madness::MP3 Class Reference

#include <mp3.h>

Collaboration diagram for madness::MP3:

Classes
class	MacroTaskMP3
	helper class for calculating the MP3 energy contributions More...

Public Member Functions
	MP3 (World &world, const Info &info)
double	mp3_energy_contribution (const Pairs< CCPair > &mp2pairs) const
double	mp3_energy_contribution_macrotask_driver (const Pairs< CCPair > &mp2pairs) const
	compute the MP3 energy contribution, macrotask version

Private Member Functions
double	compute_mp3_cd (const Pairs< CCPair > &mp2pairs, const Info &info) const
double	compute_mp3_ef (const Pairs< CCPair > &mp2pairs, const Info &info) const
double	compute_mp3_ef_as_overlap (const Pairs< CCPair > &mp2pairs, const Pairs< std::vector< CCPairFunction< double, 6 > > > clusterfunctions, const Info &info) const
double	compute_mp3_ef_low_scaling (const Pairs< CCPair > &mp2pairs, const Pairs< std::vector< CCPairFunction< double, 6 > > > clusterfunctions, const Info &info) const
double	compute_mp3_ef_with_permutational_symmetry (const Pairs< CCPair > &mp2pairs, const Info &info) const
	compute the EF term of the MP3 energy with permutational symmetry
double	compute_mp3_ghij (const Pairs< CCPair > &mp2pairs, const Pairs< std::vector< CCPairFunction< double, 6 > > > clusterfunctions, const Info &info) const
double	compute_mp3_ghij_fast (const Pairs< CCPair > &mp2pairs, const Pairs< std::vector< CCPairFunction< double, 6 > > > clusterfunctions, const Info &info) const
double	compute_mp3_klmn (const Pairs< CCPair > &mp2pairs, const Info &info) const
double	compute_mp3_klmn_fast (const Pairs< CCPair > &mp2pairs, const Info &info) const
double	mp3_test (const Pairs< CCPair > &mp2pairs, const Pairs< std::vector< CCPairFunction< double, 6 > > > clusterfunctions, const Info &info) const

Static Private Member Functions
static double	compute_mp3_cd (World &world, const long i, const long j, const Pairs< std::vector< CCPairFunction< double, 6 > > > &pair_square, const Info &info, const std::vector< std::string > &argument)
	compute the cd term for single pair ij
static double	compute_mp3_ef (World &world, const long i, const long j, const Pairs< std::vector< CCPairFunction< double, 6 > > > &pair_square, const Info &info, const std::vector< std::string > &argument)
	compute the ef term for single pair ij
static double	compute_mp3_ghij (World &world, const long i, const long j, const Pairs< std::vector< CCPairFunction< double, 6 > > > &pair_square, const Info &info, const std::vector< std::string > &argument)
static double	compute_mp3_klmn (World &world, const long i, const long j, const Pairs< std::vector< CCPairFunction< double, 6 > > > &pair_square, const Info &info, const std::vector< std::string > &argument)
	compute the klmn term for single pair ij

Private Attributes
const Info &	info
World &	world

Constructor & Destructor Documentation

MP3()

madness::MP3::MP3 ( World &  world, const Info &  info  )

inline

Member Function Documentation

compute_mp3_cd() [1/2]

double madness::MP3::compute_mp3_cd ( const Pairs< CCPair > &  mp2pairs, const Info &  info  ) const

private

References madness::CCParameters::freeze(), info, madness::inner(), madness::Info::mo_ket, madness::OT_G12, madness::Info::parameters, madness::print(), madness::print_header3(), R2, madness::Info::R_square, and world.

Referenced by mp3_energy_contribution(), and madness::MP3::MacroTaskMP3::operator()().

compute_mp3_cd() [2/2]

double madness::MP3::compute_mp3_cd ( World &  world, const long  i, const long  j, const Pairs< std::vector< CCPairFunction< double, 6 > > > &  pair_square, const Info &  info, const std::vector< std::string > &  argument  )

staticprivate

compute the cd term for single pair ij

References bufsize, info, madness::inner(), madness::OT_G12, madness::Info::parameters, madness::print(), madness::Info::R_square, and world.

compute_mp3_ef() [1/2]

double madness::MP3::compute_mp3_ef ( const Pairs< CCPair > &  mp2pairs, const Info &  info  ) const

private

References madness::CCParameters::freeze(), info, madness::inner(), k, madness::Info::mo_bra, madness::Info::mo_ket, madness::OT_G12, madness::Info::parameters, madness::print_header3(), R2, madness::Info::R_square, and world.

