Input 12-tddft-currents-to-maxwell.04-benzene-mxll-td-full-min-coup.inp
Commits >
Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc >
Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864101e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 1.065814103640150e-13 | PASS |
| Benzene Energy [step 20] | -3.744565859608976e+01 | -3.744565859608992e+01 | 3.740000000000000e-13 | 1.563194018672220e-13 | PASS |
| Benzene Multipoles [step 0] | 4.126402861722106e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | 4.126402861722106e-15 | PASS |
| Benzene Multipoles [step 20] | -2.094606330454077e-02 | -2.094606330454323e-02 | 1.540000000000000e-14 | 2.463307335887066e-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] | 1.401724560682050e-06 | 1.401724560682102e-06 | 1.000000000000000e-19 | -5.188076801932590e-20 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.345583057650370e-05 | 9.344575717782821e-05 | 5.000000000000000e-07 | 1.007339867549223e-08 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.963506002068340e-07 | -2.963839696133850e-07 | 2.000000000000000e-10 | 3.336940655095910e-11 | PASS |
| Diamagnetic current (x=-0.38, y= 0,z=0) [step 20] | 9.629186807743060e-09 | 9.629216431984570e-09 | 2.000000000000000e-10 | -2.962424151005090e-14 | PASS |
| Total current (x=-0.38, y= 0,z=0) [step 20] | 9.833495411996400e-05 | 9.833499753902589e-05 | 2.000000000000000e-10 | -4.341906189783955e-11 | PASS |