Input 06-rdmft.03-gs_grid.inp

Commits > Commit adc9f2ea8065b70b337db7e35c2a67771b9e5a60 > Run foss-mpi-min: [foss2023a-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 -1.176087146600000e+00 -1.175869933000000e+00 1.000000000000000e-03 -2.172136000000435e-04 PASS
RDMFT highest occupation number 1.946763514839000e+00 1.946806716954000e+00 1.000000000000000e-03 -4.320211500008497e-05 PASS
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