Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2023a_mpi_omp

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478497e+00 -2.002259026478495e+00 1.000000000000000e-04 -2.220446049250313e-15 PASS
Energy [step 100] -1.975208529592936e+00 -1.975208529592941e+00 1.000000000000000e-04 5.329070518200751e-15 PASS
Multipoles [step 0] -9.200973316580985e-15 4.218847493575595e-15 1.000000000000000e-04 -1.341982081015658e-14 PASS
Multipoles [step 100] -1.775880236283143e+00 -1.775880236283155e+00 1.000000000000000e-04 1.243449787580175e-14 PASS
Populations [step 0] 1.203706215242022e-35 0.000000000000000e+00 1.000000000000000e-04 1.203706215242022e-35 PASS
Populations [step 100] -1.723863675538927e-01 -1.723863675538920e-01 1.000000000000000e-04 -7.216449660063518e-16 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ionch [step 100] 9.999999807596133e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038672829198e-08 PASS
Projections 1-1 [step 0] -3.469446951953614e-18 0.000000000000000e+00 1.000000000000000e-04 -3.469446951953614e-18 PASS
Projections 1-1 [step 100] 7.315214730048172e-02 7.315214730048247e-02 1.000000000000000e-04 -7.494005416219807e-16 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] 8.101158632811689e-16 8.373663656771763e-17 1.000000000000000e-04 7.263792267134513e-16 PASS
Compare to other inputs