Input 24-hartree_fock_1D.01-gs.inp

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run spack_foss-2023a_valgrind

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -4.884828460900000e+02 -4.884828460900000e+02 2.440000000000000e-07 -5.684341886080801e-14 PASS
Ion-ion energy 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Eigenvalues sum -4.873826427300000e+02 -4.873826427300000e+02 2.440000000000000e-07 0.000000000000000e+00 PASS
Hartree energy 2.031372700000000e-01 2.031372700000000e-01 1.020000000000000e-07 0.000000000000000e+00 PASS
Kinetic energy 7.350147660000000e+00 7.350147660000000e+00 3.680000000000000e-07 0.000000000000000e+00 PASS
External energy -4.602756032300000e+02 -4.602756032300000e+02 2.300000000000000e-07 0.000000000000000e+00 PASS
Direct gap 7.855000000000000e+00 7.855000000000000e+00 3.930000000000000e-02 8.881784197001252e-16 PASS
Indirect gap 7.855000000000000e+00 7.855000000000000e+00 3.930000000000000e-02 8.881784197001252e-16 PASS
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