The XC Evaluator Modules

class ciderpress.dft.xc_evaluator.MappedDFTKernel(fevals, feature_list, mode, multiplicative_baseline, additive_baseline=None)

This class evaluates the XC term arising from a single DFTKernel object, using one or a list of FuncEvaluator objects.

ciderpress.dft.xc_evaluator.get_vec_eval(grid, coeffs, X, N)

Call the numba-accelerated spline evaluation routines from the interpolation package. Also returns derivatives

Parameters:

  • grid – start and end points + number of grids in each dimension

  • coeffs – coefficients of the spline

  • X – coordinates to interpolate

  • N – dimension of the interpolation (between 1 and 4, inclusive)

class ciderpress.dft.xc_evaluator2.MappedDFTKernel2(fevals, feature_list, mode, multiplicative_baseline, additive_baseline=None)

This class evaluates the XC term arising from a single DFTKernel object, using one or a list of FuncEvaluator objects.

fevals: FuncEvaluator