MADNESS: madness::Info Struct Reference

MADNESS 0.10.1

POD holding some basic functions and some intermediates for the CC2 calculation. More...

#include <CCStructures.h>

Collaboration diagram for madness::Info:

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Public Member Functions
void	cloud_load (World &world, const Cloud &cloud, Recordlist< Cloud::keyT > &recordlist)
	customized function to load this from the cloud

Recordlist< Cloud::keyT >	cloud_store (World &world, Cloud &cloud) const
	customized function to store this to the cloud

vector_real_function_3d	get_active_mo_bra () const

vector_real_function_3d	get_active_mo_ket () const

void	reconstruct () const

Public Attributes
Tensor< double >	fock

CCIntermediatePotentials	intermediate_potentials

std::vector< Function< double, 3 > >	mo_bra

std::vector< Function< double, 3 > >	mo_ket

std::vector< madness::Vector< double, 3 > >	molecular_coordinates

std::vector< double >	orbital_energies

CCParameters	parameters

Function< double, 3 >	R

Function< double, 3 >	R_square

std::vector< Function< double, 3 > >	U1

Function< double, 3 >	U2

Detailed Description

POD holding some basic functions and some intermediates for the CC2 calculation.

the class is cloud-serializable and can be used in MacroTasks

Member Function Documentation

◆ cloud_load()

void madness::Info::cloud_load	(	World &	world,
		const Cloud &	cloud,
		Recordlist< Cloud::keyT > &	recordlist
	)

inline

customized function to load this from the cloud

functions and constant_part can be very large and we want to split them and store them in different records

Parameters

[in,out] recordlist containing the keys of the member variables -> will be reduced by the keys which are used

References fock, madness::Cloud::forward_load(), intermediate_potentials, mo_bra, mo_ket, molecular_coordinates, madness::nonlinear_vector_solver(), orbital_energies, parameters, R_square, U1, and U2.

◆ cloud_store()

Recordlist< Cloud::keyT > madness::Info::cloud_store	(	World &	world,
		Cloud &	cloud
	)		const

inline

customized function to store this to the cloud

functions and constant_part can be very large and we want to split them and store them in different records

References fock, intermediate_potentials, mo_bra, mo_ket, molecular_coordinates, madness::nonlinear_vector_solver(), orbital_energies, parameters, R_square, madness::Cloud::store(), U1, and U2.

◆ get_active_mo_bra()

vector_real_function_3d madness::Info::get_active_mo_bra ( ) const

inline

References madness::CCParameters::freeze(), mo_bra, and parameters.

Referenced by madness::CCPairBuilder::complete_pair_with_low_rank_parts().

◆ get_active_mo_ket()

vector_real_function_3d madness::Info::get_active_mo_ket ( ) const

inline

References madness::CCParameters::freeze(), mo_ket, and parameters.

◆ reconstruct()

void madness::Info::reconstruct ( ) const

inline

References intermediate_potentials, mo_bra, mo_ket, R_square, madness::CCIntermediatePotentials::reconstruct(), madness::Function< T, NDIM >::reconstruct(), madness::reconstruct(), U1, and U2.

Referenced by madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_singles(), and madness::CC2::solve_cc2().

Member Data Documentation

◆ fock

Tensor<double> madness::Info::fock

Referenced by cloud_load(), cloud_store(), madness::CC2::compute_local_coupling(), and madness::CC2::compute_local_coupling().

◆ intermediate_potentials

CCIntermediatePotentials madness::Info::intermediate_potentials

Referenced by cloud_load(), cloud_store(), madness::CC2::iterate_adc2_singles(), madness::CC2::iterate_cc2_singles(), madness::CC2::iterate_ccs_singles(), madness::CC2::iterate_lrcc2_singles(), reconstruct(), and madness::CC2::solve().

◆ mo_bra

std::vector<Function<double,3> > madness::Info::mo_bra

Referenced by cloud_load(), cloud_store(), madness::CCPairBuilder::complete_pair_with_low_rank_parts(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ef_low_scaling(), madness::MP3::compute_mp3_ef_with_permutational_symmetry(), madness::MP3::compute_mp3_ghij(), madness::MP3::compute_mp3_ghij(), madness::MP3::compute_mp3_ghij_fast(), madness::MP3::compute_mp3_klmn(), madness::MP3::compute_mp3_klmn(), madness::MP3::compute_mp3_klmn_fast(), get_active_mo_bra(), madness::CC2::iterate_pair(), madness::CC2::iterate_singles(), madness::CCPairBuilder::make_all_bare_pairs(), madness::CCPairBuilder::make_bare_pair(), madness::MP3::mp3_energy_contribution_macrotask_driver(), madness::MP3::mp3_test(), madness::MacroTaskMp2ConstantPart::operator()(), madness::MacroTaskMp2UpdatePair::operator()(), and reconstruct().

