Psi4
Public Member Functions | Static Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::dfmp2::CorrGrad Class Referenceabstract

#include <corr_grad.h>

Inheritance diagram for psi::dfmp2::CorrGrad:
psi::dfmp2::DFCorrGrad

Public Member Functions

 CorrGrad (std::shared_ptr< BasisSet > primary)
 
virtual ~CorrGrad ()
 
void set_Ca (SharedMatrix Ca)
 
void set_Cb (SharedMatrix Cb)
 
void set_La (SharedMatrix La)
 
void set_Lb (SharedMatrix Lb)
 
void set_Ra (SharedMatrix Ra)
 
void set_Rb (SharedMatrix Rb)
 
void set_Da (SharedMatrix Da)
 
void set_Db (SharedMatrix Db)
 
void set_Dt (SharedMatrix Dt)
 
void set_Pa (SharedMatrix Pa)
 
void set_Pb (SharedMatrix Pb)
 
void set_Pt (SharedMatrix Pt)
 
void set_cutoff (double cutoff)
 
void set_memory (size_t memory)
 
void set_omp_num_threads (int omp_nthread)
 
void set_print (int print)
 Print flag (defaults to 1) More...
 
void set_debug (int debug)
 Debug flag (defaults to 0) More...
 
void set_bench (int bench)
 Bench flag (defaults to 0) More...
 
std::map< std::string,
SharedMatrix > & 
gradients ()
 
virtual void compute_gradient ()=0
 
virtual void print_header () const =0
 

Static Public Member Functions

static std::shared_ptr< CorrGradbuild_CorrGrad (std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary)
 

Protected Member Functions

void common_init ()
 

Protected Attributes

int print_
 Print flag, defaults to 1. More...
 
int debug_
 Debug flag, defaults to 0. More...
 
int bench_
 Bench flag, defaults to 0. More...
 
size_t memory_
 Memory available, in doubles, defaults to 256 MB (32 M doubles) More...
 
int nthreads_
 Number of OpenMP threads (defaults to 1 in no OpenMP, Process::environment.get_n_threads() otherwise) More...
 
double cutoff_
 Integral cutoff (defaults to 0.0) More...
 
std::shared_ptr< BasisSetprimary_
 
SharedMatrix Ca_
 
SharedMatrix Cb_
 
SharedMatrix La_
 
SharedMatrix Lb_
 
SharedMatrix Ra_
 
SharedMatrix Rb_
 
SharedMatrix Da_
 
SharedMatrix Db_
 
SharedMatrix Dt_
 
SharedMatrix Pa_
 
SharedMatrix Pb_
 
SharedMatrix Pt_
 
std::map< std::string,
SharedMatrix
gradients_
 

Constructor & Destructor Documentation

psi::dfmp2::CorrGrad::CorrGrad ( std::shared_ptr< BasisSet primary)
psi::dfmp2::CorrGrad::~CorrGrad ( )
virtual

Member Function Documentation

std::shared_ptr< CorrGrad > psi::dfmp2::CorrGrad::build_CorrGrad ( std::shared_ptr< BasisSet primary,
std::shared_ptr< BasisSet auxiliary 
)
static

Static instance constructor, used to get prebuilt DFCorr/DirectCorr objects using knobs in options.

Parameters
optionsOptions reference, with preset parameters
Returns
abstract Corr object, tuned in with preset options
void psi::dfmp2::CorrGrad::common_init ( void  )
protected
virtual void psi::dfmp2::CorrGrad::compute_gradient ( )
pure virtual

Implemented in psi::dfmp2::DFCorrGrad.

std::map<std::string, SharedMatrix>& psi::dfmp2::CorrGrad::gradients ( )
inline
virtual void psi::dfmp2::CorrGrad::print_header ( ) const
pure virtual

Implemented in psi::dfmp2::DFCorrGrad.

void psi::dfmp2::CorrGrad::set_bench ( int  bench)
inline

Bench flag (defaults to 0)

void psi::dfmp2::CorrGrad::set_Ca ( SharedMatrix  Ca)
inline
void psi::dfmp2::CorrGrad::set_Cb ( SharedMatrix  Cb)
inline
void psi::dfmp2::CorrGrad::set_cutoff ( double  cutoff)
inline

