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Next: 17.3.2 Radial integration grid Up: 17.3 Numerical integration grid Previous: 17.3 Numerical integration grid   Contents   Index   PDF

17.3.1 Target quadrature accuracy (GRIDTHRESH)


Specify the target accuracy of integration. Radial and angular grids are generated adaptively, with the aim of integrating the Slater-Dirac functional to the specified accuracy. acc is an overall target accuracy, and is the one that should normally be used; radial and angular grid target accuracies are generated algorithmically from it. However, they can be adjusted individually by specifying accr and acca respectively. 2018-08-16