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

#include <hamiltonian.h>

Inheritance diagram for psi::MatrixUHamiltonian:
psi::UHamiltonian psi::Hamiltonian

Public Member Functions

 MatrixUHamiltonian (std::pair< SharedMatrix, SharedMatrix > M)
 
virtual ~MatrixUHamiltonian ()
 
virtual void print_header () const
 
virtual std::pair
< std::shared_ptr< Vector >
, std::shared_ptr< Vector > > 
diagonal ()
 
virtual void product (const std::vector< std::pair< std::shared_ptr< Vector >, std::shared_ptr< Vector > > > &x, std::vector< std::pair< std::shared_ptr< Vector >, std::shared_ptr< Vector > > > &b)
 
- Public Member Functions inherited from psi::UHamiltonian
 UHamiltonian (std::shared_ptr< JK > jk)
 
 UHamiltonian (std::shared_ptr< JK > jk, std::shared_ptr< VBase > v)
 
virtual ~UHamiltonian ()
 Destructor. More...
 
std::pair< SharedMatrix,
SharedMatrix
explicit_hamiltonian ()
 
- Public Member Functions inherited from psi::Hamiltonian
 Hamiltonian (std::shared_ptr< JK > jk)
 
 Hamiltonian (std::shared_ptr< JK > jk, std::shared_ptr< VBase > v)
 
virtual ~Hamiltonian ()
 Destructor. More...
 
std::shared_ptr< JKjk () const
 
std::shared_ptr< VBasev () const
 
void set_JK (std::shared_ptr< JK > jk)
 
void set_V (std::shared_ptr< VBase > v)
 
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_exact_diagonal (bool diag)
 User the exact diagonal, if available? (defaults to false) More...
 

Protected Attributes

std::pair< SharedMatrix,
SharedMatrix
M_
 
- Protected Attributes inherited from psi::Hamiltonian
int print_
 Print flag, defaults to 1. More...
 
int debug_
 Debug flag, defaults to 0. More...
 
int bench_
 Bench flag, defaults to 0. More...
 
bool exact_diagonal_
 Use exact diagonal, if available? More...
 
std::shared_ptr< JKjk_
 jk object More...
 
std::shared_ptr< VBasev_
 v object More...
 

Additional Inherited Members

- Protected Member Functions inherited from psi::Hamiltonian
void common_init ()
 

Constructor & Destructor Documentation

psi::MatrixUHamiltonian::MatrixUHamiltonian ( std::pair< SharedMatrix, SharedMatrix M)
psi::MatrixUHamiltonian::~MatrixUHamiltonian ( )
virtual

Member Function Documentation

std::pair< std::shared_ptr< Vector >, std::shared_ptr< Vector > > psi::MatrixUHamiltonian::diagonal ( )
virtual

Return the approximate diagonal of the Hamiltonian (typically orbital energy differences). This is used for vector guess, eigenvector occupation, and preconditioning.

Returns
diagonal approximation, and vectors, blocked by symmetry

Implements psi::UHamiltonian.

void psi::MatrixUHamiltonian::print_header ( ) const
virtual

Print header information regarding Hamiltonian type on output file

Implements psi::Hamiltonian.

void psi::MatrixUHamiltonian::product ( const std::vector< std::pair< std::shared_ptr< Vector >, std::shared_ptr< Vector > > > &  x,
std::vector< std::pair< std::shared_ptr< Vector >, std::shared_ptr< Vector > > > &  b 
)
virtual

Form the product Hx for each x found in the argument, placing in second argument

Parameters
xvector of state functions, and , blocked by symmetry
bvector of product functions, and , blocked by symmetry (preallocated)

Implements psi::UHamiltonian.

Member Data Documentation

std::pair<SharedMatrix, SharedMatrix > psi::MatrixUHamiltonian::M_
protected

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