Input 20-eigensolver.07-chebyshev.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_cuda_mpi_omp

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