coulmat.h File Reference

utilities for handling with Coulomb matrix More...

#include "ri.h"

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Functions
atpair_R_mat_t	FT_Vq (const atpair_k_cplx_mat_t &coulmat, vector< Vector3_Order< int >> Rlist, bool return_ordered_atom_pair)
	perform Fourier transform of q/k-space Coulomb matrix to R-space More...

Detailed Description

utilities for handling with Coulomb matrix

Function Documentation

FT_Vq()

atpair_R_mat_t FT_Vq	(	const atpair_k_cplx_mat_t &	coulmat,
		vector< Vector3_Order< int >>	Rlist,
		bool	return_ordered_atom_pair
	)

perform Fourier transform of q/k-space Coulomb matrix to R-space

Parameters

coulmat	q/k-space Coulomb matrix by atom-pair index
Rlist	vectors of R where the R-space Coulomb matrix should be computed
return_ordered_atom_pair	ensure that the returned type will always have keys of ordered atom pairs, i.e. there always exists map[I][J] and map[J][I] for I not equal to J

Returns

atpair_R_mat_t