LIBINT  2.6.0
Classes | Typedefs | Functions
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 ()
 
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]occvecoccupation vector, increments by size on return
[in]sizethe size of the subshell
[in,out]nethe number of electrons, on return contains the number of "remaining" electrons

Referenced by libint2::sto3g_ao_occupation_vector().