Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit 235dfa244e23366de619648bda83df5634b8df23 > Run intel_omp_autotools: [intel2022a-serial]

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.013509098871794e+00 -2.013509098871892e+00 1.150000000000000e-13 9.769962616701378e-14 PASS
Energy [step 100] -1.989121104550117e+00 -1.989121104550150e+00 4.510000000000000e-14 3.264055692397960e-14 PASS
Multipoles [step 0] -3.065638040251445e-15 4.218847493575595e-15 1.000000000000000e-04 -7.284485533827041e-15 PASS
Multipoles [step 100] -1.612839439177035e+00 -1.612839439176902e+00 1.660000000000000e-13 -1.330047183500938e-13 PASS
Populations [step 0] 4.068401221747079e-34 0.000000000000000e+00 1.000000000000000e-04 4.068401221747079e-34 PASS
Populations [step 100] -1.748307636292351e-01 -1.748307636292393e-01 5.950000000000000e-13 4.218847493575595e-15 PASS
Ionch [step 0] 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 2.220446049250313e-16 PASS
Ionch [step 100] 9.999999796208362e-01 1.000000000000000e+00 1.000000000000000e-04 -2.037916380093208e-08 PASS
Projections 1-1 [step 0] 2.017027818783638e-17 0.000000000000000e+00 1.000000000000000e-04 2.017027818783638e-17 PASS
Projections 1-1 [step 100] 5.184501854146962e-02 5.184501854148654e-02 2.760000000000000e-13 -1.692396223162973e-14 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -4.495773357224085e-16 8.373663656771763e-17 1.000000000000000e-04 -5.333139722901262e-16 PASS
Compare to other inputs