Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::dfmp2::DFCorrGrad Class Reference

#include <corr_grad.h>

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

Public Member Functions

 DFCorrGrad (std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary)
 
virtual ~DFCorrGrad ()
 
void compute_gradient ()
 
void print_header () const
 
void set_condition (double condition)
 
void set_unit_a (size_t unit)
 
void set_unit_b (size_t unit)
 
void set_unit_c (size_t unit)
 
void set_df_ints_num_threads (int val)
 
- Public Member Functions inherited from psi::dfmp2::CorrGrad
 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 ()
 

Protected Member Functions

void common_init ()
 
void build_Amn_terms ()
 
void build_AB_inv_terms ()
 
void build_UV_terms ()
 
void build_AB_x_terms ()
 
void build_Amn_x_terms ()
 
void fitting_helper (SharedMatrix J, size_t file, const std::string &label, size_t naux, size_t nij, size_t memory)
 
void UV_helper (SharedMatrix V, double c, size_t file, const std::string &label, size_t naux, size_t nij, size_t memory)
 
- Protected Member Functions inherited from psi::dfmp2::CorrGrad
void common_init ()
 

Protected Attributes

std::shared_ptr< BasisSetauxiliary_
 
std::shared_ptr< PSIOpsio_
 
int df_ints_num_threads_
 Number of threads for DF integrals. More...
 
double condition_
 Condition cutoff in fitting metric, defaults to 1.0E-12. More...
 
std::shared_ptr< ERISievesieve_
 Sieve, must be static throughout the life of the object. More...
 
size_t unit_a_
 File number for Alpha (Q|mn) tensor. More...
 
size_t unit_b_
 File number for Beta (Q|mn) tensor. More...
 
size_t unit_c_
 File number for J tensors. More...
 
- Protected Attributes inherited from psi::dfmp2::CorrGrad
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_
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::dfmp2::CorrGrad
static std::shared_ptr< CorrGradbuild_CorrGrad (std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary)
 

Constructor & Destructor Documentation

psi::dfmp2::DFCorrGrad::DFCorrGrad ( std::shared_ptr< BasisSet primary,
std::shared_ptr< BasisSet auxiliary 
)
psi::dfmp2::DFCorrGrad::~DFCorrGrad ( )
virtual

Member Function Documentation

void psi::dfmp2::DFCorrGrad::build_AB_inv_terms ( )
protected
void psi::dfmp2::DFCorrGrad::build_AB_x_terms ( )
protected
void psi::dfmp2::DFCorrGrad::build_Amn_terms ( )
protected
void psi::dfmp2::DFCorrGrad::build_Amn_x_terms ( )
protected
void psi::dfmp2::DFCorrGrad::build_UV_terms ( )
protected
void psi::dfmp2::DFCorrGrad::common_init ( void  )
protected
void psi::dfmp2::DFCorrGrad::compute_gradient ( )
virtual

Implements psi::dfmp2::CorrGrad.

void psi::dfmp2::DFCorrGrad::fitting_helper ( SharedMatrix  J,
size_t  file,
const std::string &  label,
size_t  naux,
size_t  nij,
size_t  memory 
)
protected
void psi::dfmp2::DFCorrGrad::print_header ( ) const
virtual

Implements psi::dfmp2::CorrGrad.

void psi::dfmp2::DFCorrGrad::set_condition ( double  condition)
inline

Minimum relative eigenvalue to retain in fitting inverse All eigenvectors with < condition * will be discarded

Parameters
condition,minimumrelative eigenvalue allowed, defaults to 1.0E-12
void psi::dfmp2::DFCorrGrad::set_df_ints_num_threads ( int  val)
inline

What number of threads to compute integrals on

Parameters
vala positive integer
void psi::dfmp2::DFCorrGrad::set_unit_a ( size_t  unit)
inline

Which file number should the Alpha (Q|mn) integrals go in

Parameters
unitUnit number
void psi::dfmp2::DFCorrGrad::set_unit_b ( size_t  unit)
inline

Which file number should the Beta (Q|mn) integrals go in

Parameters
unitUnit number
void psi::dfmp2::DFCorrGrad::set_unit_c ( size_t  unit)
inline

Which file number should the J tensors go in

Parameters
unitUnit number
void psi::dfmp2::DFCorrGrad::UV_helper ( SharedMatrix  V,
double  c,
size_t  file,
const std::string &  label,
size_t  naux,
size_t  nij,
size_t  memory 
)
protected

Member Data Documentation

std::shared_ptr<BasisSet> psi::dfmp2::DFCorrGrad::auxiliary_
protected
double psi::dfmp2::DFCorrGrad::condition_
protected

Condition cutoff in fitting metric, defaults to 1.0E-12.

int psi::dfmp2::DFCorrGrad::df_ints_num_threads_
protected

Number of threads for DF integrals.

std::shared_ptr<PSIO> psi::dfmp2::DFCorrGrad::psio_
protected
std::shared_ptr<ERISieve> psi::dfmp2::DFCorrGrad::sieve_
protected

Sieve, must be static throughout the life of the object.

size_t psi::dfmp2::DFCorrGrad::unit_a_
protected

File number for Alpha (Q|mn) tensor.

size_t psi::dfmp2::DFCorrGrad::unit_b_
protected

File number for Beta (Q|mn) tensor.

size_t psi::dfmp2::DFCorrGrad::unit_c_
protected

File number for J tensors.


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