Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_mpi_min_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.013509098871796e+00 -2.013509098871849e+00 6.590000000000000e-14 5.284661597215745e-14 PASS
Energy [step 100] -1.989121104550114e+00 -1.989121104550133e+00 2.370000000000000e-14 1.909583602355269e-14 PASS
Multipoles [step 0] -3.108624468950438e-15 4.218847493575595e-15 1.000000000000000e-04 -7.327471962526033e-15 PASS
Multipoles [step 100] -1.612839439177031e+00 -1.612839439176942e+00 1.170000000000000e-13 -8.881784197001252e-14 PASS
Populations [step 0] 3.081487911019577e-33 0.000000000000000e+00 1.000000000000000e-04 3.081487911019577e-33 PASS
Populations [step 100] -1.748307636292373e-01 -1.748307636292393e-01 5.950000000000000e-13 1.970645868709653e-15 PASS
Ionch [step 0] 9.999999999999999e-01 1.000000000000000e+00 1.000000000000000e-04 -1.110223024625157e-16 PASS
Ionch [step 100] 9.999999796208360e-01 1.000000000000000e+00 1.000000000000000e-04 -2.037916402297668e-08 PASS
Projections 1-1 [step 0] -5.551115123125783e-17 0.000000000000000e+00 1.000000000000000e-04 -5.551115123125783e-17 PASS
Projections 1-1 [step 100] 5.184501854146327e-02 5.184501854148654e-02 2.760000000000000e-13 -2.327305015370484e-14 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 5.507747036226363e-16 8.373663656771763e-17 1.000000000000000e-04 4.670380670549186e-16 PASS
Compare to other inputs