Most basic type – TwoPRep_11_11 – has one bfs for each particle in bra and ket. More...

Classes
struct	__initializer

class	compressed_pair

struct	CoreEvalScratch
	some evaluators need thread-local scratch, but most don't More...

struct	CoreEvalScratch< GaussianGmEval< Real, -1 > >
	GaussianGmEval<Real,-1> needs extra scratch data. More...

class	ext_stack_allocator
	allocator that uses an externally-managed stack-allocated array for allocations up to max_size, for larger allocations uses heap. More...

struct	has_static_size

struct	has_static_size< std::array< T, N > >

struct	has_static_size< T[N]>

struct	IsSharedPtr

struct	IsSharedPtrHelper
	Can be used to determine whether a type is a std::shared_ptr. More...

struct	IsSharedPtrHelper< std::shared_ptr< T > >

class	managed_singleton

struct	scale

struct	scale< Real, 2 >

struct	scale< Real, 4 >

Typedefs
template<typename Base , typename T >
using	disable_if_same_or_derived

Functions
template<typename Bra >
bool	is_nonderiv_ss_product (Bra &&bra)

constexpr double	pow10 (long exp)

template<typename Real >
std::vector< Real >	make_df_of_i_minux_1 (int imax)

template<typename Real >
std::vector< std::vector< Real > >	make_cart_coeffs (int lmax)

int	notxyz (int a, int b)

std::pair< int, int >	notxyz (int a)

template<typename Real >
void	subshell_occvec (Real *&occvec, size_t size, size_t &ne)
	computes orbital occupation numbers for a subshell of size `size` created by smearing no more than `ne` electrons (corresponds to spherical averaging)

std::vector< Shell >	uncontract (const std::vector< Shell > &shells)
	Uncontracts a set of shells.

double	gamma_function (const double x)
	returns $\Gamma(x)$

double	alpha_eff (const Shell &shell1, const Shell &shell2, const int L)
	Computes an effective exponent for a product of two primitive gaussians as as described in J.

std::vector< Shell >	product_functions (const std::vector< Shell > &primitive_shells)
	Creates a set of product functions from a set of primitive shells.

std::vector< size_t >	map_shell_to_basis_function (const std::vector< libint2::Shell > &shells)
	returns a hash map of shell indices to basis function indices

Eigen::MatrixXd	compute_coulomb_matrix (const std::vector< Shell > &shells)
	Computes the Coulomb matrix $(\mu\|rij^{-1}\|\nu)$ for a set of shells.

std::vector< std::vector< Shell > >	split_by_L (const std::vector< Shell > &shells)
	Splits a set of shells by angular momentum.

std::vector< Shell >	pivoted_cholesky_in_L (const std::vector< Shell > &shells, const double cholesky_threshold)
	Computes the reduced set of product functions via pivoted Cholesky decomposition as described in J.

__libint2_engine_inline std::vector< Engine::compute2_ptr_type >	init_compute2_ptrs ()

std::atomic< bool > &	verbose_accessor ()

std::ostream *&	verbose_stream_accessor ()

std::atomic< SHGShellOrdering > &	solid_harmonics_ordering_accessor ()

ScreeningMethod &	default_screening_method_accessor ()

template<class T , std::size_t N>
bool	operator== (const ext_stack_allocator< T, N > &x, const ext_stack_allocator< T, N > &y) noexcept

template<class T , std::size_t N>
bool	operator!= (const ext_stack_allocator< T, N > &x, const ext_stack_allocator< T, N > &y) noexcept

template<class T1 , class T2 >
compressed_pair< T1, T2 >	make_compressed_pair (const T1 &x, const T2 &y)

template<class C >
constexpr auto	size (const C &c) -> decltype(c.size())

template<class T , std::size_t N>
constexpr std::size_t	size (const T(&array)[N]) noexcept

template<typename T , typename A >
void	resize (std::vector< T, A > &x, std::size_t n)

Detailed Description

Most basic type – TwoPRep_11_11 – has one bfs for each particle in bra and ket.

Note that GenIntegralSet is initialized with an abstract type libint2::BFSet, from which BFS derives.

Typedef Documentation

◆ disable_if_same_or_derived

template<typename Base , typename T >

using libint2::detail::disable_if_same_or_derived

Initial value:

typename std::enable_if<

!std::is_base_of<Base, typename std::decay<T>::type>::value>::type

Function Documentation

◆ alpha_eff()

double libint2::detail::alpha_eff	(	const Shell &	shell1,
		const Shell &	shell2,
		const int	L )

inline

Computes an effective exponent for a product of two primitive gaussians as as described in J.

