Pipek-Mezey localization. More...
#include <localization.h>
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. | |
Pipek * | copy () 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. | |
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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 | |
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arma::cx_mat | W |
Present matrix. | |
double | f |
Present value. | |
int | q |
Order in W. | |
int | sign |
Maximization or minimization? | |
Pipek-Mezey localization.