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

Commits > Commit 7674d3f014e9528d45a88358f14173f28daae041 > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
Benzene Multipoles [step 0] 2.996862572808291e-15 0.000000000000000e+00 2.540000000000000e-14 2.996862572808291e-15 PASS
Benzene Energy [step 0] -3.744578880864107e+01 -3.744578880864112e+01 3.740000000000000e-13 4.973799150320701e-14 PASS
Benzene Energy [step 20] -3.744565861329840e+01 -3.744565861329850e+01 1.870000000000000e-12 9.947598300641403e-14 PASS
Benzene Multipoles [step 20] -2.094497201627329e-02 -2.094497201627904e-02 1.670000000000000e-14 5.745404152435185e-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] 1.401555572859922e-06 1.401555572859941e-06 1.030000000000000e-19 -1.926999955003533e-20 PASS
Ex (x= 0.76,y= 0,z=0) [step 400] 9.344499835403971e-05 9.344499835338481e-05 1.000000000000000e-14 6.548987697627129e-16 PASS
By (x= 0,y= 0,z=3.02) [step 400] -2.958137034434920e-07 -2.958134462431620e-07 8.479999999999999e-12 -2.572003299947035e-13 PASS
Dipolar field [step 20] 1.022777796357350e-07 1.022778092351507e-07 1.000000000000000e-12 -2.959941568905092e-14 PASS
Compare to other inputs