Input 02-qd_2e_2d.02-td.inp

Commits > Commit 1d082993d3bad72c6bb5f6456239111dd26ba4bd > Run cuda-mpi: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787769e+00 3.915739296788000e+00 1.000000000000000e-04 -2.309263891220326e-13 PASS
Energy [step 50] 3.935727829705796e+00 3.935727829706000e+00 1.000000000000000e-04 -2.042810365310288e-13 PASS
Energy [step 100] 3.935727829644967e+00 3.935727829645000e+00 1.000000000000000e-04 -3.286260152890463e-14 PASS
Density matrix (Re) [step 50] 8.235000000000001e-02 8.235000000000001e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Im) [step 50] 3.018000000000000e-20 0.000000000000000e+00 1.000000000000000e-04 3.018000000000000e-20 PASS
Density matrix (Re) [step 100] 8.223000000000000e-02 8.223000000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Im) [step 100] -6.148000000000000e-21 0.000000000000000e+00 1.000000000000000e-04 -6.148000000000000e-21 PASS
Compare to other inputs