Input 04-lithium.01-ground_state.inp
Commits >
Commit 235dfa244e23366de619648bda83df5634b8df23 >
Run intel_omp_autotools: [intel2022a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total energy | -4.178869280000000e+00 | -4.178869200000000e+00 | 2.090000000000000e-06 | -7.999999951380232e-08 | PASS |
| Eigenvalues | -1.739099630000000e+00 | -1.739099250000000e+00 | 7.480000000000000e-07 | -3.799999999110071e-07 | PASS |
| Hartree | 2.706537230000000e+00 | 2.706538100000000e+00 | 1.140000000000000e-06 | -8.700000000416708e-07 | PASS |
| Int[n*v_xc] | -1.309727060000000e+00 | -1.309727120000000e+00 | 7.150000000000000e-08 | 5.999999985739635e-08 | PASS |
| Exchange | -1.002380240000000e+00 | -1.002380300000000e+00 | 5.010000000000001e-07 | 6.000000007944095e-08 | PASS |
| Correlation | -4.057924000000000e-02 | -4.057932000000000e-02 | 1.000000000000000e-06 | 7.999999999952490e-08 | PASS |
| Kinetic | 5.869460399999999e-01 | 5.869462100000000e-01 | 3.030000000000000e-07 | -1.700000000770530e-07 | PASS |
| External | -6.429393640000000e+00 | -6.429393980000000e+00 | 4.840000000000000e-07 | 3.400000005981951e-07 | PASS |
| Dipole | -3.269980000000000e-07 | 0.000000000000000e+00 | 5.000000000000000e-06 | -3.269980000000000e-07 | PASS |