Input 02-qd_2e_2d.02-td.inp

Commits > Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b > Run cuda-mpi-omp: [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 -2.033928581113287e-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] 2.184000000000000e-19 0.000000000000000e+00 1.000000000000000e-04 2.184000000000000e-19 PASS
Density matrix (Re) [step 100] 8.223000000000000e-02 8.223000000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Im) [step 100] -8.352999999999999e-20 0.000000000000000e+00 1.000000000000000e-04 -8.352999999999999e-20 PASS
Compare to other inputs