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)

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.