Input 12-tddft-currents-to-maxwell.06-benzene-dipole-and-quadrupole.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864101e+01 | -3.744578235744467e+01 | 1.000000000000000e-04 | -6.451196341572540e-06 | PASS |
| Benzene Energy [step 20] | -3.744341454491941e+01 | -3.744343182885780e+01 | 3.000000000000000e-03 | 1.728393839073306e-05 | PASS |
| Benzene Multipoles [step 0] | 4.126402861722106e-15 | 0.000000000000000e+00 | 1.000000000000000e-10 | 4.126402861722106e-15 | PASS |
| Benzene Multipoles [step 20] | 9.086273319687858e-02 | 9.086271425086069e-02 | 1.000000000000000e-06 | 1.894601789342865e-08 | PASS |
| Maxwell dipole field [step 10] | 1.999417899977228e-02 | 1.999417059584510e-02 | 1.000000000000000e-08 | 8.403927179156945e-09 | PASS |