Psi4
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#include <gridblocker.h>
Public Member Functions | |
GridBlocker (const int npoints_ref, double const *x_ref, double const *y_ref, double const *z_ref, double const *w_ref, int const *index_ref, const int max_points, const int min_points, const double max_radius, std::shared_ptr< BasisExtents > extents) | |
virtual | ~GridBlocker () |
virtual void | block ()=0 |
int | npoints () const |
int | max_points () const |
int | max_functions () const |
double * | x () const |
double * | y () const |
double * | z () const |
double * | w () const |
int * | index () const |
const std::vector < std::shared_ptr < BlockOPoints > > & | blocks () const |
void | set_print (int print) |
void | set_debug (int debug) |
void | set_bench (int bench) |
Protected Attributes | |
int | debug_ |
int | print_ |
int | bench_ |
const int | npoints_ref_ |
double const * | x_ref_ |
double const * | y_ref_ |
double const * | z_ref_ |
double const * | w_ref_ |
int const * | index_ref_ |
const size_t | tol_max_points_ |
const size_t | tol_min_points_ |
const double | tol_max_radius_ |
std::shared_ptr< BasisExtents > | extents_ |
int | npoints_ |
int | max_points_ |
int | max_functions_ |
double * | x_ |
double * | y_ |
double * | z_ |
double * | w_ |
int * | index_ |
std::vector< std::shared_ptr < BlockOPoints > > | blocks_ |
Class to determine groupings of DFT grid points for efficient sparse evaluation of density
psi::GridBlocker::GridBlocker | ( | const int | npoints_ref, |
double const * | x_ref, | ||
double const * | y_ref, | ||
double const * | z_ref, | ||
double const * | w_ref, | ||
int const * | index_ref, | ||
const int | max_points, | ||
const int | min_points, | ||
const double | max_radius, | ||
std::shared_ptr< BasisExtents > | extents | ||
) |
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pure virtual |
Implemented in psi::OctreeGridBlocker, and psi::NaiveGridBlocker.
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