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| MacroTaskExchangeSimple (const long nresult, const double lo, const double mul_tol, const bool symmetric) |
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resultT | allocator (World &world, const argtupleT &argtuple) const |
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vecfuncT | compute_batch_in_asymmetric_matrix (World &subworld, const vecfuncT &ket_batch, const vecfuncT &bra_batch, const vecfuncT &vf_batch) const |
| compute a batch of the exchange matrix, with non-identical ranges
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vecfuncT | compute_diagonal_batch_in_symmetric_matrix (World &subworld, const vecfuncT &ket_batch, const vecfuncT &bra_batch, const vecfuncT &vf_batch) const |
| compute a batch of the exchange matrix, with identical ranges, exploiting the matrix symmetry
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std::pair< vecfuncT, vecfuncT > | compute_offdiagonal_batch_in_symmetric_matrix (World &subworld, const vecfuncT &ket, const vecfuncT &bra_batch, const vecfuncT &vf_batch) const |
| compute a batch of the exchange matrix, with non-identical ranges
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std::vector< Function< T, NDIM > > | operator() (const std::vector< Function< T, NDIM > > &vf_batch, const std::vector< Function< T, NDIM > > &bra_batch, const std::vector< Function< T, NDIM > > &vket) |
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| MacroTaskOperationBase () |
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◆ argtupleT
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
◆ resultT
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
◆ MacroTaskExchangeSimple()
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
◆ allocator()
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
◆ compute_batch_in_asymmetric_matrix()
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
compute a batch of the exchange matrix, with non-identical ranges
- Parameters
-
subworld | the world we're computing in |
cloud | where to store the results |
bra_batch | the bra batch of orbitals (including the nuclear correlation factor square) |
ket_batch | the ket batch of orbitals, i.e. the orbitals to premultiply with |
vf_batch | the argument of the exchange operator |
References lo.
◆ compute_diagonal_batch_in_symmetric_matrix()
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
compute a batch of the exchange matrix, with identical ranges, exploiting the matrix symmetry
- Parameters
-
subworld | the world we're computing in |
cloud | where to store the results |
bra_batch | the bra batch of orbitals (including the nuclear correlation factor square) |
ket_batch | the ket batch of orbitals, i.e. the orbitals to premultiply with |
vf_batch | the argument of the exchange operator |
References lo.
◆ compute_offdiagonal_batch_in_symmetric_matrix()
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
compute a batch of the exchange matrix, with non-identical ranges
- Parameters
-
subworld | the world we're computing in |
cloud | where to store the results |
bra_batch | the bra batch of orbitals (including the nuclear correlation factor square) |
ket_batch | the ket batch of orbitals, i.e. the orbitals to premultiply with |
vf_batch | the argument of the exchange operator |
subworld | the world we're computing in |
cloud | where to store the results |
bra_batch | the bra batch of orbitals (including the nuclear correlation factor square) |
ket_batch | the ket batch of orbitals, also the orbitals to premultiply with |
vf_batch | the argument of the exchange operator |
References madness::_(), madness::apply(), madness::cpu_time(), madness::dot(), madness::WorldGopInterface::fence(), madness::flatten(), madness::World::gop, ij(), lo, MADNESS_CHECK, set_poisson(), and madness::truncate().
◆ operator()()
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
◆ lo
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
◆ mul_tol
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
◆ nresult
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
◆ symmetric
template<typename
T , std::size_t NDIM>
template<typename
T , std::size_t NDIM>
The documentation for this class was generated from the following files: