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