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...

#include <laplace.h>

Public Member Functions
int	size () const

Public Attributes
Vec	points
	t_k (length n)

Vec	weights
	w_k (length n)

Detailed Description

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].

Used to make the MP2 energy denominator 1/(e_a+e_b-e_i-e_j) separable so the THC factors can collapse the orbital sums. All points and weights are strictly positive (no catastrophic cancellation).

Member Function Documentation

◆ size()

int occ::qm::cc::LaplaceGrid::size ( ) const

inline

Member Data Documentation

◆ points

Vec occ::qm::cc::LaplaceGrid::points

t_k (length n)

◆ weights

Vec occ::qm::cc::LaplaceGrid::weights

w_k (length n)

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/qm/cc/laplace.h