Input 20-eigensolver.03-plan.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 4.810000000000000e-02 0.000000000000000e+00 PASS
Eigenvalue 1 -1.453825100000000e+01 -1.453825250000000e+01 1.650000000000000e-06 1.499999999765578e-06 PASS
Eigenvalue 2 -8.140945000000000e+00 -8.140946000000000e+00 1.100000000000000e-06 9.999999992515995e-07 PASS
Eigenvalue 3 -8.140945000000000e+00 -8.140945500000001e+00 1.650000000000000e-06 5.000000005139782e-07 PASS
Eigenvalue 4 -8.106230999999999e+00 -8.106231999999999e+00 1.100000000000000e-06 9.999999992515995e-07 PASS
Partial charge 1 4.157000000000000e+00 4.157000000000000e+00 2.080000000000000e-02 0.000000000000000e+00 PASS
Partial charge 2 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Partial charge 3 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
Partial charge 4 9.610000000000000e-01 9.610000000000000e-01 4.810000000000000e-02 0.000000000000000e+00 PASS
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