laplace.h File Reference

#include <occ/core/linear_algebra.h>

Include dependency graph for laplace.h:

Classes
struct	occ::qm::cc::LaplaceGrid
	Least-squares "Laplace" quadrature for the inverse function on a range: 1/x ~= sum_k weights(k) * exp(-x * points(k)) for x in [xmin, xmax]. More...

Namespaces
namespace	occ
namespace	occ::qm
	quantum mechanics/quantum chemistry functionality including Hartree-Fock and more
namespace	occ::qm::cc

Functions
LaplaceGrid	occ::qm::cc::laplace_grid (double xmin, double xmax, int n)
	Build an n-point Laplace grid approximating 1/x over [xmin, xmax] (require 0 < xmin <= xmax).
double	occ::qm::cc::laplace_max_rel_error (const LaplaceGrid &grid, double xmin, double xmax, int n_sample=64)
	Max relative error max_x |1 - x * sum_k w_k e^{-x t_k}| of grid, sampled on n_sample log-spaced x in [xmin, xmax] (testing / diagnostics).