transforms.h File Reference

Functions for transforming between cartesian and solid harmonic GTOs, and for normalization of contracted GTOs. More...

#include <Eigen/Dense>

Go to the source code of this file.

Functions
void	cart2spherical (Eigen::MatrixXd &cart_ints, Eigen::MatrixXd &spherical_ints, BasisSet &bs)
void	uniform_cart_norm (Eigen::MatrixXd &my_mat, BasisSet &bs)

Detailed Description

Functions for transforming between cartesian and solid harmonic GTOs, and for normalization of contracted GTOs.

Function Documentation

cart2spherical()

void cart2spherical	(	Eigen::MatrixXd &	cart_ints,
		Eigen::MatrixXd &	spherical_ints,
		BasisSet &	bs
	)

uniform_cart_norm()

void uniform_cart_norm	(	Eigen::MatrixXd &	my_mat,
		BasisSet &	bs
	)