Input 17-scfinlcao_alt.01-gs.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.390517158040000e+03 | -1.390517814050000e+03 | 6.949999999999999e-08 | 6.560100000569946e-04 | FAIL |
| Ion-ion energy | 1.601151136450000e+03 | 1.601151136450000e+03 | 8.010000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.627079921000000e+02 | -3.627088617800000e+02 | 1.810000000000000e-07 | 8.696799999938776e-04 | FAIL |
| Hartree energy | 2.714909616350000e+03 | 2.714909395650000e+03 | 1.360000000000000e-07 | 2.207000002272252e-04 | FAIL |
| Int[n*v_xc] | -3.745936973500000e+02 | -3.745936705000000e+02 | 1.870000000000000e-07 | -2.685000004021276e-05 | FAIL |
| Exchange energy | -2.628949709900000e+02 | -2.628949545900000e+02 | 1.310000000000000e-07 | -1.639999999270003e-05 | FAIL |
| Correlation energy | -2.574941240000000e+01 | -2.574940898000000e+01 | 1.290000000000000e-07 | -3.420000002307688e-06 | FAIL |
| Kinetic energy | 5.571108024000000e+02 | 5.571100544300000e+02 | 2.790000000000000e-07 | 7.479700000203593e-04 | FAIL |
| External energy | -5.975044319170000e+03 | -5.975044026320000e+03 | 2.990000000000000e-07 | -2.928499998233747e-04 | FAIL |
| Eigenvalue 1 | -2.576456700000000e+01 | -2.576458000000000e+01 | 1.290000000000000e-13 | 1.299999999915258e-05 | FAIL |
| Eigenvalue 2 | -2.255375400000000e+01 | -2.255377200000000e+01 | 1.130000000000000e-05 | 1.799999999718693e-05 | FAIL |
| Eigenvalue 3 | -2.254297100000000e+01 | -2.254297600000000e+01 | 1.130000000000000e-05 | 4.999999998034355e-06 | PASS |
| Eigenvalue 4 | -1.751809000000000e+01 | -1.751810200000000e+01 | 8.760000000000001e-06 | 1.199999999812462e-05 | FAIL |
| Eigenvalue 5 | -1.418639300000000e+01 | -1.418641000000000e+01 | 7.090000000000000e-05 | 1.699999999793533e-05 | PASS |
| Eigenvalue 6 | -1.311413500000000e+01 | -1.311415000000000e+01 | 6.560000000000000e-05 | 1.499999999943213e-05 | PASS |
| Eigenvalue 7 | -1.310082800000000e+01 | -1.310083700000000e+01 | 6.550000000000000e-06 | 9.000000002146180e-06 | FAIL |
| Eigenvalue 8 | -9.333326000000000e+00 | -9.333383000000000e+00 | 4.670000000000000e-05 | 5.699999999997374e-05 | FAIL |
| Eigenvalue 9 | -9.329618999999999e+00 | -9.329644999999999e+00 | 4.660000000000000e-05 | 2.600000000008151e-05 | PASS |
| Eigenvalue 10 | -8.677891000000001e+00 | -8.677989000000000e+00 | 4.340000000000000e-05 | 9.799999999948739e-05 | FAIL |
| Eigenvalue 11 | -8.575310000000000e+00 | -8.575360999999999e+00 | 4.290000000000000e-14 | 5.099999999913507e-05 | FAIL |
| Eigenvalue 12 | -8.565840000000000e+00 | -8.565930000000000e+00 | 4.280000000000000e-04 | 9.000000000014552e-05 | PASS |
| Eigenvalue 13 | -8.091271000000001e+00 | -8.091294999999999e+00 | 4.050000000000000e-05 | 2.399999999802560e-05 | PASS |
| Dipole Moment x | -3.157550000000000e-05 | 0.000000000000000e+00 | 1.000000000000000e-10 | -3.157550000000000e-05 | FAIL |
| Dipole Moment y | 7.098760000000000e-03 | 7.076410000000000e-03 | 3.540000000000000e-07 | 2.234999999999997e-05 | FAIL |
| Dipole Moment z | 8.004330000000000e-01 | 8.004480000000000e-01 | 4.000000000000000e-05 | -1.500000000009827e-05 | PASS |
| Partial charge 1 | 3.983000000000000e+00 | 3.983000000000000e+00 | 1.990000000000000e-02 | 4.440892098500626e-16 | PASS |
| Partial charge 2 | 9.460000000000000e-01 | 9.460000000000000e-01 | 4.730000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 3 | 7.023000000000000e+00 | 7.023000000000001e+00 | 3.510000000000000e-02 | -8.881784197001252e-16 | PASS |
| Partial charge 4 | 7.024000000000000e+00 | 7.024000000000000e+00 | 3.510000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 5 | 7.024000000000000e+00 | 7.024000000000000e+00 | 3.510000000000000e-02 | 0.000000000000000e+00 | PASS |