Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp
Commits >
Commit 6dda27ed08cd9fd2b2f861e6109ead2bd6d3cd56 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Multipoles [step 0] | -1.510418736695378e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | -1.510418736695378e-15 | PASS |
| Benzene Energy [step 0] | -3.744578880864108e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 4.263256414560601e-14 | PASS |
| Benzene Energy [step 20] | -3.744565861329842e+01 | -3.744565861329850e+01 | 1.870000000000000e-12 | 7.815970093361102e-14 | PASS |
| Benzene Multipoles [step 20] | -2.094497201627617e-02 | -2.094497201627490e-02 | 1.360000000000000e-14 | -1.269817584415023e-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] | 1.401555572859934e-06 | 1.401555572859944e-06 | 8.539999999999999e-20 | -1.058791184067875e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.344499835461940e-05 | 9.344499835338481e-05 | 1.000000000000000e-14 | 1.234594566336400e-15 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.958137034434910e-07 | -2.958134462431620e-07 | 8.479999999999999e-12 | -2.572003289888519e-13 | PASS |
| Dipolar field [step 20] | 1.022777796357332e-07 | 1.022778092351507e-07 | 1.000000000000000e-12 | -2.959941756840527e-14 | PASS |