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Edmiston Class Reference

Edmiston-Ruedenberg localization. More...

#include <localization.h>

Inheritance diagram for Edmiston:
UnitaryFunction

Public Member Functions

 Edmiston (const BasisSet &basis, const BasisSet &fitbas, const arma::mat &C, bool delocalize=false)
 Constructor: density fitting.
 
 Edmiston (const BasisSet &basis, const arma::mat &C, bool delocalize=false, double thr=1e-5)
 Constructor: Cholesky.
 
 ~Edmiston ()
 Destructor.
 
Edmistoncopy () const
 Copy.
 
void setW (const arma::cx_mat &W)
 Set transformation matrix.
 
double cost_func (const arma::cx_mat &W)
 Evaluate cost function.
 
arma::cx_mat cost_der (const arma::cx_mat &W)
 Evaluate derivative of cost function.
 
void cost_func_der (const arma::cx_mat &W, double &f, arma::cx_mat &der)
 Evaluate cost function and its derivative.
 
- Public Member Functions inherited from UnitaryFunction
 UnitaryFunction (int q, bool max)
 Constructor. More...
 
virtual ~UnitaryFunction ()
 Destructor.
 
arma::cx_mat getW () const
 Get matrix.
 
int getq () const
 Get q.
 
double getf () const
 Get function value.
 
int getsign () const
 Get sign.
 
virtual std::string legend () const
 Get status legend. More...
 
virtual std::string status (bool lfmt=false)
 Print status information, possibly in a longer format. More...
 
virtual bool converged ()
 Check convergence. More...
 

Private Attributes

DensityFit dfit
 Density fitting object.
 
ERIchol chol
 ERI Cholesky.
 
bool use_chol
 Use Cholesky?
 
arma::mat C
 Orbitals.
 
std::vector< arma::mat > Jorb
 Orbital Coulomb matrices.
 

Additional Inherited Members

- Protected Attributes inherited from UnitaryFunction
arma::cx_mat W
 Present matrix.
 
double f
 Present value.
 
int q
 Order in W.
 
int sign
 Maximization or minimization?
 

Detailed Description

Edmiston-Ruedenberg localization.


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