Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2022a_mpi

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478491e+00 -2.002259026478495e+00 1.000000000000000e-04 3.552713678800501e-15 PASS
Energy [step 100] -1.975208529592941e+00 -1.975208529592941e+00 1.000000000000000e-04 4.440892098500626e-16 PASS
Multipoles [step 0] 5.412337245047638e-16 4.218847493575595e-15 1.000000000000000e-04 -3.677613769070831e-15 PASS
Multipoles [step 100] -1.775880236283139e+00 -1.775880236283155e+00 1.000000000000000e-04 1.598721155460225e-14 PASS
Populations [step 0] 1.203706215242022e-35 0.000000000000000e+00 1.000000000000000e-04 1.203706215242022e-35 PASS
Populations [step 100] -1.723863675538930e-01 -1.723863675538920e-01 1.000000000000000e-04 -9.992007221626409e-16 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 2.220446049250313e-16 PASS
Ionch [step 100] 9.999999807596135e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038650624738e-08 PASS
Projections 1-1 [step 0] 3.469446951953614e-18 0.000000000000000e+00 1.000000000000000e-04 3.469446951953614e-18 PASS
Projections 1-1 [step 100] 7.315214730048172e-02 7.315214730048247e-02 1.000000000000000e-04 -7.494005416219807e-16 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 3.070460552478949e-16 8.373663656771763e-17 1.000000000000000e-04 2.233094186801772e-16 PASS
Compare to other inputs