Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp

Commits > Commit 1bf2bc61d0085049d6bd7294e2825d85d95584e0 > Run cuda-mpi-omp: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 83] -1.351221987619901e+01 -1.351221987619888e+01 3.010000000000000e-13 -1.314504061156185e-13 PASS
Energy [step 103] -1.351222686779622e+01 -1.351222686779602e+01 3.420000000000000e-13 -2.007283228522283e-13 PASS
Multipoles [step 83] 5.517961619007276e-04 5.517961618581718e-04 1.400000000000000e-13 4.255580263179404e-14 PASS
Multipoles [step 103] 3.943654428791666e-03 3.943654428896824e-03 1.990000000000000e-13 -1.051580697519761e-13 PASS
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