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.