Input 24-adsic_freeze_orbitals.02-td.inp

Commits > Commit c7ac96946c926bee5c46ca4221093c1f60753f5a > Run spack_foss-2023a_valgrind

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -2.002259026478485e+00 -2.002259026478495e+00 1.000000000000000e-04 1.021405182655144e-14 PASS
Energy [step 100] -1.975208529592922e+00 -1.975208529592941e+00 1.000000000000000e-04 1.953992523340276e-14 PASS
Multipoles [step 0] 4.979836050600447e-15 4.218847493575595e-15 1.000000000000000e-04 7.609885570248521e-16 PASS
Multipoles [step 100] -1.775880236283158e+00 -1.775880236283155e+00 1.000000000000000e-04 -2.664535259100376e-15 PASS
Populations [step 0] 5.480644191231050e-36 0.000000000000000e+00 1.000000000000000e-04 5.480644191231050e-36 PASS
Populations [step 100] -1.723863675538933e-01 -1.723863675538920e-01 1.000000000000000e-04 -1.276756478318930e-15 PASS
Ionch [step 0] 9.999999999999982e-01 1.000000000000000e+00 1.000000000000000e-04 -1.776356839400250e-15 PASS
Ionch [step 100] 9.999999807596121e-01 1.000000000000000e+00 1.000000000000000e-04 -1.924038794953731e-08 PASS
Projections 1-1 [step 0] -2.341077570528377e-18 0.000000000000000e+00 1.000000000000000e-04 -2.341077570528377e-18 PASS
Projections 1-1 [step 100] 7.315214730047874e-02 7.315214730048247e-02 1.000000000000000e-04 -3.733124920302089e-15 PASS
Ly [step 0] 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Ly [step 100] -5.580938114292578e-16 8.373663656771763e-17 1.000000000000000e-04 -6.418304479969754e-16 PASS
Compare to other inputs