#include <SCFOperators.h>
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| Exchange (World &world, const double lo, const double thresh=FunctionDefaults< NDIM >::get_thresh()) |
| default ctor
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| Exchange (World &world, const Nemo *nemo, const int ispin) |
| ctor with a nemo calculation
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| Exchange (World &world, const SCF *calc, const int ispin) |
| ctor with a conventional calculation
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std::string | info () const |
| print some information about this operator
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bool | is_symmetric () const |
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T | operator() (const Function< T, NDIM > &bra, const Function< T, NDIM > &ket) const |
| compute the matrix element <bra | K | ket>
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Function< T, NDIM > | operator() (const Function< T, NDIM > &ket) const |
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Tensor< T > | operator() (const vecfuncT &vbra, const vecfuncT &vket) const |
| compute the matrix < vbra | K | vket >
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vecfuncT | operator() (const vecfuncT &vket) const |
| apply the exchange operator on a vector of functions
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Exchange & | set_algorithm (const Algorithm &alg) |
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Exchange & | set_bra_and_ket (const vecfuncT &bra, const vecfuncT &ket) |
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Exchange & | set_printlevel (const long &level) |
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Exchange & | set_symmetric (const bool flag) |
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Exchange & | set_taskq (std::shared_ptr< MacroTaskQ > taskq1) |
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| SCFOperatorBase ()=default |
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| SCFOperatorBase (std::shared_ptr< MacroTaskQ > taskq) |
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virtual | ~SCFOperatorBase () |
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◆ functionT
template<typename
T , std::size_t NDIM>
◆ implT
template<typename
T , std::size_t NDIM>
◆ tensorT
template<typename
T , std::size_t NDIM>
◆ vecfuncT
template<typename
T , std::size_t NDIM>
◆ Algorithm
template<typename
T , std::size_t NDIM>
Enumerator |
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small_memory | |
large_memory | |
multiworld_efficient | |
◆ Exchange() [1/3]
template<typename
T , std::size_t NDIM>
◆ Exchange() [2/3]
template<typename
T , std::size_t NDIM>
ctor with a conventional calculation
◆ Exchange() [3/3]
template<typename
T , std::size_t NDIM>
ctor with a nemo calculation
◆ info()
template<typename
T , std::size_t NDIM>
◆ is_symmetric()
template<typename
T , std::size_t NDIM>
◆ operator()() [1/4]
template<typename
T , std::size_t NDIM>
◆ operator()() [2/4]
template<typename
T , std::size_t NDIM>
◆ operator()() [3/4]
template<typename
T , std::size_t NDIM>
◆ operator()() [4/4]
template<typename
T , std::size_t NDIM>
apply the exchange operator on a vector of functions
note that only one spin is used (either alpha or beta orbitals)
- Parameters
-
[in] | vket | the orbitals |i> that the operator is applied on |
- Returns
- a vector of orbitals K| i>
Implements madness::SCFOperatorBase< T, NDIM >.
◆ set_algorithm()
template<typename
T , std::size_t NDIM>
◆ set_bra_and_ket()
template<typename
T , std::size_t NDIM>
◆ set_printlevel()
template<typename
T , std::size_t NDIM>
◆ set_symmetric()
template<typename
T , std::size_t NDIM>
◆ set_taskq()
template<typename
T , std::size_t NDIM>
◆ impl
template<typename
T , std::size_t NDIM>
The documentation for this class was generated from the following files: