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CasidaGrid Class Reference

Perform integral over molecular grid. More...

#include <casida_grid.h>

Public Member Functions

 CasidaGrid (const BasisSet *bas, bool verbose=false, bool lobatto=false)
 
void Kxc (const std::vector< arma::mat > &P, double tol, int x_func, int c_func, const std::vector< arma::mat > &C, const std::vector< std::vector< states_pair_t > > &pairs, arma::mat &Kx)
 Evaluate Kxc.
 
void print_grid () const
 Print out grid composition.
 

Private Member Functions

void construct (const std::vector< arma::mat > &P, double tol, int x_func, int c_func)
 Construct grid.
 
void prune_shells ()
 Prune shells without points.
 

Private Attributes

std::vector< CasidaShellwrk
 Work grids.
 
std::vector< angshell_tgrids
 Angular grids.
 
const BasisSetbasp
 Basis set.
 
bool verbose
 Verbose operation?
 
bool use_lobatto
 Use Lobatto quadrature?
 

Detailed Description

Perform integral over molecular grid.


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