Input 03-xc.01-gs.inp

Commits > Commit 45adf9b0e5ec0c590d65885bc40efffc0d377767 > Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock energy Total -7.075775000000000e-01 -7.075695600000000e-01 8.729999999999999e-06 -7.939999999928560e-06 PASS
Hartree-Fock eigenvalue up -1.128660000000000e+00 -1.128664000000000e+00 4.400000000000000e-06 4.000000000115023e-06 PASS
Hartree-Fock eigenvalue dn -6.834480000000001e-01 -6.834740000000000e-01 2.860000000000000e-05 2.599999999997049e-05 PASS
Hartree-Fock Correlation 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Hartree-Fock Correlation 0.000000000000000e+00 0.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
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