Input 01-xc_1d.02-wfs-hf.inp

Commits > Commit 968a3ff7080ffa1f89f08d37efc7416527769dec > Run foss_mpi_debug_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.370000000000000e-05 0.000000000000000e+00 PASS
Hartree-Fock Eigenvalue 1 up -1.126189000000000e+00 -1.126189000000000e+00 5.630000000000000e-06 -2.220446049250313e-16 PASS
Hartree-Fock Eigenvalue 2 up -3.155080000000000e-01 -3.155080000000000e-01 1.580000000000000e-05 0.000000000000000e+00 PASS
Hartree-Fock Eigenvalue 1 dn -1.071001000000000e+00 -1.071001000000000e+00 5.360000000000000e-06 0.000000000000000e+00 PASS
Hartree-Fock Eigenvalue 2 dn 3.012000000000000e-03 3.012000000000000e-03 3.010000000000000e-17 -4.336808689942018e-19 PASS
Hartree-Fock Total Energy -5.273627600000000e+00 -5.273627600000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock Exchange Energy -1.077178300000000e+00 -1.077178300000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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