chi0.h File Reference

Utlities to compute the independent response function. More...

#include <vector>
#include <set>
#include "meanfield.h"
#include "timefreq.h"
#include "atoms.h"
#include "ri.h"
#include "vector3_order.h"

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Classes
class	Chi0
	Object to handle calculation of independent repsonse function ( \(\chi_0\)) More...

Functions
map< size_t, matrix >	compute_chi0_munu_tau_LRI_saveN_noreshape (const map< size_t, atom_mapping< matrix >::pair_t_old > &gf_occ_ab_t, const map< size_t, atom_mapping< matrix >::pair_t_old > &gf_unocc_ab_t, const atpair_R_mat_t &LRI_Cs, const vector< Vector3_Order< int >> &Rlist, const Vector3_Order< int > &R_period, const vector< int > iRs, atom_t mu, atom_t nu)
	Compute the real-space independent reponse function in space-time method on a particular time. More...

Detailed Description

Utlities to compute the independent response function.

Function Documentation

compute_chi0_munu_tau_LRI_saveN_noreshape()

map<size_t, matrix> compute_chi0_munu_tau_LRI_saveN_noreshape	(	const map< size_t, atom_mapping< matrix >::pair_t_old > &	gf_occ_ab_t,
		const map< size_t, atom_mapping< matrix >::pair_t_old > &	gf_unocc_ab_t,
		const atpair_R_mat_t &	LRI_Cs,
		const vector< Vector3_Order< int >> &	Rlist,
		const Vector3_Order< int > &	R_period,
		const vector< int >	iRs,
		atom_t	Mu,
		atom_t	Nu
	)

Compute the real-space independent reponse function in space-time method on a particular time.

Parameters

[in]	gf_occ_ab_t	occupied Green's function at time tau in a particular spin alpha-beta channel
[in]	gf_unocc_ab_t	same as above, but for unoccupied Green's function
[in]	LRI_Cs	LRI coefficients
[in]	Rlist	the integer list of unit cell coordinates
[in]	R_period	the periodicity of super cell
[in]	iRs	indices of R to compute
[in]	mu,nu	indices of atoms with ABF

Return values

mapping

from unit cell index to matrix

Warning

ZMY: Since Green's function are currently stored in a real matrix, the complex conjugate in the equations are in fact not taken. But the result seems okay for the test cases, compared to FHI-aims. Definitely should be resolved in the future.