Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478496e+00 -2.002259026478495e+00 1.000000000000000e-04 -1.332267629550188e-15 PASS
Energy [step 100] -1.975208529592929e+00 -1.975208529592941e+00 1.000000000000000e-04 1.199040866595169e-14 PASS
Multipoles [step 0] 8.285580546618524e-16 4.218847493575595e-15 1.000000000000000e-04 -3.390289438913743e-15 PASS
Multipoles [step 100] -1.775880236283149e+00 -1.775880236283155e+00 1.000000000000000e-04 5.551115123125783e-15 PASS
Populations [step 0] 9.765704112358897e-35 0.000000000000000e+00 1.000000000000000e-04 9.765704112358897e-35 PASS
Populations [step 100] -1.723863675538860e-01 -1.723863675538920e-01 1.000000000000000e-04 5.967448757360216e-15 PASS
Ionch [step 0] 9.999999999999999e-01 1.000000000000000e+00 1.000000000000000e-04 -1.110223024625157e-16 PASS
Ionch [step 100] 9.999999807596109e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038905976033e-08 PASS
Projections 1-1 [step 0] 9.882157715984347e-18 0.000000000000000e+00 1.000000000000000e-04 9.882157715984347e-18 PASS
Projections 1-1 [step 100] 7.315214730049574e-02 7.315214730048247e-02 1.000000000000000e-04 1.326716514427062e-14 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 4.966848897329434e-16 8.373663656771763e-17 1.000000000000000e-04 4.129482531652257e-16 PASS
Compare to other inputs