Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 > Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.013509098871792e+00 -2.013509098871892e+00 1.150000000000000e-13 9.992007221626409e-14 PASS
Energy [step 100] -1.989121104550112e+00 -1.989121104550150e+00 4.510000000000000e-14 3.774758283725532e-14 PASS
Multipoles [step 0] 7.105427357601002e-15 4.218847493575595e-15 1.000000000000000e-04 2.886579864025407e-15 PASS
Multipoles [step 100] -1.612839439177027e+00 -1.612839439176902e+00 1.660000000000000e-13 -1.254552017826427e-13 PASS
Populations [step 0] 3.081487911019577e-33 0.000000000000000e+00 1.000000000000000e-04 3.081487911019577e-33 PASS
Populations [step 100] -1.748307636292376e-01 -1.748307636292393e-01 5.950000000000000e-13 1.665334536937735e-15 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 2.220446049250313e-16 PASS
Ionch [step 100] 9.999999796208359e-01 1.000000000000000e+00 1.000000000000000e-04 -2.037916413399898e-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] 5.184501854146500e-02 5.184501854148654e-02 2.760000000000000e-13 -2.153832667772804e-14 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 5.004677228193088e-16 8.373663656771763e-17 1.000000000000000e-04 4.167310862515912e-16 PASS
Compare to other inputs