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< CasidaShell > | wrk |
Work grids. | |
std::vector< angshell_t > | grids |
Angular grids. | |
const BasisSet * | basp |
Basis set. | |
bool | verbose |
Verbose operation? | |
bool | use_lobatto |
Use Lobatto quadrature? | |
Perform integral over molecular grid.