◆ mo_ket

std::vector<Function<double,3> > madness::Info::mo_ket

Referenced by cloud_load(), cloud_store(), madness::CCPairBuilder::complete_pair_with_low_rank_parts(), madness::CC2::compute_cc2_energy(), madness::CC2::compute_local_coupling(), madness::MP3::compute_mp3_cd(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ef_low_scaling(), madness::MP3::compute_mp3_ef_with_permutational_symmetry(), madness::MP3::compute_mp3_ghij(), madness::MP3::compute_mp3_ghij(), madness::MP3::compute_mp3_ghij_fast(), madness::MP3::compute_mp3_klmn(), madness::MP3::compute_mp3_klmn(), madness::MP3::compute_mp3_klmn_fast(), get_active_mo_ket(), madness::CC2::initialize_singles_to_zero(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_singles(), madness::CCPairBuilder::make_all_bare_pairs(), madness::CCPairBuilder::make_bare_pair(), madness::MP3::mp3_energy_contribution(), madness::MP3::mp3_energy_contribution_macrotask_driver(), madness::MP3::mp3_test(), madness::MacroTaskMp2ConstantPart::operator()(), madness::MacroTaskConstantPart::operator()(), madness::MacroTaskIteratePair::operator()(), madness::MacroTaskMp2UpdatePair::operator()(), madness::MP3::MacroTaskMP3::operator()(), madness::MacroTaskSinglesPotentialEx::operator()(), madness::MacroTaskSinglesPotentialGs::operator()(), and reconstruct().

◆ molecular_coordinates

std::vector<madness::Vector<double,3> > madness::Info::molecular_coordinates

Referenced by cloud_load(), cloud_store(), madness::MP3::compute_mp3_ghij(), and madness::MP3::compute_mp3_ghij_fast().

◆ orbital_energies

std::vector<double> madness::Info::orbital_energies

Referenced by cloud_load(), cloud_store(), and madness::CC2::iterate_singles().

◆ parameters

CCParameters madness::Info::parameters

Referenced by cloud_load(), cloud_store(), madness::CCPairBuilder::complete_pair_with_low_rank_parts(), madness::CC2::compute_cc2_energy(), madness::CC2::compute_cc2_energy(), madness::CC2::compute_local_coupling(), madness::CC2::compute_local_coupling(), madness::MP3::compute_mp3_cd(), madness::MP3::compute_mp3_cd(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ef(), madness::MP3::compute_mp3_ef_low_scaling(), madness::MP3::compute_mp3_ef_with_permutational_symmetry(), madness::MP3::compute_mp3_ghij(), madness::MP3::compute_mp3_ghij(), madness::MP3::compute_mp3_ghij_fast(), madness::MP3::compute_mp3_klmn(), madness::MP3::compute_mp3_klmn(), madness::MP3::compute_mp3_klmn_fast(), get_active_mo_bra(), get_active_mo_ket(), madness::CC2::initialize_singles_to_zero(), madness::CC2::iterate_cc2_singles(), madness::CC2::iterate_ccs_singles(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_lrcc2_singles(), madness::CC2::iterate_pair(), madness::CC2::iterate_singles(), madness::CCPairBuilder::make_all_bare_pairs(), madness::CCPairBuilder::make_bare_pair(), madness::CCPairBuilder::make_bare_pair_from_file(), madness::MP3::mp3_energy_contribution(), madness::MP3::mp3_energy_contribution_macrotask_driver(), madness::MacroTaskMp2ConstantPart::operator()(), madness::MacroTaskConstantPart::operator()(), madness::MacroTaskMp2UpdatePair::operator()(), madness::MP3::MacroTaskMP3::operator()(), madness::MacroTaskSinglesPotentialEx::operator()(), madness::MacroTaskSinglesPotentialGs::operator()(), and madness::CC2::solve_lrcc2().

◆ R

Function<double,3> madness::Info::R

◆ R_square

◆ U1

std::vector<Function<double,3> > madness::Info::U1

Referenced by cloud_load(), cloud_store(), madness::MacroTaskMp2ConstantPart::operator()(), madness::MacroTaskMp2UpdatePair::operator()(), and reconstruct().

◆ U2

Function<double,3> madness::Info::U2

Referenced by cloud_load(), cloud_store(), madness::MacroTaskMp2UpdatePair::operator()(), and reconstruct().

The documentation for this struct was generated from the following file:

CCStructures.h