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) 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) psi4.core.Vector

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

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.