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

#include <solver.h>

Inheritance diagram for psi::RSolver:
psi::Solver psi::CGRSolver psi::DLRSolver psi::DLRXSolver psi::RayleighRSolver

Public Member Functions

 RSolver (std::shared_ptr< RHamiltonian > H)
 
virtual ~RSolver ()
 Destructor. More...
 
void set_Hamiltonian (std::shared_ptr< RHamiltonian > H)
 
std::shared_ptr< RHamiltonianH () const
 
- Public Member Functions inherited from psi::Solver
 Solver ()
 Default Constructor. More...
 
virtual ~Solver ()
 Destructor. More...
 
void set_precondition (const std::string &precondition)
 Set precondition type (specific to solver type) More...
 
void set_memory (size_t memory)
 Set maximum vector storage space (defaults to 0 MB => Unlimited storage) More...
 
void set_maxiter (int maxiter)
 Set maximum number of iterations (defaults to 100) More...
 
void set_convergence (double criteria)
 Set convergence criteria (defaults to 1.0E-6) More...
 
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...
 
int iteration () const
 What iteration is it? More...
 
bool converged () const
 Did the solver converge? More...
 
virtual void print_header () const =0
 
virtual size_t memory_estimate ()=0
 Estimate of maximum memory usage (in doubles) More...
 
virtual void initialize ()=0
 
virtual void solve ()=0
 
virtual void finalize ()=0
 

Protected Attributes

std::shared_ptr< RHamiltonianH_
 Reference to underlying RHamiltonian. More...
 
- Protected Attributes inherited from psi::Solver
int print_
 Print flag, defaults to 1. More...
 
int debug_
 Debug flag, defaults to 0. More...
 
int bench_
 Bench flag, defaults to 0. More...
 
std::string name_
 Name of solver (set by subclasses) More...
 
size_t memory_
 Memory available, in doubles, defaults to 0 => Unlimited storage. More...
 
double criteria_
 Convergence criteria, defaults to 1.0E-6. More...
 
int maxiter_
 Maximum number of iterations, defaults to 100. More...
 
bool converged_
 Converged or not? More...
 
double convergence_
 Convergence measure at this iteration. More...
 
int iteration_
 Current iteration count. More...
 
std::string precondition_
 Preconditioner type. More...
 

Additional Inherited Members

- Protected Member Functions inherited from psi::Solver
void common_init ()
 Common initialization. More...
 

Constructor & Destructor Documentation

psi::RSolver::RSolver ( std::shared_ptr< RHamiltonian H)
psi::RSolver::~RSolver ( )
virtual

Destructor.

Member Function Documentation

std::shared_ptr<RHamiltonian> psi::RSolver::H ( ) const
inline

Pointer to the Hamiltonian object

Returns
current RHamiltonian object
void psi::RSolver::set_Hamiltonian ( std::shared_ptr< RHamiltonian H)
inline

Knob to swap out a Hamiltonian object

Parameters
Hnew RHamiltonian object

Member Data Documentation

std::shared_ptr<RHamiltonian> psi::RSolver::H_
protected

Reference to underlying RHamiltonian.


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