pbc.h File Reference

Utilities to deal with periodic boundary conditions. More...

#include <array>
#include <map>
#include <vector>
#include "vector3_order.h"
#include "matrix3.h"

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Functions
std::vector< Vector3_Order< int > >	construct_R_grid (const Vector3_Order< int > &period)
int	get_R_index (const std::vector< Vector3_Order< int >> &Rlist, const Vector3_Order< int > &R)
	Get the index of R in an Rlist. If R is not found in the list, return a negative number.
bool	is_gamma_point (const Vector3_Order< double > &kpt)
bool	is_gamma_point (const Vector3_Order< int > &kpt)

Variables
int	kv_nmp [3]
Matrix3	latvec
	lattice vectors as a 3D-matrix, each row as a lattice vector
std::array< std::array< double, 3 >, 3 >	lat_array
	same as latvec, but a nested array for LibRI call
Matrix3	G
	reciprocal lattice vectors as a 3D-matrix, each row as a reciprocal vector
std::vector< Vector3_Order< double > >	klist
std::vector< Vector3_Order< double > >	klist_ibz
std::vector< Vector3_Order< double > >	kfrac_list
std::vector< int >	irk_point_id_mapping
map< Vector3_Order< double >, vector< Vector3_Order< double > > >	map_irk_ks
Vector3< double > *	kvec_c

Detailed Description

Utilities to deal with periodic boundary conditions.