Input 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp
Commits >
Commit eddb1a976bbe1f1b2f6bb64793dd776e6572a2b5 >
Run intel_mpi_omp_autotools: [intel2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864125e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | -1.350031197944190e-13 | PASS |
| Benzene Energy [step 20] | -3.744565859608994e+01 | -3.744565859608992e+01 | 3.740000000000000e-13 | -2.131628207280301e-14 | PASS |
| Benzene Multipoles [step 0] | -1.273067220928962e-14 | 0.000000000000000e+00 | 2.540000000000000e-14 | -1.273067220928962e-14 | PASS |
| Benzene Multipoles [step 20] | -2.094606330455783e-02 | -2.094606330454702e-02 | 1.760000000000000e-14 | -1.081079670228746e-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] | 1.401724560681954e-06 | 1.401724560682090e-06 | 1.000000000000000e-19 | -1.361605462711288e-19 | FAIL |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.345583057696570e-05 | 9.344575717782821e-05 | 5.000000000000000e-07 | 1.007339913749788e-08 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.963506002068230e-07 | -2.963839696133850e-07 | 2.000000000000000e-10 | 3.336940656197052e-11 | PASS |
| Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] | 9.629186807741950e-09 | 9.629216431984570e-09 | 2.000000000000000e-10 | -2.962424262012728e-14 | PASS |
| Total current (x=-0.38, y= 0,z=0) [step 20] | 9.833495412005870e-05 | 9.833499753902589e-05 | 2.000000000000000e-10 | -4.341896719277979e-11 | PASS |