Input 06-rdmft.03-gs_grid.inp

Commits > Commit f72050fe95608e153e1887ef05d1ad42dc082fde > Run cuda-mpi-omp: [foss2022a-cuda-mpi]

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-03 0.000000000000000e+00 PASS
RDMFT converged energy -1.176116684500000e+00 -1.175869933000000e+00 1.000000000000000e-03 -2.467514999999754e-04 PASS
RDMFT highest occupation number 1.946718679537000e+00 1.946806716954000e+00 1.000000000000000e-03 -8.803741700003087e-05 PASS
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