Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Multipoles [step 0] | 4.126402861722106e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | 4.126402861722106e-15 | PASS |
| Benzene Energy [step 0] | -3.744578880864101e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 1.065814103640150e-13 | PASS |
| Benzene Energy [step 20] | -3.744565861329838e+01 | -3.744565861329850e+01 | 1.870000000000000e-12 | 1.136868377216160e-13 | PASS |
| Benzene Multipoles [step 20] | -2.094497201627304e-02 | -2.094497201627490e-02 | 1.360000000000000e-14 | 1.859623566247137e-15 | PASS |
| Tot. Maxwell energy [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-12 | 0.000000000000000e+00 | PASS |
| Tot. Maxwell energy [step 300] | 1.401555572859903e-06 | 1.401555572859944e-06 | 8.539999999999999e-20 | -4.086933970501999e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.344499835396860e-05 | 9.344499835338481e-05 | 1.000000000000000e-14 | 5.837886597748199e-16 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.958137034434860e-07 | -2.958134462431620e-07 | 8.479999999999999e-12 | -2.572003240125333e-13 | PASS |
| Dipolar field [step 20] | 1.022777796357332e-07 | 1.022778092351507e-07 | 1.000000000000000e-12 | -2.959941754193549e-14 | PASS |