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

#include <jk_grad.h>

Inheritance diagram for psi::scfgrad::DirectJKGrad:
psi::scfgrad::JKGrad

Public Member Functions

 DirectJKGrad (int deriv, std::shared_ptr< BasisSet > primary)
 
virtual ~DirectJKGrad ()
 
void compute_gradient ()
 
void compute_hessian ()
 
void print_header () const
 
void set_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 ()
 
std::map< std::string,
std::shared_ptr< Matrix > > 
compute1 (std::vector< std::shared_ptr< TwoBodyAOInt > > &ints)
 
std::map< std::string,
std::shared_ptr< Matrix > > 
compute2 (std::vector< std::shared_ptr< TwoBodyAOInt > > &ints)
 
- Protected Member Functions inherited from psi::scfgrad::JKGrad
void common_init ()
 

Protected Attributes

int ints_num_threads_
 
- 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::DirectJKGrad::DirectJKGrad ( int  deriv,
std::shared_ptr< BasisSet primary 
)
psi::scfgrad::DirectJKGrad::~DirectJKGrad ( )
virtual

Member Function Documentation

void psi::scfgrad::DirectJKGrad::common_init ( void  )
protected
std::map< std::string, std::shared_ptr< Matrix > > psi::scfgrad::DirectJKGrad::compute1 ( std::vector< std::shared_ptr< TwoBodyAOInt > > &  ints)
protected
std::map< std::string, std::shared_ptr< Matrix > > psi::scfgrad::DirectJKGrad::compute2 ( std::vector< std::shared_ptr< TwoBodyAOInt > > &  ints)
protected
void psi::scfgrad::DirectJKGrad::compute_gradient ( )
virtual

Implements psi::scfgrad::JKGrad.

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

Implements psi::scfgrad::JKGrad.

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

Implements psi::scfgrad::JKGrad.

void psi::scfgrad::DirectJKGrad::set_ints_num_threads ( int  val)
inline

What number of threads to compute integrals on

Parameters
vala positive integer

Member Data Documentation

int psi::scfgrad::DirectJKGrad::ints_num_threads_
protected

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