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Ewald sum prototypes 

Former-commit-id: 967f344c65508e86373034e2a09932b5e1218d51
This commit is contained in:
Marek Nečada 2018-08-27 07:50:00 +03:00
parent cd937e73eb
commit ee0086ccf5
1 changed files with 54 additions and 0 deletions
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54
qpms/ewald.h
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@ -49,4 +49,58 @@ int cx_gamma_inc_series_e(double a, complex z, qpms_csf_result * result);
// if x is (almost) real, it just uses gsl_sf_gamma_inc_e // if x is (almost) real, it just uses gsl_sf_gamma_inc_e
int complex_gamma_inc_e(double a, complex double x, qpms_csf_result *result); int complex_gamma_inc_e(double a, complex double x, qpms_csf_result *result);
#include "lattices.h"
// TODO make "compressed versions" where the (m+n)-odd terms (which are zero)
// are not included.
int ewald32_sigma_long_shiftedpoints (
complex double *target_sigmalr_y, // must be c->nelem long
const qpms_ewald32_constants_t *c,
double eta, double k, double unitcell_area,
size_t npoints, const point2d *Kpoints_plus_beta,
point2d particle_shift
);
int ewald32_sigma_long_points_and_shift (
complex double *target_sigmalr_y, // must be c->nelem long
const qpms_ewald32_constants_t *c,
double eta, double k, double unitcell_area,
size_t npoints, const point2d *Kpoints,
point2d beta,
point2d particle_shift
);
int ewald32_sigma_long_shiftedpoints_rordered(
complex double *target_sigmalr_y, // must be c->nelem long
const qpms_ewald32_constants_t *c,
double eta, double k, double unitcell_area,
const points2d_rordered_t *Kpoints_plus_beta_rordered,
point2d particle_shift
);
int ewald32_sigma_short_shiftedpoints(
complex double *target_sigmasr_y, // must be c->nelem long
const qpms_ewald32_constants_t *c, // N.B. not too useful here
double eta, double k,
size_t npoints, const point2d *Rpoints_plus_particle_shift,
point2d particle_shift // used only in the very end to multiply it by the phase
);
int ewald32_sigma_short_points_and_shift(
complex double *target_sigmasr_y, // must be c->nelem long
const qpms_ewald32_constants_t *c, // N.B. not too useful here
double eta, double k,
size_t npoints, const point2d *Rpoints,
point2d particle_shift
);
int ewald32_sigma_short_points_rordered(
complex double *target_sigmasr_y, // must be c->nelem long
const qpms_ewald32_constants_t *c, // N.B. not too useful here
double eta, double k,
const points2d_rordered_t *Rpoints_plus_particle_shift_rordered,
point2d particle_shift // used only in the very end to multiply it by the phase
);
;
#endif //EWALD_H #endif //EWALD_H