Input 02-xc_2d.01-hartree.inp

Commits > Commit c9606f298ccf4e57d14167459d26815f7508aa3e > 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 energy 1.111569610000000e+00 1.111614240000000e+00 1.000000000000000e-04 -4.462999999987893e-05 PASS
Hartree eigenvalues sum 1.428596790000000e+00 1.428680050000000e+00 1.000000000000000e-04 -8.326000000002942e-05 PASS
Hartree kinetic energy 3.163488200000000e-01 3.163327400000000e-01 1.000000000000000e-04 1.607999999997389e-05 PASS
Hartree external energy 4.781936100000000e-01 4.782156900000000e-01 1.000000000000000e-04 -2.208000000003540e-05 PASS
Hartree eigenvalue 1 up 6.069740000000000e-01 6.069730000000000e-01 1.000000000000000e-04 1.000000000028756e-06 PASS
Hartree eigenvalue 2 up 8.216230000000000e-01 8.216020000000001e-01 1.000000000000000e-04 2.099999999993774e-05 PASS
Hartree eigenvalue 1 dn 1.156255000000000e+00 1.156249000000000e+00 1.000000000000000e-04 5.999999999950489e-06 PASS
Hartree eigenvalue 2 dn 1.221871000000000e+00 1.221872000000000e+00 1.000000000000000e-04 -1.000000000139778e-06 PASS
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