Input 02-qd_2e_2d.02-td.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run intel_mpi_omp_autotools: [intel2022a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787745e+00 3.915739296788000e+00 1.000000000000000e-04 -2.544631172440859e-13 PASS
Energy [step 50] 3.935727829705838e+00 3.935727829706000e+00 1.000000000000000e-04 -1.616484723854228e-13 PASS
Energy [step 100] 3.935727829645042e+00 3.935727829645000e+00 1.000000000000000e-04 4.174438572590589e-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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