Input 02-qd_2e_2d.02-td.inp

Commits > Commit 08b73ec86c1ce3969ff61040f8f54a592910f9b6 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
Energy [step 1] 3.915739296787643e+00 3.915739296788000e+00 1.000000000000000e-04 -3.570477247194503e-13 PASS
Energy [step 50] 3.935727829705783e+00 3.935727829706000e+00 1.000000000000000e-04 -2.167155344068306e-13 PASS
Energy [step 100] 3.935727829645008e+00 3.935727829645000e+00 1.000000000000000e-04 7.993605777301127e-15 PASS
Density matrix (Re) [step 50] 8.235000000000001e-02 8.235000000000001e-02 1.000000000000000e-04 0.000000000000000e+00 PASS
Density matrix (Im) [step 50] -3.591000000000000e-19 0.000000000000000e+00 1.000000000000000e-04 -3.591000000000000e-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] -1.578000000000000e-20 0.000000000000000e+00 1.000000000000000e-04 -1.578000000000000e-20 PASS
Compare to other inputs