ri.h File Reference

Utilies related to resolution of identity. More...

#include <cstring>
#include <map>
#include <memory>
#include <utility>
#include "vector3_order.h"
#include "atoms.h"
#include "complexmatrix.h"
#include "libri_stub.h"
#include "libri_utils.h"

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Classes
struct	Cs_LRI

Typedefs
typedef atom_mapping< map< Vector3_Order< int >, std::shared_ptr< matrix > > >::pair_t_old	atpair_R_mat_t
	type alias of atom-pair mapping to real matrix indexed by unit-cell vector
typedef atom_mapping< map< Vector3_Order< int >, std::shared_ptr< ComplexMatrix > > >::pair_t_old	atpair_R_cplx_mat_t
	type alias of atom-pair mapping to complex matrix indexed by unit-cell vector
typedef atom_mapping< map< Vector3_Order< double >, std::shared_ptr< ComplexMatrix > > >::pair_t_old	atpair_k_cplx_mat_t
	type alias of atom-pair mapping to complex matrix indexed by reciprocal vector

Functions
void	allreduce_2D_coulomb_to_atompair (map< Vector3_Order< double >, ComplexMatrix > &Vq_loc, atpair_k_cplx_mat_t &coulomb_mat, double threshold)
void	allreduce_atp_coulomb (atpair_k_cplx_mat_t &coulomb_mat)
int	atom_iw_loc2glo (const int &atom_index, const int &iw_lcoal)
int	atom_mu_loc2glo (const int &atom_index, const int &mu_lcoal)
int	atom_mu_glo2loc (const int &glo_index, int &mu_index)
void	init_N_all_mu ()
void	allreduce_atp_aux ()
atpair_R_cplx_mat_t	inverse_FT_atpair_cplx_mat (atpair_k_cplx_mat_t kmat, vector< Vector3_Order< int >> Rlist)
	inverse Fouriter transform of atom-pair mapping to complex matrix
vector< int >	get_part_range ()
matrix	reshape_Cs (size_t n1, size_t n2, size_t n3, const shared_ptr< matrix > &Csmat)
	Reshape Cs matrix from (n1*n2,n3) to (n2,n1*n3)
matrix	reshape_mat (size_t n1, size_t n2, size_t n3, const matrix &Csmat)
	Reshape Cs matrix from (n1,n2*n3) to (n2,n1*n3)
matrix	reshape_mat_21 (const size_t n1, const size_t n2, const size_t n3, const matrix &Csmat)
	Reshape Cs matrix from n1,n2*n3) to (n1*n2,n3)

Variables
int	n_irk_points
int	natom
int	ncell
std::vector< Vector3_Order< double > >	irk_points
map< Vector3_Order< double >, double >	irk_weight
map< atom_t, size_t >	atom_nw
map< atom_t, size_t >	atom_mu
map< atom_t, size_t >	atom_nw_loc
map< atom_t, size_t >	atom_mu_loc
vector< size_t >	atom_mu_part_range
int	N_all_mu
vector< atpair_t >	tot_atpair
vector< atpair_t >	tot_atpair_ordered
vector< atpair_t >	local_atpair
Cs_LRI	Cs_data
atpair_k_cplx_mat_t	Vq
	Coulomb matrix in ABF, represented in the reciprocal space.
atpair_k_cplx_mat_t	Vq_cut
	Truncated Coulomb matrix in ABF, represented in the reciprocal space.
map< Vector3_Order< double >, ComplexMatrix >	Vq_block_loc
map< Vector3_Order< double >, ComplexMatrix >	Vq_cut_block_loc

Detailed Description

Utilies related to resolution of identity.