Input 02-qd_2e_2d.02-td.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787768e+00 3.915739296788000e+00 1.000000000000000e-04 -2.318145675417327e-13 PASS
Energy [step 50] 3.935727829705873e+00 3.935727829706000e+00 1.000000000000000e-04 -1.265654248072678e-13 PASS
Energy [step 100] 3.935727829645045e+00 3.935727829645000e+00 1.000000000000000e-04 4.529709940470639e-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] -1.163000000000000e-19 0.000000000000000e+00 1.000000000000000e-04 -1.163000000000000e-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] 2.166000000000000e-21 0.000000000000000e+00 1.000000000000000e-04 2.166000000000000e-21 PASS
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