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

#include <hamiltonian.h>

Inheritance diagram for psi::MatrixRHamiltonian:
psi::RHamiltonian psi::Hamiltonian

Public Member Functions

 MatrixRHamiltonian (SharedMatrix M)
 ~MatrixRHamiltonian () override
void print_header () const override
std::shared_ptr< Vectordiagonal () override
void product (const std::vector< std::shared_ptr< Vector > > &x, std::vector< std::shared_ptr< Vector > > &b) override
- Public Member Functions inherited from psi::RHamiltonian
 RHamiltonian (std::shared_ptr< JK > jk)
 RHamiltonian (std::shared_ptr< JK > jk, std::shared_ptr< VBase > v)
 ~RHamiltonian () override
 Destructor. More...
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

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::MatrixRHamiltonian::MatrixRHamiltonian ( SharedMatrix  M)
psi::MatrixRHamiltonian::~MatrixRHamiltonian ( )

Member Function Documentation

std::shared_ptr< Vector > psi::MatrixRHamiltonian::diagonal ( )

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

diagonal approximation, blocked by symmetry

Implements psi::RHamiltonian.

void psi::MatrixRHamiltonian::print_header ( ) const

Print header information regarding Hamiltonian type on output file

Implements psi::Hamiltonian.

void psi::MatrixRHamiltonian::product ( const std::vector< std::shared_ptr< Vector > > &  x,
std::vector< std::shared_ptr< Vector > > &  b 

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

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

Implements psi::RHamiltonian.

Member Data Documentation

SharedMatrix psi::MatrixRHamiltonian::M_

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