Input 02-qd_2e_2d.02-td.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_mpi_min_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787661e+00 3.915739296788000e+00 1.000000000000000e-04 -3.383959779057477e-13 PASS
Energy [step 50] 3.935727829705808e+00 3.935727829706000e+00 1.000000000000000e-04 -1.914024494453770e-13 PASS
Energy [step 100] 3.935727829645024e+00 3.935727829645000e+00 1.000000000000000e-04 2.398081733190338e-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
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