Input 04-lithium.01-ground_state.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869260000000e+00 | -4.178869520000000e+00 | 3.740000000000000e-07 | 2.600000001962144e-07 | PASS |
| Eigenvalues | -1.739099680000000e+00 | -1.739099660000000e+00 | 2.150000000000000e-07 | -2.000000010049519e-08 | PASS |
| Hartree | 2.706537160000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -9.400000000603370e-07 | PASS |
| Int[n*v_xc] | -1.309727030000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | 8.999999989711682e-08 | FAIL |
| Exchange | -1.002380200000000e+00 | -1.002380280000000e+00 | 1.040000000000000e-07 | 8.000000017993614e-08 | PASS |
| Correlation | -4.057925000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 7.000000000478845e-08 | PASS |
| Kinetic | 5.869460000000000e-01 | 5.869460700000000e-01 | 3.190000000000000e-07 | -7.000000001866624e-08 | PASS |
| External | -6.429393560000000e+00 | -6.429393800000000e+00 | 4.560000000000000e-07 | 2.399999994295854e-07 | PASS |
| Dipole | -1.396030000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -1.396030000000000e-07 | PASS |