Chem. Theory Comput. 2021, 17, 6886−6900. $\alpha_{eff} = \left[ \frac{\Gamma(L+2)\Gamma(l_\mu +l_\nu + \frac{3}{2})}{\Gamma(L+ \frac{3}{2})\Gamma(l_\mu +l_\nu + 2)} \right]^2 (\alpha_\mu + \alpha_\nu)$

Parameters

shell1	first primitive shell
shell2	second primitive shell
L	total angular momentum of product function

Returns: effective exponent of product function

References libint2::Shell::alpha, libint2::Shell::contr, and gamma_function().

Referenced by product_functions().

◆ compute_coulomb_matrix()

Eigen::MatrixXd libint2::detail::compute_coulomb_matrix ( const std::vector< Shell > & shells )

inline

Computes the Coulomb matrix $(\mu|rij^{-1}|\nu)$ for a set of shells.

Parameters

shells set of shells

Returns: Coulomb matrix

References libint2::Conservative, libint2::default_params(), and map_shell_to_basis_function().

Referenced by pivoted_cholesky_in_L().

◆ pivoted_cholesky_in_L()

std::vector< Shell > libint2::detail::pivoted_cholesky_in_L	(	const std::vector< Shell > &	shells,
		const double	cholesky_threshold )

inline

Computes the reduced set of product functions via pivoted Cholesky decomposition as described in J.

Chem. Theory Comput. 2021, 17, 6886−6900. Cholesky decomposition is performed on the Coulomb matrix of the product functions and the pivot indices are sorted in ascending order of column sums of the Coulomb matrix. The reduced set of product functions is then constructed by selecting the product functions corresponding to the pivot indices.

Parameters

shells	set of shells
cholesky_threshold	threshold for choosing a product function via pivoted Cholesky decomposition

Returns: reduced set of product functions

References compute_coulomb_matrix(), and libint2::pivoted_cholesky().

Referenced by libint2::DFBasisSetGenerator::reduced_shells().

◆ product_functions()

std::vector< Shell > libint2::detail::product_functions ( const std::vector< Shell > & primitive_shells )

inline

Creates a set of product functions from a set of primitive shells.

Each pair of primitive shells produces a set of product functions with an effective exponent ( $\alpha_{eff}$ as described above) and angular momentum ranging from $|l1-l2| \leq L \leq l1+l2$ as described in J. Chem. Theory Comput. 2021, 17, 6886−6900.

Parameters

primitive_shells set of primitive shells

Returns: set of product functions

References alpha_eff(), and product_functions().

Referenced by libint2::DFBasisSetGenerator::DFBasisSetGenerator(), libint2::DFBasisSetGenerator::DFBasisSetGenerator(), and product_functions().

◆ split_by_L()

std::vector< std::vector< Shell > > libint2::detail::split_by_L ( const std::vector< Shell > & shells )

inline

Splits a set of shells by angular momentum.

Parameters

shells set of shells

Returns: vector of vectors of shells split by angular momentum L. The i-th vector contains all shells with angular momentum i

Referenced by libint2::DFBasisSetGenerator::reduced_shells().

◆ subshell_occvec()

template<typename Real >

void libint2::detail::subshell_occvec	(	Real *&	occvec,
		size_t	size,
		size_t &	ne )

computes orbital occupation numbers for a subshell of size size created by smearing no more than ne electrons (corresponds to spherical averaging)

Parameters

[in,out]	occvec	occupation vector, increments by `size` on return
[in]	size	the size of the subshell
[in,out]	ne	the number of electrons, on return contains the number of "remaining" electrons

Referenced by libint2::sto3g_ao_occupation_vector().

◆ uncontract()

std::vector< Shell > libint2::detail::uncontract ( const std::vector< Shell > & shells )

inline

Uncontracts a set of shells.

Parameters

[in] shells a vector of shells to be uncontracted

Returns: a vector of uncontracted shells

Referenced by libint2::DFBasisSetGenerator::DFBasisSetGenerator(), and libint2::DFBasisSetGenerator::DFBasisSetGenerator().

Classes

Typedefs

Functions

Detailed Description

Typedef Documentation

◆ disable_if_same_or_derived

Function Documentation

◆ alpha_eff()

◆ compute_coulomb_matrix()

◆ pivoted_cholesky_in_L()

◆ product_functions()

◆ split_by_L()

◆ subshell_occvec()

◆ uncontract()