NumIntHelper¶

class psi4.core.NumIntHelper

Bases: pybind11_object

Computes numerical integrals using a DFT grid.

Methods Summary

 dd_density_integral(self, grid_data, D) Compute an integral int rho(r) f(r) where f is a vector-valued function. density_integral(self, grid_data, D) Compute an integral int rho(r) f(r) where f is a vector-valued function. numint_grid(self) potential_integral(self, arg0) Compute an integral int chi_mu(r) chi_nu(r) f(r) where f is a scalar function represented for each block of points of the integration grid as a vector of n_points.

Methods Documentation

dd_density_integral(self: psi4.core.NumIntHelper, grid_data: List[psi4.core.Matrix], D: psi4.core.Matrix)

Compute an integral int rho(r) f(r) where f is a vector-valued function. f is represented for each block of points of the integration grid as a matrix (n_data, n_points). Return has shape (n_atoms, n_data)

density_integral(self: psi4.core.NumIntHelper, grid_data: List[psi4.core.Matrix], D: psi4.core.Matrix)

Compute an integral int rho(r) f(r) where f is a vector-valued function. f is represented for each block of points of the integration grid as a matrix (n_data, n_points). Return has shape (n_data)

numint_grid(self: psi4.core.NumIntHelper)
potential_integral(self: psi4.core.NumIntHelper, arg0: List[psi4.core.Vector])

Compute an integral int chi_mu(r) chi_nu(r) f(r) where f is a scalar function represented for each block of points of the integration grid as a vector of n_points.