Input 20-eigensolver.07-chebyshev.inp

Commits > Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 > Run foss_cmake: [foss2023a-mpi, foss-full-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 4.810000000000000e-02 0.000000000000000e+00 PASS
Eigenvalue 1 -1.453825300000000e+01 -1.453825300000000e+01 1.000000000000000e-07 1.776356839400250e-15 PASS
Eigenvalue 2 -8.140947000000001e+00 -8.140946999999999e+00 1.000000000000000e-07 -1.776356839400250e-15 PASS
Eigenvalue 3 -8.140947000000001e+00 -8.140946999999999e+00 1.000000000000000e-07 -1.776356839400250e-15 PASS
Eigenvalue 4 -8.106233000000000e+00 -8.106233000000000e+00 1.000000000000000e-07 0.000000000000000e+00 PASS
Partial charge 1 4.157000000000000e+00 4.157000000000000e+00 1.000000000000000e-03 0.000000000000000e+00 PASS
Partial charge 2 9.610000000000000e-01 9.610000000000000e-01 1.000000000000000e-03 0.000000000000000e+00 PASS
Partial charge 3 9.610000000000000e-01 9.610000000000000e-01 1.000000000000000e-03 0.000000000000000e+00 PASS
Partial charge 4 9.610000000000000e-01 9.610000000000000e-01 1.000000000000000e-03 0.000000000000000e+00 PASS
Compare to other inputs