Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 6186e1f92bb6a84e4a2e679736ea9db4d0c9eca5 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478499e+00 -2.002259026478495e+00 1.000000000000000e-04 -3.996802888650564e-15 PASS
Energy [step 100] -1.975208529592936e+00 -1.975208529592941e+00 1.000000000000000e-04 4.884981308350689e-15 PASS
Multipoles [step 0] -9.992007221626409e-15 4.218847493575595e-15 1.000000000000000e-04 -1.421085471520200e-14 PASS
Multipoles [step 100] -1.775880236283144e+00 -1.775880236283155e+00 1.000000000000000e-04 1.110223024625157e-14 PASS
Populations [step 0] 2.891904182118959e-33 0.000000000000000e+00 1.000000000000000e-04 2.891904182118959e-33 PASS
Populations [step 100] -1.723863675538930e-01 -1.723863675538920e-01 1.000000000000000e-04 -1.026956297778270e-15 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ionch [step 100] 9.999999807596135e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038650624738e-08 PASS
Projections 1-1 [step 0] -5.377642775528102e-17 0.000000000000000e+00 1.000000000000000e-04 -5.377642775528102e-17 PASS
Projections 1-1 [step 100] 7.315214730048281e-02 7.315214730048247e-02 1.000000000000000e-04 3.330669073875470e-16 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -1.866562460151044e-15 8.373663656771763e-17 1.000000000000000e-04 -1.950299096718762e-15 PASS
Compare to other inputs