build an MP2 or CC2 or LRCC2 etc pair, possibly including the lo-rank parts More...
#include <CCStructures.h>
Public Member Functions | |
| CCPairBuilder (World &world, const Info &info) | |
| CCPair | complete_pair_with_low_rank_parts (const CCPair &pair) const |
| complete the given pair with the low-rank parts | |
| template<typename T , size_t NDIM> | |
| Function< T, NDIM > | load_function (const std::string name, bool do_print) const |
| Function to load a function from disk. | |
| Pairs< CCPair > | make_all_bare_pairs () const |
| make a CCPair with the 6d function only and some bookkeeping information | |
| CCPair | make_bare_pair (const int i, const int j) const |
| make a CCPair without the 6d function and some bookkeeping information | |
| CCPair | make_bare_pair_from_file (const int i, const int j) const |
| make a CCPair with the 6d function only and some bookkeeping information | |
| CCPair | make_pair (const int i, const int j, const std::vector< CCPairFunction< double, 6 > > &u) const |
| make a CCPair | |
| CCPairBuilder & | set_ctype (const CalcType &type) |
| CCPairBuilder & | set_ex_singles (const CC_vecfunction &ex) |
| provide excited state singles, needed for CC2 and LRCC2 wave function ansatz | |
| CCPairBuilder & | set_gs_singles (const CC_vecfunction &gs) |
| provide ground-state singles, needed for CC2 and LRCC2 wave function ansatz | |
Static Public Member Functions | |
| static CCState | cc_state (const CalcType &type) |
Public Attributes | |
| CalcType | ctype =CT_UNDEFINED |
| CC_vecfunction | ex_singles |
| CC_vecfunction | gs_singles |
| const Info & | info |
| World & | world |
Detailed Description
Constructor & Destructor Documentation
◆ CCPairBuilder()
Member Function Documentation
◆ cc_state()
References madness::CT_ADC2, madness::CT_CC2, madness::CT_CISPD, madness::CT_LRCC2, madness::CT_MP2, madness::CT_MP3, madness::EXCITED_STATE, madness::GROUND_STATE, MADNESS_EXCEPTION, and madness::type().
Referenced by make_bare_pair().
◆ complete_pair_with_low_rank_parts()
complete the given pair with the low-rank parts
will use pair's ctype, while builder's ctype is ignored
References madness::assign_name(), madness::CT_CC2, madness::CT_LRCC2, madness::CT_MP2, madness::CCPair::ctype, ex_singles, madness::CCPair::function(), madness::CCPair::functions, madness::Info::get_active_mo_bra(), gs_singles, madness::CCPair::i, info, madness::CCPair::j, MADNESS_CHECK_THROW, MADNESS_EXCEPTION, madness::Info::mo_bra, madness::Info::mo_ket, madness::OT_F12, madness::Info::parameters, madness::print(), madness::StrongOrthogonalityProjector< T, NDIM >::set_spaces(), madness::CC_vecfunction::size(), madness::stringify(), madness::timer::tag(), and world.
◆ load_function()
|
inline |
Function to load a function from disk.
- Parameters
-
[in] name of the file in which the function was stored do_print
- Returns
- the function, possibly not initialized if not found on disk
References madness::f, madness::name(), madness::print(), madness::World::rank(), madness::reconstructed, madness::save(), and world.
◆ make_all_bare_pairs()
make a CCPair with the 6d function only and some bookkeeping information
References madness::CCParameters::freeze(), info, madness::Pairs< T >::insert(), make_bare_pair(), madness::Info::mo_bra, madness::Info::mo_ket, and madness::Info::parameters.
◆ make_bare_pair()
| CCPair madness::CCPairBuilder::make_bare_pair | ( | const int | i, |
| const int | j | ||
| ) | const |
make a CCPair without the 6d function and some bookkeeping information
References madness::CCPair::bsh_eps, cc_state(), ctype, ex_singles, madness::EXCITED_STATE, madness::CCParameters::freeze(), info, MADNESS_ASSERT, madness::Info::mo_bra, madness::Info::mo_ket, madness::CC_vecfunction::omega, and madness::Info::parameters.
Referenced by make_all_bare_pairs(), make_bare_pair_from_file(), and make_pair().
◆ make_bare_pair_from_file()
| CCPair madness::CCPairBuilder::make_bare_pair_from_file | ( | const int | i, |
| const int | j | ||
| ) | const |
make a CCPair with the 6d function only and some bookkeeping information
References madness::CCPair::constant_part, madness::CCParameters::debug(), madness::CCPair::functions, info, madness::Function< T, NDIM >::is_initialized(), make_bare_pair(), madness::CCPair::name(), madness::name(), and madness::Info::parameters.
◆ make_pair()
| CCPair madness::CCPairBuilder::make_pair | ( | const int | i, |
| const int | j, | ||
| const std::vector< CCPairFunction< double, 6 > > & | u | ||
| ) | const |
make a CCPair
make a CCPair with the given function
References madness::CCPair::functions, MADNESS_CHECK_THROW, make_bare_pair(), and u().
◆ set_ctype()
|
inline |
References ctype, and madness::type().
◆ set_ex_singles()
|
inline |
provide excited state singles, needed for CC2 and LRCC2 wave function ansatz
References ex_singles.
◆ set_gs_singles()
|
inline |
provide ground-state singles, needed for CC2 and LRCC2 wave function ansatz
References gs_singles.
Member Data Documentation
◆ ctype
| CalcType madness::CCPairBuilder::ctype =CT_UNDEFINED |
Referenced by make_bare_pair(), and set_ctype().
◆ ex_singles
| CC_vecfunction madness::CCPairBuilder::ex_singles |
Referenced by complete_pair_with_low_rank_parts(), make_bare_pair(), and set_ex_singles().
◆ gs_singles
| CC_vecfunction madness::CCPairBuilder::gs_singles |
Referenced by complete_pair_with_low_rank_parts(), and set_gs_singles().
◆ info
| const Info& madness::CCPairBuilder::info |
Referenced by complete_pair_with_low_rank_parts(), make_all_bare_pairs(), make_bare_pair(), and make_bare_pair_from_file().
◆ world
| World& madness::CCPairBuilder::world |
Referenced by complete_pair_with_low_rank_parts(), and load_function().
The documentation for this class was generated from the following files:
