Input 12-tddft-currents-to-maxwell.02-benzene-mxll-td-length-gauge.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] | -3.744565857691535e+01 | -3.744565857691556e+01 | 3.740000000000000e-13 | 2.060573933704291e-13 | PASS |
| Benzene Multipoles [step 0] | 4.126402861722106e-15 | 0.000000000000000e+00 | 2.540000000000000e-14 | 4.126402861722106e-15 | PASS |
| Benzene Multipoles [step 20] | -2.094508926169508e-02 | -2.094497332627963e-02 | 9.000000000000000e-07 | -1.159354154518788e-07 | PASS |
| Tot. Maxwell energy [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 9.999999999999999e-21 | 0.000000000000000e+00 | PASS |
| Tot. Maxwell energy [step 300] | 1.401532253053744e-06 | 1.401527129922635e-06 | 6.000000000000000e-11 | 5.123131108896578e-12 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.344673657598270e-05 | 9.344667210574500e-05 | 1.000000000000000e-07 | 6.447023770145711e-11 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.958271198756610e-07 | -2.958269117779080e-07 | 2.000000000000000e-10 | -2.080977530682526e-13 | PASS |
| Benzene Dipole Ex Field from Maxwell [step 13] | 8.132652692163094e-06 | 8.132646076402673e-06 | 1.000000000000000e-10 | 6.615760421248610e-12 | PASS |