Input 33-cg.02-additional_terms.inp

Commits > Commit 693a0d35b3d26ba3cd9b2465c2841d04084addbc > Run cuda: [foss2022a-cuda-mpi, ci-foss-full-mpi-omp-cuda]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.780000000000000e-02 0.000000000000000e+00 PASS
Eigenvalue 1 -1.483884600000000e+01 -1.483884500000000e+01 7.700000000000001e-06 -9.999999992515995e-07 PASS
Eigenvalue 2 -7.178294000000000e+00 -7.178293999999999e+00 3.590000000000000e-05 -8.881784197001252e-16 PASS
Eigenvalue 3 -7.178294000000000e+00 -7.178293999999999e+00 3.590000000000000e-05 -8.881784197001252e-16 PASS
Eigenvalue 4 -7.152715000000000e+00 -7.152715000000000e+00 3.580000000000000e-05 0.000000000000000e+00 PASS
Partial charge 1 4.123000000000000e+00 4.123000000000000e+00 2.060000000000000e-02 0.000000000000000e+00 PASS
Partial charge 2 9.690000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 1.400000000000001e-02 PASS
Partial charge 3 9.690000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 1.400000000000001e-02 PASS
Partial charge 4 9.690000000000000e-01 9.550000000000000e-01 4.780000000000000e-02 1.400000000000001e-02 PASS
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