Input 04-lithium.01-ground_state.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run intel-serial-debug: [intel2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869800000000e+00 | -4.178869200000000e+00 | 2.090000000000000e-06 | -5.999999999062311e-07 | PASS |
| Eigenvalues | -1.739099780000000e+00 | -1.739099250000000e+00 | 7.480000000000000e-07 | -5.300000001096095e-07 | PASS |
| Hartree | 2.706537620000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -4.799999997473492e-07 | PASS |
| Int[n*v_xc] | -1.309727180000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | -6.000000030148556e-08 | PASS |
| Exchange | -1.002380380000000e+00 | -1.002380300000000e+00 | 5.010000000000001e-07 | -7.999999995789153e-08 | PASS |
| Correlation | -4.057920000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 1.199999999992873e-07 | PASS |
| Kinetic | 5.869463500000000e-01 | 5.869462100000000e-01 | 3.030000000000000e-07 | 1.399999999263102e-07 | PASS |
| External | -6.429394250000000e+00 | -6.429393980000000e+00 | 4.840000000000000e-07 | -2.699999992472613e-07 | PASS |
| Dipole | -2.707430000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -2.707430000000000e-07 | PASS |