Input 23-td_qedft_breit_pxlda_adiabatic.03-td_restart.inp

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84 > Run spack_foss-2023a_valgrind

Matches

Name Value Reference Precision Difference Status
Energy [step 83] -1.351350309405802e+01 -1.351350309405791e+01 3.000000000000000e-13 -1.136868377216160e-13 PASS
Energy [step 103] -1.351351009473381e+01 -1.351351009473370e+01 4.500000000000000e-13 -1.101341240428155e-13 PASS
Multipoles [step 83] 6.218975441845903e-04 6.218975443429170e-04 3.000000000000000e-13 -1.583266937693617e-13 PASS
Multipoles [step 103] 3.990050594176784e-03 3.990050594276555e-03 3.000000000000000e-13 -9.977088599733008e-14 PASS
Compare to other inputs