Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
Run foss-cmake-zen4: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Multipoles [step 0] | 6.374606905141410e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | 6.374606905141410e-15 | PASS |
| Benzene Energy [step 0] | -3.744578880864101e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 1.065814103640150e-13 | PASS |
| Benzene Energy [step 20] | -3.744565861329843e+01 | -3.744565861329850e+01 | 1.870000000000000e-12 | 6.394884621840902e-14 | PASS |
| Benzene Multipoles [step 20] | -2.094497201627141e-02 | -2.094497201627904e-02 | 1.670000000000000e-14 | 7.629313847345998e-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] | 1.401555572859971e-06 | 1.401555572859941e-06 | 1.030000000000000e-19 | 2.943439491708694e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.344499835420711e-05 | 9.344499835338481e-05 | 1.000000000000000e-14 | 8.222995851944748e-16 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.958137034435020e-07 | -2.958134462431620e-07 | 8.479999999999999e-12 | -2.572003400002802e-13 | PASS |
| Dipolar field [step 20] | 1.022777796357370e-07 | 1.022778092351507e-07 | 1.000000000000000e-12 | -2.959941370381745e-14 | PASS |