Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp
Commits >
Commit 968a3ff7080ffa1f89f08d37efc7416527769dec >
Run intel_mpi_autotools: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Multipoles [step 0] | 6.410158547691139e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | 6.410158547691139e-15 | PASS |
| Benzene Energy [step 0] | -3.744578880864124e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | -1.207922650792170e-13 | PASS |
| Benzene Energy [step 20] | -3.744565861329860e+01 | -3.744565861329850e+01 | 1.870000000000000e-12 | -1.065814103640150e-13 | PASS |
| Benzene Multipoles [step 20] | -2.094497201627053e-02 | -2.094497201627490e-02 | 1.360000000000000e-14 | 4.374972606413507e-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] | 1.401555572859917e-06 | 1.401555572859944e-06 | 8.539999999999999e-20 | -2.752857078576476e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.344499835425480e-05 | 9.344499835338481e-05 | 1.000000000000000e-14 | 8.699909282566809e-16 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.958137034434880e-07 | -2.958134462431620e-07 | 8.479999999999999e-12 | -2.572003260242365e-13 | PASS |
| Dipolar field [step 20] | 1.022777796357376e-07 | 1.022778092351507e-07 | 1.000000000000000e-12 | -2.959941316118697e-14 | PASS |