Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run cmake_foss_2022a_min_mpi

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478496e+00 -2.002259026478495e+00 1.000000000000000e-04 -8.881784197001252e-16 PASS
Energy [step 100] -1.975208529592936e+00 -1.975208529592941e+00 1.000000000000000e-04 4.884981308350689e-15 PASS
Multipoles [step 0] -1.731947918415244e-14 4.218847493575595e-15 1.000000000000000e-04 -2.153832667772804e-14 PASS
Multipoles [step 100] -1.775880236283180e+00 -1.775880236283155e+00 1.000000000000000e-04 -2.509104035652854e-14 PASS
Populations [step 0] 1.109335647967044e-31 0.000000000000000e+00 1.000000000000000e-04 1.109335647967044e-31 PASS
Populations [step 100] -1.723863675538942e-01 -1.723863675538920e-01 1.000000000000000e-04 -2.248201624865942e-15 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ionch [step 100] 9.999999807596135e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038650624738e-08 PASS
Projections 1-1 [step 0] -3.330669073875470e-16 0.000000000000000e+00 1.000000000000000e-04 -3.330669073875470e-16 PASS
Projections 1-1 [step 100] 7.315214730048147e-02 7.315214730048247e-02 1.000000000000000e-04 -9.992007221626409e-16 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 1.486658018912124e-15 8.373663656771763e-17 1.000000000000000e-04 1.402921382344406e-15 PASS
Compare to other inputs