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

#include <fitter.h>

Public Member Functions

 DFChargeFitter ()
 
 ~DFChargeFitter ()
 
SharedVector fit ()
 
void setD (SharedMatrix D)
 
void setPrimary (std::shared_ptr< BasisSet > primary)
 
void setAuxiliary (std::shared_ptr< BasisSet > auxiliary)
 
SharedVector d () const
 
void set_print (int print)
 
void set_debug (int debug)
 

Protected Attributes

int print_
 Print flag (defaults to 1) More...
 
int debug_
 Debug flag (defaults to 0) More...
 
SharedVector d_
 Target coefficients. More...
 
SharedMatrix D_
 Driving density. More...
 
std::shared_ptr< BasisSetprimary_
 Primary Basis Set. More...
 
std::shared_ptr< BasisSetauxiliary_
 Auxiliary Basis Set. More...
 

Detailed Description

Small utility class to compute d_A = J_AB^{-1} (Q|mn) D_mn coefficients for QM/MM

Constructor & Destructor Documentation

psi::DFChargeFitter::DFChargeFitter ( )
psi::DFChargeFitter::~DFChargeFitter ( )

Member Function Documentation

SharedVector psi::DFChargeFitter::d ( ) const
inline
SharedVector psi::DFChargeFitter::fit ( )
void psi::DFChargeFitter::set_debug ( int  debug)
inline
void psi::DFChargeFitter::set_print ( int  print)
inline
void psi::DFChargeFitter::setAuxiliary ( std::shared_ptr< BasisSet auxiliary)
inline
void psi::DFChargeFitter::setD ( SharedMatrix  D)
inline
void psi::DFChargeFitter::setPrimary ( std::shared_ptr< BasisSet primary)
inline

Member Data Documentation

std::shared_ptr<BasisSet> psi::DFChargeFitter::auxiliary_
protected

Auxiliary Basis Set.

SharedVector psi::DFChargeFitter::d_
protected

Target coefficients.

SharedMatrix psi::DFChargeFitter::D_
protected

Driving density.

int psi::DFChargeFitter::debug_
protected

Debug flag (defaults to 0)

std::shared_ptr<BasisSet> psi::DFChargeFitter::primary_
protected

Primary Basis Set.

int psi::DFChargeFitter::print_
protected

Print flag (defaults to 1)


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