Psi4
Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
psi::scfgrad::DFJKGrad Class Reference

#include <jk_grad.h>

Inheritance diagram for psi::scfgrad::DFJKGrad:
psi::scfgrad::JKGrad

Public Member Functions

 DFJKGrad (int deriv, std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary)
 
virtual ~DFJKGrad ()
 
void compute_gradient ()
 
void compute_hessian ()
 
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::scfgrad::JKGrad
 JKGrad (int deriv, std::shared_ptr< BasisSet > primary)
 
virtual ~JKGrad ()
 
void set_Ca (SharedMatrix Ca)
 
void set_Cb (SharedMatrix Cb)
 
void set_Da (SharedMatrix Da)
 
void set_Db (SharedMatrix Db)
 
void set_Dt (SharedMatrix Dt)
 
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...
 
void set_do_J (bool do_J)
 
void set_do_K (bool do_K)
 
void set_do_wK (bool do_wK)
 
void set_omega (double omega)
 
std::map< std::string,
SharedMatrix > & 
gradients ()
 
std::map< std::string,
SharedMatrix > & 
hessians ()
 

Protected Member Functions

void common_init ()
 
void build_Amn_terms ()
 
void build_Amn_lr_terms ()
 
void build_AB_inv_terms ()
 
void build_UV_terms ()
 
void build_AB_x_terms ()
 
void build_Amn_x_terms ()
 
void build_Amn_x_lr_terms ()
 
- Protected Member Functions inherited from psi::scfgrad::JKGrad
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...
 
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::scfgrad::JKGrad
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 omp_num_threads_
 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...
 
int deriv_
 Maximum derivative level. More...
 
std::shared_ptr< BasisSetprimary_
 
std::shared_ptr< ERISievesieve_
 Sieve, must be static throughout the life of the object. More...
 
SharedMatrix Ca_
 
SharedMatrix Cb_
 
SharedMatrix Da_
 
SharedMatrix Db_
 
SharedMatrix Dt_
 
bool do_J_
 
bool do_K_
 
bool do_wK_
 
double omega_
 
std::map< std::string,
SharedMatrix
gradients_
 
std::map< std::string,
SharedMatrix
hessians_
 

Additional Inherited Members

- Static Public Member Functions inherited from psi::scfgrad::JKGrad
static std::shared_ptr< JKGradbuild_JKGrad (int deriv, std::shared_ptr< BasisSet > primary, std::shared_ptr< BasisSet > auxiliary)
 

Constructor & Destructor Documentation

psi::scfgrad::DFJKGrad::DFJKGrad ( int  deriv,
std::shared_ptr< BasisSet primary,
std::shared_ptr< BasisSet auxiliary 
)
psi::scfgrad::DFJKGrad::~DFJKGrad ( )
virtual

Member Function Documentation

void psi::scfgrad::DFJKGrad::build_AB_inv_terms ( )
protected
void psi::scfgrad::DFJKGrad::build_AB_x_terms ( )
protected
void psi::scfgrad::DFJKGrad::build_Amn_lr_terms ( )
protected
void psi::scfgrad::DFJKGrad::build_Amn_terms ( )
protected
void psi::scfgrad::DFJKGrad::build_Amn_x_lr_terms ( )
protected
void psi::scfgrad::DFJKGrad::build_Amn_x_terms ( )
protected
void psi::scfgrad::DFJKGrad::build_UV_terms ( )
protected
void psi::scfgrad::DFJKGrad::common_init ( void  )
protected
void psi::scfgrad::DFJKGrad::compute_gradient ( )
virtual

Implements psi::scfgrad::JKGrad.

void psi::scfgrad::DFJKGrad::compute_hessian ( )
virtual

Implements psi::scfgrad::JKGrad.

void psi::scfgrad::DFJKGrad::print_header ( ) const
virtual

Implements psi::scfgrad::JKGrad.

void psi::scfgrad::DFJKGrad::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::scfgrad::DFJKGrad::set_df_ints_num_threads ( int  val)
inline

What number of threads to compute integrals on

Parameters
vala positive integer
void psi::scfgrad::DFJKGrad::set_unit_a ( size_t  unit)
inline

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

Parameters
unitUnit number
void psi::scfgrad::DFJKGrad::set_unit_b ( size_t  unit)
inline

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

Parameters
unitUnit number
void psi::scfgrad::DFJKGrad::set_unit_c ( size_t  unit)
inline

Which file number should the J tensors go in

Parameters
unitUnit number

Member Data Documentation

std::shared_ptr<BasisSet> psi::scfgrad::DFJKGrad::auxiliary_
protected
double psi::scfgrad::DFJKGrad::condition_
protected

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

int psi::scfgrad::DFJKGrad::df_ints_num_threads_
protected

Number of threads for DF integrals.

std::shared_ptr<PSIO> psi::scfgrad::DFJKGrad::psio_
protected
size_t psi::scfgrad::DFJKGrad::unit_a_
protected

File number for Alpha (Q|mn) tensor.

size_t psi::scfgrad::DFJKGrad::unit_b_
protected

File number for Beta (Q|mn) tensor.

size_t psi::scfgrad::DFJKGrad::unit_c_
protected

File number for J tensors.


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