Input 02-qd_2e_2d.02-td.inp

Commits > Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 > Run cuda-serial: [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] 3.935727829705794e+00 3.935727829706000e+00 1.000000000000000e-04 -2.060573933704291e-13 PASS
Energy [step 100] 3.935727829644969e+00 3.935727829645000e+00 1.000000000000000e-04 -3.108624468950438e-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] 2.264000000000000e-19 0.000000000000000e+00 1.000000000000000e-04 2.264000000000000e-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] -1.740000000000000e-20 0.000000000000000e+00 1.000000000000000e-04 -1.740000000000000e-20 PASS
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