ERKALE
ERKALE - DFT from Hel
 All Classes Functions Variables Friends Pages
Public Member Functions | Private Member Functions | Private Attributes | List of all members
Pipek Class Reference

Pipek-Mezey localization. More...

#include <localization.h>

Inheritance diagram for Pipek:
UnitaryFunction

Public Member Functions

 Pipek (enum chgmet chg, const BasisSet &basis, const arma::mat &C, const arma::mat &P, double p=2.0, bool verbose=true, bool delocalize=false)
 Constructor.
 
 ~Pipek ()
 Destructor.
 
Pipekcopy () const
 Copy.
 
void cleanup_disk ()
 Clean up files on disk.
 
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.
 
virtual void setW (const arma::cx_mat &W)
 Set matrix.
 
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 Member Functions

arma::mat get_charge (size_t i)
 Get the charge matrix for the i:th region.
 

Private Attributes

enum chgmet chg
 Method.
 
size_t N
 Amount of charges.
 
double p
 Penalty exponent, p=2 for conventional Pipek-Mezey.
 
arma::mat C
 Orbitals.
 
arma::mat S
 Overlap matrix for Mulliken.
 
arma::mat Sh
 Half-overlap matrix for Löwdin.
 
std::vector< std::vector
< GaussianShell > > 
shells
 Shell list for Löwdin and Mulliken.
 
arma::mat C_iao
 Free-atom AOs for IAO localization.
 
std::vector< std::vector
< size_t > > 
idx_iao
 Indices of centers for IAO localization.
 

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

Pipek-Mezey localization.


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