madness::Info Struct Reference

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

#include <CCStructures.h>

Collaboration diagram for madness::Info:

Public Member Functions
void	cloud_load (World &world, const Cloud &cloud, Recordlist< Cloud::keyT > &recordlist)
	customized function to load this from the cloud More...
Recordlist< Cloud::keyT >	cloud_store (World &world, Cloud &cloud) const
	customized function to store this to the cloud More...
vector_real_function_3d	get_active_mo_bra () const
vector_real_function_3d	get_active_mo_ket () 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, 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, 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.

get_active_mo_ket()

vector_real_function_3d madness::Info::get_active_mo_ket ( ) const

inline

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

Member Data Documentation

fock

Tensor<double> madness::Info::fock

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

mo_bra

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

Referenced by cloud_load(), cloud_store(), get_active_mo_bra(), madness::CC2::iterate_pair(), madness::CC2::iterate_singles(), madness::MacroTaskMp2ConstantPart::operator()(), and madness::MacroTaskMp2UpdatePair::operator()().

mo_ket

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

Referenced by cloud_load(), cloud_store(), madness::CC2::compute_local_coupling(), get_active_mo_ket(), madness::CC2::iterate_lrcc2_pairs(), madness::CC2::iterate_singles(), madness::MacroTaskMp2ConstantPart::operator()(), madness::MacroTaskConstantPart::operator()(), madness::MacroTaskIteratePair::operator()(), and madness::MacroTaskMp2UpdatePair::operator()().

molecular_coordinates

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

Referenced by cloud_load(), and cloud_store().

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::CC2::compute_local_coupling(), get_active_mo_bra(), get_active_mo_ket(), 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::MacroTaskMp2ConstantPart::operator()(), madness::MacroTaskConstantPart::operator()(), and madness::MacroTaskMp2UpdatePair::operator()().

R

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

R_square

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

Referenced by cloud_load(), cloud_store(), madness::CC2::iterate_singles(), and madness::MacroTaskMp2ConstantPart::operator()().

U1

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

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

U2

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

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

---

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

• CCStructures.h