Input 02-qd_2e_2d.02-td.inp

Commits > Commit b2c9b4a951ad3e3faeb99c2d543d652f634c0371 > Run eb_foss-2022a_mpi_debug

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787677e+00 3.915739296788000e+00 1.000000000000000e-04 -3.224087663511455e-13 PASS
Energy [step 50] 3.935727829705792e+00 3.935727829706000e+00 1.000000000000000e-04 -2.082778394196794e-13 PASS
Energy [step 100] 3.935727829645042e+00 3.935727829645000e+00 1.000000000000000e-04 4.263256414560601e-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] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Re) [step 100] 8.223000000000000e-02 8.223000000000000e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Im) [step 100] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Compare to other inputs