Input 02-qd_2e_2d.02-td.inp

Commits > Commit dbbd967b788cdda4a2df74a46ac2e5066a09d99b > Run cuda-serial: [foss2022a-cuda-mpi]

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] 3.935727829705796e+00 3.935727829706000e+00 1.000000000000000e-04 -2.042810365310288e-13 PASS
Energy [step 100] 3.935727829644967e+00 3.935727829645000e+00 1.000000000000000e-04 -3.241851231905457e-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
Compare to other inputs