Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp
Commits >
Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 >
Run foss_cmake: [foss2023a-mpi, foss-min-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Multipoles [step 0] | 9.559551550530026e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | 9.559551550530026e-15 | PASS |
| Benzene Energy [step 0] | -3.744578880864101e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 1.136868377216160e-13 | PASS |
| Benzene Energy [step 20] | -3.744565861329849e+01 | -3.744565861329850e+01 | 1.870000000000000e-12 | 7.105427357601002e-15 | PASS |
| Benzene Multipoles [step 20] | -2.094497201626636e-02 | -2.094497201627904e-02 | 1.670000000000000e-14 | 1.267735916243851e-14 | PASS |
| Tot. Maxwell energy [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-12 | 0.000000000000000e+00 | PASS |
| Tot. Maxwell energy [step 300] | 1.401555572859989e-06 | 1.401555572859941e-06 | 1.030000000000000e-19 | 4.764560328305439e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.344499835409980e-05 | 9.344499835338481e-05 | 1.000000000000000e-14 | 7.149906751727220e-16 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.958137034434930e-07 | -2.958134462431620e-07 | 8.479999999999999e-12 | -2.572003310005551e-13 | PASS |
| Dipolar field [step 20] | 1.022777796357354e-07 | 1.022778092351507e-07 | 1.000000000000000e-12 | -2.959941530523912e-14 | PASS |