Input 04-lithium.01-ground_state.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run foss_valgrind_autotools: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869410000000e+00 | -4.178869200000000e+00 | 2.090000000000000e-06 | -2.099999996119095e-07 | PASS |
| Eigenvalues | -1.739099750000000e+00 | -1.739099250000000e+00 | 7.480000000000000e-07 | -5.000000000698890e-07 | PASS |
| Hartree | 2.706537240000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -8.600000001024455e-07 | PASS |
| Int[n*v_xc] | -1.309727060000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | 5.999999985739635e-08 | PASS |
| Exchange | -1.002380230000000e+00 | -1.002380300000000e+00 | 5.010000000000001e-07 | 7.000000001866624e-08 | PASS |
| Correlation | -4.057926000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 6.000000000311312e-08 | PASS |
| Kinetic | 5.869459299999999e-01 | 5.869462100000000e-01 | 3.030000000000000e-07 | -2.800000000746650e-07 | PASS |
| External | -6.429393540000000e+00 | -6.429393980000000e+00 | 4.840000000000000e-07 | 4.399999999904480e-07 | PASS |
| Dipole | -2.975440000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -2.975440000000000e-07 | PASS |