Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp
Commits >
Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Multipoles [step 0] | 2.664141858654740e-16 | 0.000000000000000e+00 | 2.540000000000000e-14 | 2.664141858654740e-16 | PASS |
| Benzene Energy [step 0] | -3.744578880864103e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 9.237055564881302e-14 | PASS |
| Benzene Energy [step 20] | -3.744565861329846e+01 | -3.744565861329850e+01 | 1.870000000000000e-12 | 4.263256414560601e-14 | PASS |
| Benzene Multipoles [step 20] | -2.094497201627576e-02 | -2.094497201627904e-02 | 1.670000000000000e-14 | 3.282096816548119e-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] | 1.401555572859955e-06 | 1.401555572859941e-06 | 1.030000000000000e-19 | 1.418780186650953e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.344499835420170e-05 | 9.344499835338481e-05 | 1.000000000000000e-14 | 8.168921268592033e-16 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.958137034434890e-07 | -2.958134462431620e-07 | 8.479999999999999e-12 | -2.572003270300882e-13 | PASS |
| Dipolar field [step 20] | 1.022777796357349e-07 | 1.022778092351507e-07 | 1.000000000000000e-12 | -2.959941583463471e-14 | PASS |