Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 4ba99df89cd19114311b0fcb367f44d4f4e26fb8 > Run cuda-serial: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.013509098871793e+00 -2.013509098871892e+00 1.150000000000000e-13 9.858780458671390e-14 PASS
Energy [step 100] -1.989121104550137e+00 -1.989121104550150e+00 4.510000000000000e-14 1.310063169057685e-14 PASS
Multipoles [step 0] -3.228122216179831e-15 4.218847493575595e-15 1.000000000000000e-04 -7.446969709755427e-15 PASS
Multipoles [step 100] -1.612839439177038e+00 -1.612839439176902e+00 1.660000000000000e-13 -1.356692536091941e-13 PASS
Populations [step 0] 3.207091412753303e-35 0.000000000000000e+00 1.000000000000000e-04 3.207091412753303e-35 PASS
Populations [step 100] -1.748307636292360e-01 -1.748307636292393e-01 5.950000000000000e-13 3.275157922644212e-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] 5.663118763325826e-18 0.000000000000000e+00 1.000000000000000e-04 5.663118763325826e-18 PASS
Projections 1-1 [step 100] 5.184501854146430e-02 5.184501854148654e-02 2.760000000000000e-13 -2.224609385592657e-14 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -1.166059436508160e-16 8.373663656771763e-17 1.000000000000000e-04 -2.003425802185336e-16 PASS
Compare to other inputs