Referenced by madness::MP3::MacroTaskMP3::operator()().

compute_mp3_ef() [2/2]

double madness::MP3::compute_mp3_ef ( World &  world, const long  i, const long  j, const Pairs< std::vector< CCPairFunction< double, 6 > > > &  pair_square, const Info &  info, const std::vector< std::string > &  argument  )

staticprivate

compute the ef term for single pair ij

<ij | kl > = (ik | jl)

References bufsize, madness::CCParameters::freeze(), info, madness::inner(), k, madness::permutation::make_all_tau_permutations(), madness::Info::mo_bra, madness::Info::mo_ket, madness::OT_G12, madness::Info::parameters, madness::print(), madness::Info::R_square, madness::timer::tag(), weight(), and world.

compute_mp3_ef_as_overlap()

double madness::MP3::compute_mp3_ef_as_overlap ( const Pairs< CCPair > &  mp2pairs, const Pairs< std::vector< CCPairFunction< double, 6 > > >  clusterfunctions, const Info &  info  ) const

private

compute_mp3_ef_low_scaling()

double madness::MP3::compute_mp3_ef_low_scaling ( const Pairs< CCPair > &  mp2pairs, const Pairs< std::vector< CCPairFunction< double, 6 > > >  clusterfunctions, const Info &  info  ) const

private

<ij | kl > = (ik | jl)

References madness::Pairs< T >::allpairs, madness::CCParameters::freeze(), info, madness::inner(), madness::timer::interrupt(), k, madness::Info::mo_bra, madness::Info::mo_ket, madness::OT_G12, madness::Info::parameters, madness::timer::print(), madness::print_header3(), R2, madness::Info::R_square, madness::timer::resume(), sigma, and world.

compute_mp3_ef_with_permutational_symmetry()

double madness::MP3::compute_mp3_ef_with_permutational_symmetry ( const Pairs< CCPair > &  mp2pairs, const Info &  info  ) const

private

compute the EF term of the MP3 energy with permutational symmetry

there is the usual 8-fold permutational symmetry for 2-electron integrals <ij | kl > = <ji | lk > = <kj | il > = < il | kj > = <kl | ij> = <lk | ji > = <il | kj > = < kj | il > implemented as loop over (ij) = \sum_i<j and (ij) < (kl)

<ij | kl > = (ik | jl)

References madness::Pairs< T >::allpairs, madness::CCParameters::freeze(), ij(), info, madness::inner(), k, MADNESS_CHECK_THROW, madness::permutation::make_all_tau_permutations(), madness::PairVectorMap::map, madness::Info::mo_bra, madness::Info::mo_ket, madness::OT_G12, p(), madness::Info::parameters, madness::print_header3(), R2, madness::Info::R_square, madness::permutation::remove_duplicates(), madness::PairVectorMap::triangular_map(), weight(), and world.

Referenced by mp3_energy_contribution().

compute_mp3_ghij() [1/2]

double madness::MP3::compute_mp3_ghij ( const Pairs< CCPair > &  mp2pairs, const Pairs< std::vector< CCPairFunction< double, 6 > > >  clusterfunctions, const Info &  info  ) const

private

References madness::Pairs< T >::allpairs, madness::CCParameters::freeze(), madness::g, I, info, madness::inner(), madness::Info::mo_bra, madness::Info::mo_ket, madness::multiply(), madness::OT_G12, madness::Info::parameters, madness::print(), R2, madness::Info::R_square, madness::timer::tag(), and world.

Referenced by madness::MP3::MacroTaskMP3::operator()().

compute_mp3_ghij() [2/2]

double madness::MP3::compute_mp3_ghij ( World &  world, const long  i, const long  j, const Pairs< std::vector< CCPairFunction< double, 6 > > > &  pair_square, const Info &  info, const std::vector< std::string > &  argument  )

staticprivate

compute the ghij term for single pair ij

the term actually scales linearly with the number of occupied orbitals i, so for all i!=j return zero

References bufsize, madness::CCParameters::freeze(), madness::g, info, madness::inner(), madness::Info::mo_bra, madness::Info::mo_ket, madness::Info::molecular_coordinates, madness::multiply(), madness::OT_G12, madness::Info::parameters, madness::print(), madness::print_header3(), madness::Info::R_square, madness::SeparatedConvolution< Q, NDIM >::set_particle(), madness::timer::tag(), and world.

compute_mp3_ghij_fast()

double madness::MP3::compute_mp3_ghij_fast ( const Pairs< CCPair > &  mp2pairs, const Pairs< std::vector< CCPairFunction< double, 6 > > >  clusterfunctions, const Info &  info  ) const

private

References madness::Pairs< T >::allpairs, madness::CCParameters::freeze(), madness::g, info, madness::inner(), madness::Info::mo_bra, madness::Info::mo_ket, madness::Info::molecular_coordinates, madness::multiply(), madness::OT_G12, madness::Info::parameters, madness::print(), madness::print_header3(), R2, madness::Info::R_square, madness::SeparatedConvolution< Q, NDIM >::set_particle(), madness::timer::tag(), and world.

