Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp
Commits >
Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Multipoles [step 0] | 2.996862572808291e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | 2.996862572808291e-15 | PASS |
| Benzene Energy [step 0] | -3.744578880864107e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 4.973799150320701e-14 | PASS |
| Benzene Energy [step 20] | -3.744565861329840e+01 | -3.744565861329850e+01 | 1.870000000000000e-12 | 9.947598300641403e-14 | PASS |
| Benzene Multipoles [step 20] | -2.094497201627329e-02 | -2.094497201627904e-02 | 1.670000000000000e-14 | 5.745404152435185e-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] | 1.401555572859922e-06 | 1.401555572859941e-06 | 1.030000000000000e-19 | -1.926999955003533e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.344499835403971e-05 | 9.344499835338481e-05 | 1.000000000000000e-14 | 6.548987697627129e-16 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.958137034434920e-07 | -2.958134462431620e-07 | 8.479999999999999e-12 | -2.572003299947035e-13 | PASS |
| Dipolar field [step 20] | 1.022777796357350e-07 | 1.022778092351507e-07 | 1.000000000000000e-12 | -2.959941568905092e-14 | PASS |