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Forgotten header file commit. 

Former-commit-id: 68c61076080110267e3ee7cd5cfaab68313ccf3f
This commit is contained in:
Marek Nečada 2018-11-21 19:42:17 +00:00
parent c7c9dc52b0
commit de316bdfb1
1 changed files with 7 additions and 4 deletions
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11
qpms/ewald.h
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@ -1,10 +1,13 @@
#ifndef EWALD_H #ifndef EWALD_H
#define EWALD_H #define EWALD_H
#include <gsl/gsl_sf_result.h> #include <gsl/gsl_sf_result.h>
#include <stdlib.h>
#include <gsl/gsl_sf_legendre.h>
#include <gsl/gsl_errno.h> #include <gsl/gsl_errno.h>
#include <math.h> // for inlined lilgamma #include <math.h> // for inlined lilgamma
#include <complex.h> #include <complex.h>
#include "qpms_types.h" #include "qpms_types.h"
#include "lattices.h"
/* /*
* Implementation of two-dimensional lattice sum in three dimensions * Implementation of two-dimensional lattice sum in three dimensions
@ -43,10 +46,10 @@ typedef struct {
double *legendre0; /* now with GSL_SF_LEGENDRE_NONE normalisation, because this is what is double *legendre0; /* now with GSL_SF_LEGENDRE_NONE normalisation, because this is what is
* what the multipliers from translations.c count with. * what the multipliers from translations.c count with.
*/ */
gsl_sf_legendre_t legendre_normconv;
double *legendre_plus1; // needed? TODO; in any case, nonzero only for m=0 double *legendre_plus1; // needed? TODO; in any case, nonzero only for m=0
double *legendre_minus1; // needed? TODO; in any case, nonzero only for m=0 double *legendre_minus1; // needed? TODO; in any case, nonzero only for m=0
int legendre0_csphase; /* 1 or -1; csphase of the Legendre polynomials saved in legendre0. gsl_sf_legendre_t legendre_normconv;
int legendre_csphase; /* 1 or -1; csphase of the Legendre polynomials saved in legendre0 etc.
This is because I dont't actually consider this fixed in This is because I dont't actually consider this fixed in
translations.c */ translations.c */
@ -104,7 +107,7 @@ int ewald3_sigma_short(
double *target_sigmasr_y_err, // must be c->nelem_sc long or NULL double *target_sigmasr_y_err, // must be c->nelem_sc long or NULL
const qpms_ewald32_constants_t *c, const qpms_ewald32_constants_t *c,
const double eta, const double k, const double eta, const double k,
const LatticeDimesionality latdim, // apart from asserts and possible optimisations ignored, as the SR formula stays the same const LatticeDimensionality latdim, // apart from asserts and possible optimisations ignored, as the SR formula stays the same
PGenSph *pgen_R, const bool pgen_generates_shifted_points PGenSph *pgen_R, const bool pgen_generates_shifted_points
/* If false, the behaviour corresponds to the old ewald32_sigma_short_points_and_shift, /* If false, the behaviour corresponds to the old ewald32_sigma_short_points_and_shift,
* so the function assumes that the generated points correspond to the unshifted Bravais lattice, * so the function assumes that the generated points correspond to the unshifted Bravais lattice,
@ -122,7 +125,7 @@ int ewald3_sigma_long( // calls ewald3_21_sigma_long or ewald3_3_sigma_long, dep
const qpms_ewald32_constants_t *c, const qpms_ewald32_constants_t *c,
const double eta, const double k, const double eta, const double k,
const double unitcell_volume /* with the corresponding lattice dimensionality */, const double unitcell_volume /* with the corresponding lattice dimensionality */,
const LatticeDimesionality latdim, const LatticeDimensionality latdim,
PGenSph *pgen_K, const bool pgen_generates_shifted_points PGenSph *pgen_K, const bool pgen_generates_shifted_points
/* If false, the behaviour corresponds to the old ewald32_sigma_long_points_and_shift, /* If false, the behaviour corresponds to the old ewald32_sigma_long_points_and_shift,
* so the function assumes that the generated points correspond to the unshifted reciprocal Bravais lattice, * so the function assumes that the generated points correspond to the unshifted reciprocal Bravais lattice,