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

Commits > Commit 6fea4ae0129736a1dfe4fc8183ca68b9f7403b45 > Run foss-cmake-zen4: [foss2023a-serial, foss-full]

Matches

Name Value Reference Precision Difference Status
Benzene Multipoles [step 0] -4.170285847873211e-15 0.000000000000000e+00 2.540000000000000e-14 -4.170285847873211e-15 PASS
Benzene Energy [step 0] -3.744578880864098e+01 -3.744578880864112e+01 3.740000000000000e-13 1.350031197944190e-13 PASS
Benzene Energy [step 20] -3.744565861329843e+01 -3.744565861329850e+01 1.870000000000000e-12 6.394884621840902e-14 PASS
Benzene Multipoles [step 20] -2.094497201628125e-02 -2.094497201627904e-02 1.670000000000000e-14 -2.206568261442499e-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] 1.401555572859932e-06 1.401555572859941e-06 1.030000000000000e-19 -8.893845946170154e-21 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344499835377490e-05 9.344499835338481e-05 1.000000000000000e-14 3.900959416602845e-16 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958137034434930e-07 -2.958134462431620e-07 8.479999999999999e-12 -2.572003310005551e-13 PASS
Dipolar field [step 20] 1.022777796357346e-07 1.022778092351507e-07 1.000000000000000e-12 -2.959941613903718e-14 PASS
Compare to other inputs