Input 24-o2-spin.01-gs.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -3.141062482000000e+01 | -3.141062482000000e+01 | 1.570000000000000e-07 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -7.260549290000000e+00 | -7.260549290000000e+00 | 3.630000000000000e-07 | 0.000000000000000e+00 | PASS |
| Hartree energy | 4.194937078000000e+01 | 4.194937078000000e+01 | 2.100000000000000e-07 | 0.000000000000000e+00 | PASS |
| Exchange energy | -5.904062550000000e+00 | -5.904062550000000e+00 | 2.950000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -7.003958900000000e-01 | -7.003958900000000e-01 | 3.500000000000000e-07 | 0.000000000000000e+00 | PASS |
| Kinetic energy | 2.026889503000000e+01 | 2.026889503000000e+01 | 1.010000000000000e-07 | 0.000000000000000e+00 | PASS |
| External energy | -1.027685471100000e+02 | -1.027685471100000e+02 | 5.140000000000000e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 up | -1.240827000000000e+00 | -1.240827000000000e+00 | 6.200000000000000e-15 | 2.220446049250313e-16 | PASS |
| Eigenvalue 1 dn | -1.194001000000000e+00 | -1.194001000000000e+00 | 5.970000000000000e-06 | -2.220446049250313e-16 | PASS |
| Eigenvalue 2 up | -7.902330000000000e-01 | -7.902330000000000e-01 | 3.950000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 2 dn | -7.276300000000000e-01 | -7.276300000000000e-01 | 3.640000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 up | -5.207540000000001e-01 | -5.207540000000001e-01 | 2.600000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 dn | -4.865400000000000e-01 | -4.865400000000000e-01 | 2.430000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 up | -4.919010000000000e-01 | -4.919010000000000e-01 | 2.460000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 4 dn | -4.267310000000000e-01 | -4.267310000000000e-01 | 2.130000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 up | -4.919010000000000e-01 | -4.919010000000000e-01 | 2.460000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 dn | -4.267310000000000e-01 | -4.267310000000000e-01 | 2.130000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 up | -2.316500000000000e-01 | -2.316500000000000e-01 | 1.160000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 6 dn | -1.528020000000000e-01 | -1.528020000000000e-01 | 7.640000000000000e-06 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 up | -2.316500000000000e-01 | -2.316500000000000e-01 | 1.160000000000000e-04 | 0.000000000000000e+00 | PASS |
| Eigenvalue 7 dn | -1.528020000000000e-01 | -1.528020000000000e-01 | 7.640000000000000e-06 | 0.000000000000000e+00 | PASS |
| Force | 9.405050370000000e-02 | 9.405050370000001e-02 | 4.700000000000000e-09 | -1.387778780781446e-17 | PASS |
| Partial charge 1 | 6.000000000000000e+00 | 6.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |
| Partial charge 2 | 6.000000000000000e+00 | 6.000000000000000e+00 | 1.000000000000000e-01 | 0.000000000000000e+00 | PASS |