Input 01-propagators.04-etrs_lanczos.inp

Commits > Commit b6caf805fea115365f1246dd8a44b3bc3b7dd03a > Run spack_foss-2022a_ppc

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] -1.060634829657864e+01 -1.060634829657860e+01 5.300000000000000e-13 -4.085620730620576e-14 PASS
Multipoles [step 0] 3.468993768998042e-15 2.282730401188460e-15 4.670000000000000e-15 1.186263367809582e-15 PASS
Multipoles [step 20] -1.265868442788200e-01 -1.265868442788090e-01 9.620000000000000e-14 -1.096345236817342e-14 PASS
Forces [step 0] 8.537491810749787e-02 8.537491810749601e-02 8.799999999999999e-15 1.859623566247137e-15 PASS
Forces [step 20] 7.967282081338523e-02 7.967282081340320e-02 3.150000000000000e-14 -1.797173521111972e-14 PASS
Compare to other inputs