occ::gto Namespace Reference

evaluation Gaussian-type orbitals, their derivatives etc. More...

Namespaces
namespace	io
namespace	basis_sets

Classes
struct	GTOValues
struct	Momenta
struct	MomentaSpherical
struct	Shell
class	AOBasis
struct	Atom
	Class representing and holding data for an Atom in 3D space. More...

Enumerations
enum	ShellOrder { Default , Gaussian , Molden }

Functions
std::string	component_label (int i, int j, int k, int l)
template<bool Cartesian = true>
std::vector< std::string >	shell_component_labels (int l)
constexpr unsigned int	num_subshells (bool cartesian, unsigned int l)
double	cartesian_normalization_factor (int l, int m, int n)
std::vector< Momenta >	cartesian_subshell_ordering (int l)
std::vector< MomentaSpherical >	spherical_subshell_ordering (int l)
void	evaluate_basis (const gto::AOBasis &basis, Mat3NConstRef grid_pts, GTOValues &gto_values, int max_derivative)
GTOValues	evaluate_basis (const gto::AOBasis &basis, Mat3NConstRef grid_pts, int max_derivative)
void	evaluate_basis_for_shells (const gto::AOBasis &basis, Mat3NConstRef grid_pts, GTOValues &gto_values, int max_derivative, const std::vector< size_t > &shell_indices)
	Evaluate basis functions for a subset of shells only shell_indices: list of shell indices to evaluate Output gto_values will have full nbf columns but only the specified shells populated.
GTOValues	evaluate_basis_subset (const gto::AOBasis &basis, Mat3NConstRef grid_pts, int max_derivative, const std::vector< int > &shell_indices)
	Evaluate basis functions for a subset of shells, PACKED into a compact GTOValues whose columns span only those shells: phi is (npts x nbf_local) with nbf_local = sum of the subset's shell sizes, laid out in the order of shell_indices.
Vec	evaluate_decay_cutoff (const gto::AOBasis &basis, double threshold=1e-12)
template<int angular_momentum>
std::vector< std::array< int, angular_momentum > >	cartesian_gaussian_power_index_arrays ()
Mat	cartesian_to_spherical_transformation_matrix (int l)
Mat	spherical_to_cartesian_transformation_matrix (int l)
Mat	transform_density_matrix_spherical_to_cartesian (const gto::AOBasis &basis_sph, const Mat &D_sph)
Mat	transform_density_matrix_cartesian_to_spherical (const gto::AOBasis &basis_cart, const Mat &D_cart)
void	to_json (nlohmann::json &J, const Shell &shell)
void	from_json (const nlohmann::json &J, Shell &shell)
std::vector< Mat >	cartesian_gaussian_rotation_matrices (int lmax, const Mat3 &rotation)
std::vector< Mat >	spherical_gaussian_rotation_matrices (int lmax, const Mat3 &rotation)
double	gto_norm (int l, double alpha)
template<bool cartesian, ShellOrder order = Default, typename F>
void	iterate_over_shell (F &&f, int l)
template<ShellOrder order = Default>
int	shell_index_cartesian (int i, int j, int k, int l)=delete
template<>
int	shell_index_cartesian< ShellOrder::Default > (int i, int j, int k, int l)
template<>
int	shell_index_cartesian< ShellOrder::Gaussian > (int i, int j, int k, int l)
template<>
int	shell_index_cartesian< ShellOrder::Molden > (int i, int j, int k, int l)
template<ShellOrder order = Default>
int	shell_index_spherical (int l, int m)=delete
template<>
int	shell_index_spherical< ShellOrder::Default > (int l, int m)
template<>
int	shell_index_spherical< ShellOrder::Gaussian > (int l, int m)
template<>
int	shell_index_spherical< ShellOrder::Molden > (int l, int m)
template<bool cartesian, occ::gto::ShellOrder order = occ::gto::ShellOrder::Default, typename F>
void	iterate_over_shell_pair (F &&f, int l_i, int l_j)

Variables
constexpr char	shell_labels [] = "SPDFGHIKMNOQRTUVWXYZ"
constexpr auto	OCC_MINIMAL_BASIS = "sto-3g"

Detailed Description

evaluation Gaussian-type orbitals, their derivatives etc.

Enumeration Type Documentation

ShellOrder

enum occ::gto::ShellOrder

Enumerator
Default
Gaussian
Molden

Function Documentation

cartesian_gaussian_power_index_arrays()

template<int angular_momentum>

std::vector< std::array< int, angular_momentum > > occ::gto::cartesian_gaussian_power_index_arrays

(

)

cartesian_gaussian_rotation_matrices()

std::vector< Mat > occ::gto::cartesian_gaussian_rotation_matrices	(	int	lmax,
		const Mat3 &	rotation )

cartesian_normalization_factor()

double occ::gto::cartesian_normalization_factor ( int l, int m, int n )

inline

cartesian_subshell_ordering()

std::vector< Momenta > occ::gto::cartesian_subshell_ordering ( int l )

inline

cartesian_to_spherical_transformation_matrix()

