LIBINT
2.6.0
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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) |
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.
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)
[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().