gto.h File Reference

#include <array>
#include <fmt/core.h>
#include <gau2grid/gau2grid.h>
#include <occ/core/linear_algebra.h>
#include <occ/core/log.h>
#include <occ/core/timings.h>
#include <occ/core/util.h>
#include <occ/gto/shell_order.h>
#include <occ/qm/shell.h>
#include <string>
#include <vector>

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Classes
struct	occ::gto::GTOValues
struct	occ::gto::Momenta
struct	occ::gto::MomentaSpherical

Namespaces
namespace	occ
namespace	occ::gto
	evaluation Gaussian-type orbitals, their derivatives etc.

Functions
std::string	occ::gto::component_label (int i, int j, int k, int l)
template<bool Cartesian = true>
std::vector< std::string >	occ::gto::shell_component_labels (int l)
constexpr unsigned int	occ::gto::num_subshells (bool cartesian, unsigned int l)
double	occ::gto::cartesian_normalization_factor (int l, int m, int n)
std::vector< Momenta >	occ::gto::cartesian_subshell_ordering (int l)
std::vector< MomentaSpherical >	occ::gto::spherical_subshell_ordering (int l)
void	occ::gto::evaluate_basis (const qm::AOBasis &basis, Mat3NConstRef grid_pts, GTOValues &gto_values, int max_derivative)
GTOValues	occ::gto::evaluate_basis (const qm::AOBasis &basis, Mat3NConstRef grid_pts, int max_derivative)
Vec	occ::gto::evaluate_decay_cutoff (const qm::AOBasis &basis, double threshold=1e-12)
template<int angular_momentum>
std::vector< std::array< int, angular_momentum > >	occ::gto::cartesian_gaussian_power_index_arrays ()
Mat	occ::gto::cartesian_to_spherical_transformation_matrix (int l)
Mat	occ::gto::spherical_to_cartesian_transformation_matrix (int l)
Mat	occ::gto::transform_density_matrix_spherical_to_cartesian (const qm::AOBasis &basis_sph, const Mat &D_sph)
Mat	occ::gto::transform_density_matrix_cartesian_to_spherical (const qm::AOBasis &basis_cart, const Mat &D_cart)

Variables
constexpr char	occ::gto::shell_labels [] = "SPDFGHIKMNOQRTUVWXYZ"