Mat occ::gto::cartesian_to_spherical_transformation_matrix

(

int

l

)

component_label()

std::string occ::gto::component_label ( int i, int j, int k, int l )

inline

evaluate_basis() [1/2]

void occ::gto::evaluate_basis	(	const gto::AOBasis &	basis,
		Mat3NConstRef	grid_pts,
		GTOValues &	gto_values,
		int	max_derivative )

evaluate_basis() [2/2]

GTOValues occ::gto::evaluate_basis ( const gto::AOBasis & basis, Mat3NConstRef grid_pts, int max_derivative )

inline

evaluate_basis_for_shells()

void occ::gto::evaluate_basis_for_shells	(	const gto::AOBasis &	basis,
		Mat3NConstRef	grid_pts,
		GTOValues &	gto_values,
		int	max_derivative,
		const std::vector< size_t > &	shell_indices )

Evaluate basis functions for a subset of shells only shell_indices: list of shell indices to evaluate Output gto_values will have full nbf columns but only the specified shells populated.

evaluate_basis_subset()

GTOValues occ::gto::evaluate_basis_subset	(	const gto::AOBasis &	basis,
		Mat3NConstRef	grid_pts,
		int	max_derivative,
		const std::vector< int > &	shell_indices )

Evaluate basis functions for a subset of shells, PACKED into a compact GTOValues whose columns span only those shells: phi is (npts x nbf_local) with nbf_local = sum of the subset's shell sizes, laid out in the order of shell_indices.

Pass shell_indices ascending so the local bf layout matches ascending global bf order (makes gather/scatter contiguous). Used for block-sparse DFT XC integration where most basis functions are negligible over a spatially-localized grid batch.

evaluate_decay_cutoff()

Vec occ::gto::evaluate_decay_cutoff	(	const gto::AOBasis &	basis,
		double	threshold = 1e-12 )

from_json()

void occ::gto::from_json	(	const nlohmann::json &	J,
		Shell &	shell )

gto_norm()

double occ::gto::gto_norm	(	int	l,
		double	alpha )

iterate_over_shell()

template<bool cartesian, ShellOrder order = Default, typename F>

void occ::gto::iterate_over_shell ( F && f, int l )

inline

iterate_over_shell_pair()

template<bool cartesian, occ::gto::ShellOrder order = occ::gto::ShellOrder::Default, typename F>

void occ::gto::iterate_over_shell_pair ( F && f, int l_i, int l_j )

inline

num_subshells()

unsigned int occ::gto::num_subshells ( bool cartesian, unsigned int l )

constexpr

shell_component_labels()

template<bool Cartesian = true>

std::vector< std::string > occ::gto::shell_component_labels ( int l )

inline

shell_index_cartesian()

template<ShellOrder order = Default>

int occ::gto::shell_index_cartesian ( int i, int j, int k, int l )

inlinedelete

shell_index_cartesian< ShellOrder::Default >()

template<>

int occ::gto::shell_index_cartesian< ShellOrder::Default > ( int i, int j, int k, int l )

inline

shell_index_cartesian< ShellOrder::Gaussian >()

template<>

int occ::gto::shell_index_cartesian< ShellOrder::Gaussian > ( int i, int j, int k, int l )

inline

shell_index_cartesian< ShellOrder::Molden >()

template<>

int occ::gto::shell_index_cartesian< ShellOrder::Molden > ( int i, int j, int k, int l )

inline

shell_index_spherical()

template<ShellOrder order = Default>

int occ::gto::shell_index_spherical ( int l, int m )

inlinedelete

shell_index_spherical< ShellOrder::Default >()

template<>

int occ::gto::shell_index_spherical< ShellOrder::Default > ( int l, int m )

inline

shell_index_spherical< ShellOrder::Gaussian >()

template<>

int occ::gto::shell_index_spherical< ShellOrder::Gaussian > ( int l, int m )

inline

shell_index_spherical< ShellOrder::Molden >()

template<>

int occ::gto::shell_index_spherical< ShellOrder::Molden > ( int l, int m )

inline

spherical_gaussian_rotation_matrices()

std::vector< Mat > occ::gto::spherical_gaussian_rotation_matrices	(	int	lmax,
		const Mat3 &	rotation )

spherical_subshell_ordering()

std::vector< MomentaSpherical > occ::gto::spherical_subshell_ordering ( int l )

inline

spherical_to_cartesian_transformation_matrix()

Mat occ::gto::spherical_to_cartesian_transformation_matrix

(

int

l

)

to_json()

void occ::gto::to_json	(	nlohmann::json &	J,
		const Shell &	shell )

transform_density_matrix_cartesian_to_spherical()

Mat occ::gto::transform_density_matrix_cartesian_to_spherical	(	const gto::AOBasis &	basis_cart,
		const Mat &	D_cart )

transform_density_matrix_spherical_to_cartesian()

Mat occ::gto::transform_density_matrix_spherical_to_cartesian	(	const gto::AOBasis &	basis_sph,
		const Mat &	D_sph )

Variable Documentation

OCC_MINIMAL_BASIS

auto occ::gto::OCC_MINIMAL_BASIS = "sto-3g"

constexpr

shell_labels

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

inlineconstexpr