Input 12-tddft-currents-to-maxwell.03-benzene-mxll-td-veloc-gauge.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_cuda_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Multipoles [step 0] 5.978209147554571e-15 0.000000000000000e+00 2.540000000000000e-14 5.978209147554571e-15 PASS
Benzene Energy [step 0] -3.744578880864102e+01 -3.744578880864112e+01 3.740000000000000e-13 9.947598300641403e-14 PASS
Benzene Energy [step 20] -3.744565861329836e+01 -3.744565861329850e+01 1.870000000000000e-12 1.421085471520200e-13 PASS
Benzene Multipoles [step 20] -2.094497201627137e-02 -2.094497201627490e-02 1.360000000000000e-14 3.528427550136826e-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] 1.401555572859918e-06 1.401555572859944e-06 8.539999999999999e-20 -2.562274665444259e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344499835416780e-05 9.344499835338481e-05 1.000000000000000e-14 7.829972564418752e-16 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958137034434910e-07 -2.958134462431620e-07 8.479999999999999e-12 -2.572003289888519e-13 PASS
Dipolar field [step 20] 1.022777796357346e-07 1.022778092351507e-07 1.000000000000000e-12 -2.959941615227207e-14 PASS
Compare to other inputs