Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864102e+01 | -3.744578235744467e+01 | 1.000000000000000e-04 | -6.451196348677968e-06 | PASS |
| Benzene Energy [step 20] | -3.744341454491945e+01 | -3.744343182885780e+01 | 3.000000000000000e-03 | 1.728393834810049e-05 | PASS |
| Benzene Multipoles [step 0] | 5.978209147554571e-15 | 0.000000000000000e+00 | 1.000000000000000e-10 | 5.978209147554571e-15 | PASS |
| Benzene Multipoles [step 20] | 9.086273319688205e-02 | 9.086271425086069e-02 | 1.000000000000000e-06 | 1.894602136287560e-08 | PASS |
| Maxwell dipole field [step 10] | 1.999417899977329e-02 | 1.999417059584510e-02 | 1.000000000000000e-08 | 8.403928185296561e-09 | PASS |