qpms_ewald3_constants_t Struct Reference

Object holding the Ewald sum constant factors. More...

#include <ewald.h>

Collaboration diagram for qpms_ewald3_constants_t:

Data Fields
qpms_l_t	lMax
qpms_y_t	nelem_sc
qpms_l_t *	s1_jMaxes
	The values of maximum j's in the long-range part summation, [(l-|m|/2)].
complex double **	s1_constfacs
	The constant factors for the long range part of a 2D Ewald sum.
complex double *	s1_constfacs_base
	Internal pointer holding memory for the 2D Ewald sum constant factors.
complex double **	S1_constfacs
	The constant factors for the long range part of a 1D Ewald sum along the z axis. More...
complex double *	S1_constfacs_base
complex double **	s1_constfacs_1Dz
	The constant factors for the long range part of a 1D Ewald sum along the z axis. More...
complex double *	s1_constfacs_1Dz_base
	Internal pointer holding memory for the 1D Ewald sum constant factors.
double *	legendre0
double *	legendre_plus1
double *	legendre_minus1
gsl_sf_legendre_t	legendre_normconv
int	legendre_csphase

Detailed Description

Object holding the Ewald sum constant factors.

Used internally by qpms_translation_calculator_t. Initialised by qpms_ewald3_constants_init() and freed by qpms_ewald3_constants_free().

Field Documentation

S1_constfacs

complex double** qpms_ewald3_constants_t::S1_constfacs

The constant factors for the long range part of a 1D Ewald sum along the z axis.

If the summation points lie along a different direction, use the formula for 2D sum with additional factor of \( \sqrt{pi} \kappa \gamma(\abs{\vect{k}+\vect{K}}/\kappa) \). =============== NEW GENERATION GENERAL 2D-IN-3D, including z != 0 ========================= The constant factors for the long range part of a 2D Ewald sum.

s1_constfacs_1Dz

complex double** qpms_ewald3_constants_t::s1_constfacs_1Dz

The constant factors for the long range part of a 1D Ewald sum along the z axis.

If the summation points lie along a different direction, use the formula for 2D sum with additional factor of \( \sqrt{pi} \kappa \gamma(\abs{\vect{k}+\vect{K}}/\kappa) \).

S1_constfacs_base

complex double* qpms_ewald3_constants_t::S1_constfacs_base

Internal pointer holding memory for the 2D Ewald sum constant factors.

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The documentation for this struct was generated from the following file:

• qpms/ewald.h