Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 3d047708c1ab8d71894fb240c9b3cff2ecebd198 > Run foss-mpi-min: [foss2022a-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.013509098871790e+00 -2.013509098871892e+00 1.150000000000000e-13 1.016964290556643e-13 PASS
Energy [step 100] -1.989121104550111e+00 -1.989121104550150e+00 4.510000000000000e-14 3.885780586188048e-14 PASS
Multipoles [step 0] 4.440892098500626e-15 4.218847493575595e-15 1.000000000000000e-04 2.220446049250313e-16 PASS
Multipoles [step 100] -1.612839439177034e+00 -1.612839439176902e+00 1.660000000000000e-13 -1.321165399303936e-13 PASS
Populations [step 0] 6.240013019814637e-32 0.000000000000000e+00 1.000000000000000e-04 6.240013019814637e-32 PASS
Populations [step 100] -1.748307636292368e-01 -1.748307636292393e-01 5.950000000000000e-13 2.525757381022231e-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] -2.498001805406602e-16 0.000000000000000e+00 1.000000000000000e-04 -2.498001805406602e-16 PASS
Projections 1-1 [step 100] 5.184501854146405e-02 5.184501854148654e-02 2.760000000000000e-13 -2.249589403646723e-14 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -4.267419750902945e-16 8.373663656771763e-17 1.000000000000000e-04 -5.104786116580122e-16 PASS
Compare to other inputs