Cutoff for individual contributions to the J/K matrices Eventually we hope to use Schwarz/MBIE/Density cutoffs, for now just Schwarz

Parameters
cutoffceiling of magnitude of elements to be ignored if possible
void psi::dfmp2::CorrGrad::set_Da ( SharedMatrix  Da)
inline
void psi::dfmp2::CorrGrad::set_Db ( SharedMatrix  Db)
inline
void psi::dfmp2::CorrGrad::set_debug ( int  debug)
inline

Debug flag (defaults to 0)

void psi::dfmp2::CorrGrad::set_Dt ( SharedMatrix  Dt)
inline
void psi::dfmp2::CorrGrad::set_La ( SharedMatrix  La)
inline
void psi::dfmp2::CorrGrad::set_Lb ( SharedMatrix  Lb)
inline
void psi::dfmp2::CorrGrad::set_memory ( size_t  memory)
inline

Maximum memory to use, in doubles (for tensor-based methods, integral generation objects typically ignore this)

Parameters
memorymaximum number of doubles to allocate
void psi::dfmp2::CorrGrad::set_omp_num_threads ( int  omp_nthread)
inline

Maximum number of OpenMP threads to use. It may be necessary to clamp this to some value smaller than the total number of cores for machines with a high core-to-memory ratio to avoid running out of memory due to integral generation objects

Parameters
omp_nthreadMaximum number of threads to use in integral generation objects (BLAS/LAPACK can still run with their original maximum number)
void psi::dfmp2::CorrGrad::set_Pa ( SharedMatrix  Pa)
inline
void psi::dfmp2::CorrGrad::set_Pb ( SharedMatrix  Pb)
inline
void psi::dfmp2::CorrGrad::set_print ( int  print)
inline

Print flag (defaults to 1)

void psi::dfmp2::CorrGrad::set_Pt ( SharedMatrix  Pt)
inline
void psi::dfmp2::CorrGrad::set_Ra ( SharedMatrix  Ra)
inline
void psi::dfmp2::CorrGrad::set_Rb ( SharedMatrix  Rb)
inline

Member Data Documentation

int psi::dfmp2::CorrGrad::bench_
protected

Bench flag, defaults to 0.

SharedMatrix psi::dfmp2::CorrGrad::Ca_
protected

Rules: CC' = D (spin) LL' - RR' = P (spin) Da + Db = D Pa + Pb = P

SharedMatrix psi::dfmp2::CorrGrad::Cb_
protected
double psi::dfmp2::CorrGrad::cutoff_
protected

Integral cutoff (defaults to 0.0)

SharedMatrix psi::dfmp2::CorrGrad::Da_
protected
SharedMatrix psi::dfmp2::CorrGrad::Db_
protected
int psi::dfmp2::CorrGrad::debug_
protected

Debug flag, defaults to 0.

SharedMatrix psi::dfmp2::CorrGrad::Dt_
protected
std::map<std::string, SharedMatrix> psi::dfmp2::CorrGrad::gradients_
protected
SharedMatrix psi::dfmp2::CorrGrad::La_
protected
SharedMatrix psi::dfmp2::CorrGrad::Lb_
protected
size_t psi::dfmp2::CorrGrad::memory_
protected

Memory available, in doubles, defaults to 256 MB (32 M doubles)

int psi::dfmp2::CorrGrad::nthreads_
protected

Number of OpenMP threads (defaults to 1 in no OpenMP, Process::environment.get_n_threads() otherwise)

SharedMatrix psi::dfmp2::CorrGrad::Pa_
protected
SharedMatrix psi::dfmp2::CorrGrad::Pb_
protected
std::shared_ptr<BasisSet> psi::dfmp2::CorrGrad::primary_
protected
int psi::dfmp2::CorrGrad::print_
protected

Print flag, defaults to 1.

SharedMatrix psi::dfmp2::CorrGrad::Pt_
protected
SharedMatrix psi::dfmp2::CorrGrad::Ra_
protected
SharedMatrix psi::dfmp2::CorrGrad::Rb_
protected

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