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ERIchol Class Reference

Cholesky decomposition of ERIs. More...

#include <erichol.h>

Public Member Functions

 ERIchol ()
 Constructor.
 
 ~ERIchol ()
 Destructor.
 
void set_range_separation (double w, double a, double b)
 Set range separation.
 
void get_range_separation (double &w, double &a, double &b) const
 
void load ()
 Load B matrix.
 
void save () const
 Save B matrix.
 
size_t fill (const BasisSet &basis, double cholesky_tol, double shell_reuse_thr, double shell_screen_tol, bool verbose)
 Fill matrix, returns amount of significant pairs.
 
size_t get_Naux () const
 Get amount of vectors.
 
size_t get_Nbf () const
 Get basis set size.
 
size_t get_Npairs () const
 Get basis set size.
 
arma::mat get () const
 Get the matrix.
 
arma::umat get_invmap () const
 Get basis function numbers.
 
arma::mat calcJ (const arma::mat &P) const
 Form Coulomb matrix.
 
arma::mat calcK (const arma::vec &C) const
 Form exchange matrix.
 
arma::mat calcK (const arma::mat &C, const std::vector< double > &occs) const
 Form exchange matrix.
 
arma::cx_mat calcK (const arma::cx_vec &C) const
 Form exchange matrix.
 
arma::cx_mat calcK (const arma::cx_mat &C, const std::vector< double > &occs) const
 Form exchange matrix.
 
void B_matrix (arma::mat &B) const
 Get full B matrix.
 
arma::mat B_transform (const arma::mat &Cl, const arma::mat &Cr, bool verbose=false) const
 Get transformed B matrix.
 

Private Attributes

size_t Nbf
 Amount of basis functions.
 
arma::uvec prodidx
 Map of product indices in full space (for getting density subvector)
 
arma::umat invmap
 Map to function indices, 2 x Nprod.
 
arma::umat prodmap
 Map to product index.
 
arma::uvec odiagidx
 List of off-diagonal products.
 
arma::mat B
 Cholesky vectors, L x Nprod.
 
double omega
 Range separation constant.
 
double alpha
 Fraction of full-range Coulomb.
 
double beta
 Fraction of short-range Coulomb.
 

Detailed Description

Cholesky decomposition of ERIs.


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