Referenced by mp3_energy_contribution().

compute_mp3_klmn() [1/2]

double madness::MP3::compute_mp3_klmn ( const Pairs< CCPair > &  mp2pairs, const Info &  info  ) const

private

References madness::Pairs< T >::allpairs, madness::CCParameters::freeze(), info, madness::inner(), madness::Pairs< T >::insert(), madness::timer::interrupt(), k, K(), L, madness::Info::mo_bra, madness::Info::mo_ket, madness::multiply(), N, madness::OT_G12, madness::Info::parameters, madness::timer::print(), R2, madness::Info::R_square, madness::timer::resume(), and world.

Referenced by madness::MP3::MacroTaskMP3::operator()().

compute_mp3_klmn() [2/2]

double madness::MP3::compute_mp3_klmn ( World &  world, const long  i, const long  j, const Pairs< std::vector< CCPairFunction< double, 6 > > > &  pair_square, const Info &  info, const std::vector< std::string > &  argument  )

staticprivate

compute the klmn term for single pair ij

References bufsize, madness::CCParameters::freeze(), info, madness::inner(), madness::Pairs< T >::insert(), madness::timer::interrupt(), k, madness::Info::mo_bra, madness::Info::mo_ket, madness::multiply(), madness::OT_G12, madness::Info::parameters, madness::timer::print(), madness::print(), madness::print_header3(), madness::Info::R_square, madness::timer::resume(), and world.

compute_mp3_klmn_fast()

double madness::MP3::compute_mp3_klmn_fast ( const Pairs< CCPair > &  mp2pairs, const Info &  info  ) const

private

References madness::Pairs< T >::allpairs, madness::CCParameters::freeze(), info, madness::inner(), madness::Pairs< T >::insert(), madness::timer::interrupt(), k, madness::Info::mo_bra, madness::Info::mo_ket, madness::multiply(), madness::OT_G12, madness::Info::parameters, madness::timer::print(), R2, madness::Info::R_square, madness::timer::resume(), and world.

Referenced by mp3_energy_contribution().

mp3_energy_contribution()

double madness::MP3::mp3_energy_contribution

(

const Pairs< CCPair > &

mp2pairs

)

const

References madness::Pairs< T >::allpairs, compute_mp3_cd(), compute_mp3_ef_with_permutational_symmetry(), compute_mp3_ghij_fast(), compute_mp3_klmn_fast(), madness::CCParameters::freeze(), info, madness::Info::mo_ket, madness::Info::parameters, madness::print(), madness::print_header2(), madness::timer::tag(), and world.

mp3_energy_contribution_macrotask_driver()

double madness::MP3::mp3_energy_contribution_macrotask_driver

(

const Pairs< CCPair > &

mp2pairs

)

const

compute the MP3 energy contribution, macrotask version

References madness::Pairs< T >::allpairs, madness::CCParameters::freeze(), function(), info, madness::Info::mo_bra, madness::Info::mo_ket, madness::Info::parameters, madness::print(), madness::print_header2(), madness::PairVectorMap::quadratic_map(), madness::World::rank(), madness::World::size(), madness::timer::tag(), and world.

Referenced by madness::CC2::compute_mp3().

mp3_test()

double madness::MP3::mp3_test ( const Pairs< CCPair > &  mp2pairs, const Pairs< std::vector< CCPairFunction< double, 6 > > >  clusterfunctions, const Info &  info  ) const

private

References madness::Pairs< T >::allpairs, ij(), info, madness::inner(), madness::Info::mo_bra, madness::Info::mo_ket, madness::OT_G12, madness::print(), madness::print_header2(), R2, madness::Info::R_square, and world.

Member Data Documentation

info

const Info& madness::MP3::info

private

Referenced by compute_mp3_cd(), compute_mp3_cd(), compute_mp3_ef(), compute_mp3_ef(), compute_mp3_ef_low_scaling(), compute_mp3_ef_with_permutational_symmetry(), compute_mp3_ghij(), compute_mp3_ghij(), compute_mp3_ghij_fast(), compute_mp3_klmn(), compute_mp3_klmn(), compute_mp3_klmn_fast(), mp3_energy_contribution(), mp3_energy_contribution_macrotask_driver(), mp3_test(), and madness::MP3::MacroTaskMP3::operator()().

world

World& madness::MP3::world

private

Referenced by madness::MP3::MacroTaskMP3::allocator(), compute_mp3_cd(), compute_mp3_cd(), compute_mp3_ef(), compute_mp3_ef(), compute_mp3_ef_low_scaling(), compute_mp3_ef_with_permutational_symmetry(), compute_mp3_ghij(), compute_mp3_ghij(), compute_mp3_ghij_fast(), compute_mp3_klmn(), compute_mp3_klmn(), compute_mp3_klmn_fast(), mp3_energy_contribution(), mp3_energy_contribution_macrotask_driver(), mp3_test(), and madness::MP3::MacroTaskMP3::operator()().

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The documentation for this class was generated from the following files:

• mp3.h
• mp3.cc