Input 12-tddft-currents-to-maxwell.02-benzene-mxll-td-length-gauge.inp
Commits >
Commit 3874475d54e6d4931162c1a62f5667add8f8f561 >
Run foss_mpi_debug_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Benzene Energy [step 0] | -3.744578880864097e+01 | -3.744578880864112e+01 | 3.740000000000000e-13 | 1.492139745096210e-13 | PASS |
| Benzene Energy [step 20] | -3.744565857691547e+01 | -3.744565857691556e+01 | 3.740000000000000e-13 | 8.526512829121202e-14 | PASS |
| Benzene Multipoles [step 0] | 1.111003115582031e-14 | 0.000000000000000e+00 | 2.540000000000000e-14 | 1.111003115582031e-14 | PASS |
| Benzene Multipoles [step 20] | -2.094508926168867e-02 | -2.094497332627963e-02 | 9.000000000000000e-07 | -1.159354090438103e-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] | 1.401532253053762e-06 | 1.401527129922635e-06 | 6.000000000000000e-11 | 5.123131126896028e-12 | PASS |
| Ex (x= 0.76,y= 0,z=0) [step 400] | 9.344673657604900e-05 | 9.344667210574500e-05 | 1.000000000000000e-07 | 6.447030400041995e-11 | PASS |
| By (x= 0,y= 0,z=3.02) [step 400] | -2.958271198756710e-07 | -2.958269117779080e-07 | 2.000000000000000e-10 | -2.080977630738293e-13 | PASS |
| Benzene Dipole Ex Field from Maxwell [step 13] | 8.132652692163123e-06 | 8.132646076402673e-06 | 1.000000000000000e-10 | 6.615760450047730e-12 | PASS |