Psi4
Public Member Functions | Private Member Functions | Private Attributes | List of all members
psi::psimrcc::CCSort Class Reference

Grabs the MO integrals from CCTransform and fills the CCMatrix objects in CCBLAS. More...

#include <sort.h>

Public Member Functions

 CCSort (SharedWavefunction ref_wfn, SortAlgorithm algorithm)
 
 ~CCSort ()
 

Private Member Functions

void init ()
 
void cleanup ()
 
void build_integrals_out_of_core ()
 
void frozen_core_energy_out_of_core ()
 
void sort_integrals_out_of_core (int first_irrep, int last_irrep, MatrixBlks &to_be_processed)
 
void form_fock_one_out_of_core (MatrixBlks &to_be_processed)
 
void form_fock_out_of_core (CCMatrix *Matrix, int h)
 
void form_two_electron_integrals_out_of_core (CCMatrix *Matrix, int h)
 
double add_fock_two_out_of_core (int p, int q, int k, bool exchange)
 
void setup_out_of_core_list (MatMapIt &mat_it, int &mat_irrep, MatMapIt &mat_end, MatrixBlks &to_be_processed)
 
void dump_integrals_to_disk (MatrixBlks &to_be_processed)
 
void build_integrals_mrpt2 (IntegralTransform *ints)
 
void frozen_core_energy_mrpt2 ()
 
void allocate_and_sort_integrals_mrpt2 ()
 
void allocate_amplitudes_mrpt2 ()
 
void form_two_electron_integrals_mrpt2 (MatrixMap::iterator &iter)
 
void form_fock_mrpt2 (MatrixMap::iterator &iter)
 
double add_fock_two_mrpt2 (int p, int q, int k, bool exchange)
 

Private Attributes

double fraction_of_memory_for_sorting
 
int nfzc
 
double efzc
 
int * frozen_core
 

Detailed Description

Grabs the MO integrals from CCTransform and fills the CCMatrix objects in CCBLAS.

Constructor & Destructor Documentation

psi::psimrcc::CCSort::CCSort ( SharedWavefunction  ref_wfn,
SortAlgorithm  algorithm 
)
psi::psimrcc::CCSort::~CCSort ( )

Member Function Documentation

double psi::psimrcc::CCSort::add_fock_two_mrpt2 ( int  p,
int  q,
int  k,
bool  exchange 
)
private
double psi::psimrcc::CCSort::add_fock_two_out_of_core ( int  p,
int  q,
int  k,
bool  exchange 
)
private
void psi::psimrcc::CCSort::allocate_amplitudes_mrpt2 ( )
private
void psi::psimrcc::CCSort::allocate_and_sort_integrals_mrpt2 ( )
private
void psi::psimrcc::CCSort::build_integrals_mrpt2 ( IntegralTransform ints)
private
void psi::psimrcc::CCSort::build_integrals_out_of_core ( )
private

Builds the integral matrices on disk using an out-of-core algorithm

void psi::psimrcc::CCSort::cleanup ( void  )
private

Clean the CCSort class

void psi::psimrcc::CCSort::dump_integrals_to_disk ( MatrixBlks to_be_processed)
private

Dump (write + free memory) the two electron integral matrix blocks contained in the list to_be_processed

Parameters
to_be_processed
void psi::psimrcc::CCSort::form_fock_mrpt2 ( MatrixMap::iterator &  iter)
private
void psi::psimrcc::CCSort::form_fock_one_out_of_core ( MatrixBlks to_be_processed)
private
void psi::psimrcc::CCSort::form_fock_out_of_core ( CCMatrix Matrix,
int  h 
)
private
void psi::psimrcc::CCSort::form_two_electron_integrals_mrpt2 ( MatrixMap::iterator &  iter)
private
void psi::psimrcc::CCSort::form_two_electron_integrals_out_of_core ( CCMatrix Matrix,
int  h 
)
private
void psi::psimrcc::CCSort::frozen_core_energy_mrpt2 ( )
private
void psi::psimrcc::CCSort::frozen_core_energy_out_of_core ( )
private
void psi::psimrcc::CCSort::init ( )
private

Initialize the CCSort class

void psi::psimrcc::CCSort::setup_out_of_core_list ( MatMapIt mat_it,
int &  mat_irrep,
MatMapIt mat_end,
MatrixBlks to_be_processed 
)
private
void psi::psimrcc::CCSort::sort_integrals_out_of_core ( int  first_irrep,
int  last_irrep,
MatrixBlks to_be_processed 
)
private

Member Data Documentation

double psi::psimrcc::CCSort::efzc
private
double psi::psimrcc::CCSort::fraction_of_memory_for_sorting
private
int* psi::psimrcc::CCSort::frozen_core
private
int psi::psimrcc::CCSort::nfzc
private

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