967800000000e+01 | -2.248967800000000e+01 | 1.120000000000000e-05 | -3.552713678800501e-15 | PASS |
| Eigenvalue 3 | -2.248822200000000e+01 | -2.248821900000000e+01 | 1.120000000000000e-05 | -2.999999999531155e-06 | PASS |
| Eigenvalue 4 | -1.746306800000000e+01 | -1.746307000000000e+01 | 8.729999999999999e-05 | 1.999999998503199e-06 | PASS |
| Eigenvalue 5 | -1.416810000000000e+01 | -1.416809900000000e+01 | 7.080000000000000e-06 | -9.999999992515995e-07 | PASS |
| Eigenvalue 6 | -1.308144000000000e+01 | -1.308143800000000e+01 | 6.540000000000000e-06 | -2.000000000279556e-06 | PASS |
| Eigenvalue 7 | -1.308012800000000e+01 | -1.308012700000000e+01 | 6.540000000000000e-06 | -1.000000001027956e-06 | PASS |
| Eigenvalue 8 | -9.356052000000000e+00 | -9.356048999999999e+00 | 4.680000000000000e-05 | -3.000000001307512e-06 | PASS |
| Eigenvalue 9 | -9.354120999999999e+00 | -9.354118999999999e+00 | 4.680000000000000e-05 | -2.000000000279556e-06 | PASS |
| Eigenvalue 10 | -8.701050000000000e+00 | -8.701048000000000e+00 | 4.350000000000000e-05 | -2.000000000279556e-06 | PASS |
| Eigenvalue 11 | -8.596166000000000e+00 | -8.596164999999999e+00 | 4.300000000000000e-05 | -1.000000001027956e-06 | PASS |
| Eigenvalue 12 | -8.595014000000001e+00 | -8.595012000000001e+00 | 4.300000000000000e-05 | -2.000000000279556e-06 | PASS |
| Eigenvalue 13 | -8.110348000000000e+00 | -8.110346000000000e+00 | 4.060000000000000e-05 | -2.000000000279556e-06 | PASS |
| Dipole Moment x | 3.212710000000000e-14 | 0.000000000000000e+00 | 1.000000000000000e-10 | 3.212710000000000e-14 | PASS |
| Dipole Moment y | 1.376700000000000e-04 | 1.376700000000000e-04 | 6.879999999999999e-08 | 0.000000000000000e+00 | PASS |
| Dipole Moment z | 8.050170000000000e-01 | 8.050180000000000e-01 | 4.030000000000000e-05 | -1.000000000028756e-06 | PASS |
| Force C x | -2.659412000000000e-13 | 0.000000000000000e+00 | 1.000000000000000e-10 | -2.659412000000000e-13 | PASS |
| Force C z | -3.726556580000000e+00 | -3.726567000000000e+00 | 1.860000000000000e-05 | 1.042000000017751e-05 | PASS |
| Force Cl y | 2.330401710000000e+01 | 2.330401710000000e+01 | 1.170000000000000e-06 | 0.000000000000000e+00 | PASS |
| MATLAB point 1 | 1.232544272497100e+00 | 1.232544272497095e+00 | 1.230000000000000e-14 | 5.107025913275720e-15 | PASS |
| MATLAB point 2 | 2.499524908463000e-02 | 2.499524908463000e-02 | 1.250000000000000e-13 | 0.000000000000000e+00 | PASS |
| Partial charge 1 | 3.966000000000000e+00 | 3.973000000000000e+00 | 1.990000000000000e-02 | -6.999999999999673e-03 | PASS |
| Partial charge 2 | 9.389999999999999e-01 | 9.320000000000001e-01 | 4.660000000000000e-02 | 6.999999999999895e-03 | PASS |
| Partial charge 3 | 7.031000000000000e+00 | 7.032000000000000e+00 | 3.520000000000000e-02 | -1.000000000000334e-03 | PASS |
| Partial charge 4 | 7.031000000000000e+00 | 7.032000000000000e+00 | 3.520000000000000e-02 | -1.000000000000334e-03 | PASS |
| Partial charge 5 | 7.031000000000000e+00 | 7.032000000000000e+00 | 3.520000000000000e-02 | -1.000000000000334e-03 | PASS |