Input 01-propagators.04-etrs_lanczos.inp

Commits > Commit 42d5c2c12b8376ac01df1778205b77ce6ca96480 > Run spack_foss-2022a_cuda_serial

Matches

Name Value Reference Precision Difference Status
Energy [step 0] -1.060684240205380e+01 -1.060684240205380e+01 5.300000000000000e-14 0.000000000000000e+00 PASS
Energy [step 20] -1.060634829657863e+01 -1.060634829657860e+01 5.300000000000000e-13 -3.197442310920451e-14 PASS
Multipoles [step 0] 1.405064907196267e-15 2.282730401188460e-15 4.670000000000000e-15 -8.776654939921929e-16 PASS
Multipoles [step 20] -1.265868442789007e-01 -1.265868442788090e-01 9.620000000000000e-14 -9.173217740965356e-14 PASS
Forces [step 0] 8.537491810749476e-02 8.537491810749601e-02 8.799999999999999e-15 -1.249000902703301e-15 PASS
Forces [step 20] 7.967282081342297e-02 7.967282081340320e-02 3.150000000000000e-14 1.977584762613560e-14 PASS
Compare to other inputs