Input 02-xc_2d.01-hartree.inp

Commits > Commit 9972eae3cc35bad71f44bb929051f5e204f853a2 > Run intel_mpi_autotools: [intel2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree energy 1.111569630000000e+00 1.111614240000000e+00 1.000000000000000e-04 -4.461000000000048e-05 PASS
Hartree eigenvalues sum 1.428598340000000e+00 1.428680050000000e+00 1.000000000000000e-04 -8.171000000012363e-05 PASS
Hartree kinetic energy 3.163489800000000e-01 3.163327400000000e-01 1.000000000000000e-04 1.624000000000070e-05 PASS
Hartree external energy 4.781919500000000e-01 4.782156900000000e-01 1.000000000000000e-04 -2.374000000004983e-05 PASS
Hartree eigenvalue 1 up 6.069800000000000e-01 6.069730000000000e-01 1.000000000000000e-04 6.999999999979245e-06 PASS
Hartree eigenvalue 2 up 8.216180000000000e-01 8.216020000000001e-01 1.000000000000000e-04 1.599999999990498e-05 PASS
Hartree eigenvalue 1 dn 1.156259000000000e+00 1.156249000000000e+00 1.000000000000000e-04 9.999999999843467e-06 PASS
Hartree eigenvalue 2 dn 1.221873000000000e+00 1.221872000000000e+00 1.000000000000000e-04 9.999999999177334e-07 PASS
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