Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_opt_autotools: [foss2023a-serial]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.013509098871801e+00 -2.013509098871849e+00 6.590000000000000e-14 4.840572387365683e-14 PASS
Energy [step 100] -1.989121104550135e+00 -1.989121104550133e+00 2.370000000000000e-14 -1.776356839400250e-15 PASS
Multipoles [step 0] -5.673370650994559e-15 4.218847493575595e-15 1.000000000000000e-04 -9.892218144570153e-15 PASS
Multipoles [step 100] -1.612839439177040e+00 -1.612839439176942e+00 1.170000000000000e-13 -9.836575998178887e-14 PASS
Populations [step 0] 4.246945272782433e-35 0.000000000000000e+00 1.000000000000000e-04 4.246945272782433e-35 PASS
Populations [step 100] -1.748307636292366e-01 -1.748307636292393e-01 5.950000000000000e-13 2.720046410331634e-15 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 2.220446049250313e-16 PASS
Ionch [step 100] 9.999999796208362e-01 1.000000000000000e+00 1.000000000000000e-04 -2.037916380093208e-08 PASS
Projections 1-1 [step 0] -6.516859115235217e-18 0.000000000000000e+00 1.000000000000000e-04 -6.516859115235217e-18 PASS
Projections 1-1 [step 100] 5.184501854146142e-02 5.184501854148654e-02 2.760000000000000e-13 -2.511879593214417e-14 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 1.226939535621286e-15 8.373663656771763e-17 1.000000000000000e-04 1.143202899053568e-15 PASS
Compare to other inputs