Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::LRERI Class Referenceabstract

#include <lreri.h>

Inheritance diagram for psi::LRERI:
psi::DFERI psi::LSTHCERI

Public Member Functions

 LRERI (std::shared_ptr< BasisSet > primary)
 
virtual ~LRERI ()
 
virtual void load_wavefunction (std::shared_ptr< Wavefunction > ref)
 O: Load the usual orbital spaces for an RHF or UHF wavefunction. More...
 
virtual void load_options (Options &options)
 O: Load the usual options objects. More...
 
void set_C (std::shared_ptr< Matrix > C)
 R: Set the overall C matrix (calls clear before starting) More...
 
void add_space (const std::string &key, int start, int end)
 R: Add an orbital subspace to the queue. The subspace will be referred to by key, and ranges from start to end-1. More...
 
virtual void clear ()
 Clear the C matrix and orbital spaces list. More...
 
virtual void print_header (int level=1)=0
 Print info. More...
 
virtual void compute ()=0
 R: Compute the desired ERI factorization. More...
 
void set_print (int print)
 Set the print flag. More...
 
void set_debug (int debug)
 Set the debug flag. More...
 
void set_bench (int bench)
 Set the bench flag. More...
 
void set_memory (unsigned long int memory)
 Set the allowed memory in doubles. More...
 

Protected Member Functions

void common_init ()
 Set defaults. More...
 
std::shared_ptr< MatrixJm12 (std::shared_ptr< BasisSet > auxiliary, double condition)
 Inverse fitting metric. More...
 

Protected Attributes

int print_
 Print flag. More...
 
int debug_
 Debug flag. More...
 
int bench_
 Bench flag. More...
 
unsigned long int memory_
 Memory in doubles. More...
 
std::shared_ptr< BasisSetprimary_
 Primary orbital basis (nso) More...
 
std::shared_ptr< MatrixC_
 Occupation matrix coefficients (nso x nmo) More...
 
std::map< std::string,
std::pair< int, int > > 
spaces_
 Orbital spaces, each defined by a keyword and the index range in <start, end+1>. More...
 
std::vector< std::string > spaces_order_
 Orbital spaces order buffer, to keep the printing nice. More...
 

Constructor & Destructor Documentation

psi::LRERI::LRERI ( std::shared_ptr< BasisSet primary)
psi::LRERI::~LRERI ( )
virtual

Member Function Documentation

void psi::LRERI::add_space ( const std::string &  key,
int  start,
int  end 
)

R: Add an orbital subspace to the queue. The subspace will be referred to by key, and ranges from start to end-1.

void psi::LRERI::clear ( void  )
virtual

Clear the C matrix and orbital spaces list.

Reimplemented in psi::LSTHCERI, and psi::DFERI.

void psi::LRERI::common_init ( void  )
protected

Set defaults.

virtual void psi::LRERI::compute ( )
pure virtual

R: Compute the desired ERI factorization.

Implemented in psi::LSTHCERI, and psi::DFERI.

std::shared_ptr< Matrix > psi::LRERI::Jm12 ( std::shared_ptr< BasisSet auxiliary,
double  condition 
)
protected

Inverse fitting metric.

void psi::LRERI::load_options ( Options options)
virtual

O: Load the usual options objects.

Reimplemented in psi::LSTHCERI, and psi::DFERI.

void psi::LRERI::load_wavefunction ( std::shared_ptr< Wavefunction ref)
virtual

O: Load the usual orbital spaces for an RHF or UHF wavefunction.

virtual void psi::LRERI::print_header ( int  level = 1)
pure virtual

Print info.

Implemented in psi::LSTHCERI, and psi::DFERI.

void psi::LRERI::set_bench ( int  bench)
inline

Set the bench flag.

void psi::LRERI::set_C ( std::shared_ptr< Matrix C)

R: Set the overall C matrix (calls clear before starting)

void psi::LRERI::set_debug ( int  debug)
inline

Set the debug flag.

void psi::LRERI::set_memory ( unsigned long int  memory)
inline

Set the allowed memory in doubles.

void psi::LRERI::set_print ( int  print)
inline

Set the print flag.

Member Data Documentation

int psi::LRERI::bench_
protected

Bench flag.

std::shared_ptr<Matrix> psi::LRERI::C_
protected

Occupation matrix coefficients (nso x nmo)

int psi::LRERI::debug_
protected

Debug flag.

unsigned long int psi::LRERI::memory_
protected

Memory in doubles.

std::shared_ptr<BasisSet> psi::LRERI::primary_
protected

Primary orbital basis (nso)

int psi::LRERI::print_
protected

Print flag.

std::map<std::string, std::pair<int, int> > psi::LRERI::spaces_
protected

Orbital spaces, each defined by a keyword and the index range in <start, end+1>.

std::vector<std::string> psi::LRERI::spaces_order_
protected

Orbital spaces order buffer, to keep the printing nice.


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