Input 02-qd_2e_2d.02-td.inp

Commits > Commit daa93de2f371acc02c8ba320d7b5759725cfd1f4 > Run eb_fosscuda-2022a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787767e+00 3.915739296788000e+00 1.000000000000000e-04 -2.327027459614328e-13 PASS
Energy [step 50] 3.935727829705874e+00 3.935727829706000e+00 1.000000000000000e-04 -1.261213355974178e-13 PASS
Energy [step 100] 3.935727829645044e+00 3.935727829645000e+00 1.000000000000000e-04 4.440892098500626e-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] -1.786000000000000e-19 0.000000000000000e+00 1.000000000000000e-04 -1.786000000000000e-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] 6.373000000000000e-20 0.000000000000000e+00 1.000000000000000e-04 6.373000000000000e-20 PASS
Compare to other inputs