Input 02-qd_2e_2d.02-td.inp

Commits > Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 > Run cuda-mpi-omp: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787770e+00 3.915739296788000e+00 1.000000000000000e-04 -2.300382107023324e-13 PASS
Energy [step 50] 3.935727829705797e+00 3.935727829706000e+00 1.000000000000000e-04 -2.029487689014786e-13 PASS
Energy [step 100] 3.935727829644968e+00 3.935727829645000e+00 1.000000000000000e-04 -3.197442310920451e-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] 2.184000000000000e-19 0.000000000000000e+00 1.000000000000000e-04 2.184000000000000e-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] -8.352999999999999e-20 0.000000000000000e+00 1.000000000000000e-04 -8.352999999999999e-20 PASS
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