Boys localization.
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#include <localization.h>
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| Boys (const BasisSet &basis, const arma::mat &C, int n, bool verbose=true, bool delocalize=false) |
| Constructor. n gives the penalty power to use.
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| ~Boys () |
| Destructor.
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Boys * | copy () const |
| Copy.
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void | set_n (int n) |
| Reset penalty.
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double | cost_func (const arma::cx_mat &W) |
| Evaluate cost function.
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arma::cx_mat | cost_der (const arma::cx_mat &W) |
| Evaluate derivative of cost function.
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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...
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virtual | ~UnitaryFunction () |
| Destructor.
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virtual void | setW (const arma::cx_mat &W) |
| Set matrix.
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arma::cx_mat | getW () const |
| Get matrix.
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int | getq () const |
| Get q.
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double | getf () const |
| Get function value.
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int | getsign () const |
| Get sign.
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virtual std::string | legend () const |
| Get status legend. More...
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virtual std::string | status (bool lfmt=false) |
| Print status information, possibly in a longer format. More...
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virtual bool | converged () |
| Check convergence. More...
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int | n |
| Penalty.
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arma::mat | rsq |
| R^2 matrix.
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arma::mat | rx |
| r_x matrix
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arma::mat | ry |
| r_y matrix
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arma::mat | rz |
| r_z matrix
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arma::cx_mat | W |
| Present matrix.
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double | f |
| Present value.
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int | q |
| Order in W.
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int | sign |
| Maximization or minimization?
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The documentation for this class was generated from the following files: