Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_intel-2022a_serial_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478506e+00 -2.002259026478495e+00 1.000000000000000e-04 -1.065814103640150e-14 PASS
Energy [step 100] -1.975208529592947e+00 -1.975208529592941e+00 1.000000000000000e-04 -5.329070518200751e-15 PASS
Multipoles [step 0] -2.783803625057058e-15 4.218847493575595e-15 1.000000000000000e-04 -7.002651118632653e-15 PASS
Multipoles [step 100] -1.775880236283145e+00 -1.775880236283155e+00 1.000000000000000e-04 1.021405182655144e-14 PASS
Populations [step 0] 8.761385119410602e-36 0.000000000000000e+00 1.000000000000000e-04 8.761385119410602e-36 PASS
Populations [step 100] -1.723863675538910e-01 -1.723863675538920e-01 1.000000000000000e-04 9.714451465470120e-16 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 2.220446049250313e-16 PASS
Ionch [step 100] 9.999999807596135e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038650624738e-08 PASS
Projections 1-1 [step 0] -2.959963702380589e-18 0.000000000000000e+00 1.000000000000000e-04 -2.959963702380589e-18 PASS
Projections 1-1 [step 100] 7.315214730049012e-02 7.315214730048247e-02 1.000000000000000e-04 7.646661082105766e-15 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -8.838107350720387e-16 8.373663656771763e-17 1.000000000000000e-04 -9.675473716397562e-16 PASS
Compare to other inputs