libint2::detail Namespace Reference

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	IsSafePtr
	Can be used to determine whether a type is a SafePtr. More...
struct	IsSafePtr< const SafePtr< T > & >
struct	IsSafePtr< const SafePtr< T > >
struct	IsSafePtr< SafePtr< T > & >
struct	IsSafePtr< SafePtr< 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 = typename std::enable_if< !std::is_base_of< Base, typename std::decay< T >::type >::value >::type

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) More...
__libint2_engine_inline std::vector< Engine::compute2_ptr_type >	init_compute2_ptrs ()
std::atomic< bool > &	verbose_accessor ()
std::ostream *&	verbose_stream_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.

Function Documentation

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().