Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit b7dcc99023940be2b83de00317ffa33e598f3f55 > Run foss_mpi_debug_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.013509098871790e+00 -2.013509098871849e+00 6.590000000000000e-14 5.861977570020827e-14 PASS
Energy [step 100] -1.989121104550111e+00 -1.989121104550133e+00 2.370000000000000e-14 2.176037128265307e-14 PASS
Multipoles [step 0] 1.776356839400250e-15 4.218847493575595e-15 1.000000000000000e-04 -2.442490654175344e-15 PASS
Multipoles [step 100] -1.612839439177015e+00 -1.612839439176942e+00 1.170000000000000e-13 -7.283063041541027e-14 PASS
Populations [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Populations [step 100] -1.748307636292364e-01 -1.748307636292393e-01 5.950000000000000e-13 2.858824288409778e-15 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ionch [step 100] 9.999999796208362e-01 1.000000000000000e+00 1.000000000000000e-04 -2.037916380093208e-08 PASS
Projections 1-1 [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Projections 1-1 [step 100] 5.184501854146359e-02 5.184501854148654e-02 2.760000000000000e-13 -2.295386103412511e-14 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 4.909538487557485e-16 8.373663656771763e-17 1.000000000000000e-04 4.072172121880309e-16 PASS
Compare to other inputs