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Former-commit-id: 9584e40968c45c3acc25e90b51d28a1bb28b8f0c
This commit is contained in:
Marek Nečada 2018-11-14 18:36:15 +02:00
parent c3a89b24ad
commit c00855a1e6
3 changed files with 17 additions and 3 deletions
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4
qpms/ewald.c
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@ -245,7 +245,7 @@ int ewald32_sigma_long_points_and_shift (
const qpms_ewald32_constants_t *c, const qpms_ewald32_constants_t *c,
const double eta, const double k, const double unitcell_area, const double eta, const double k, const double unitcell_area,
const size_t npoints, const point2d *Kpoints, const size_t npoints, const point2d *Kpoints,
const point2d beta, // not needed const point2d beta,
const point2d particle_shift // target - src const point2d particle_shift // target - src
) )
{ {
@ -269,7 +269,7 @@ int ewald32_sigma_long_points_and_shift (
// CHOOSE POINT BEGIN // CHOOSE POINT BEGIN
for (size_t i = 0; i < npoints; ++i) { // BEGIN POINT LOOP for (size_t i = 0; i < npoints; ++i) { // BEGIN POINT LOOP
// Only these following two lines differ from ewald32_sigma_long_points_and_shift()!!! // Only these following two lines differ from ewald32_sigma_long_points_and_shift()!!! WTFCOMMENT?!
const point2d K_pq = Kpoints[i]; const point2d K_pq = Kpoints[i];
const point2d beta_pq = {K_pq.x + beta.x, K_pq.y + beta.y}; const point2d beta_pq = {K_pq.x + beta.x, K_pq.y + beta.y};
const double rbeta_pq = cart2norm(beta_pq); const double rbeta_pq = cart2norm(beta_pq);

13
qpms/ewald.h
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@ -11,6 +11,8 @@
* according to: * according to:
* [1] C.M. Linton, I. Thompson * [1] C.M. Linton, I. Thompson
* Journal of Computational Physics 228 (2009) 1815–1829 * Journal of Computational Physics 228 (2009) 1815–1829
* [2] C.M.Linton
* SIAM Review Vol 52, No. 4, pp. 630–674
*/ */
/* /*
@ -90,8 +92,17 @@ int ewald32_sr_integral(double r, double k, double n, double eta, double *result
#include "lattices.h" #include "lattices.h"
// General functions acc. to [2], sec. 4.6 – currently valid for 2D and 1D lattices in 3D space
int ewald32_sigma0(complex double *result, double *err, int ewald3_sigma0(complex double *result, double *err,
const qpms_ewald32_constants_t *c,
double eta, double k
);
/// !!!!!!!!!!!!!!! ZDE JSEM SKONČIL !!!!!!!!!!!!!!!!!!!!!!.
int ewald32_sigma0(complex double *result, double *err, // actually, this should be only alias for ewald3_sigma0
const qpms_ewald32_constants_t *c, const qpms_ewald32_constants_t *c,
double eta, double k double eta, double k
); );

3
qpms/lattices.h
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@ -99,6 +99,9 @@ static inline PGenSphReturnData PGenSph_next(PGenSph *g) {
return g->c->next(g); return g->c->next(g);
} }
static inline bool PGenSph_notDone(PGenSphReturnData data) {
return data.flags & PGEN_NOTDONE ? true : false;
}
/* /*
* Some basic lattice generators implementing the abstract interface above (implemented in latticegens.c). * Some basic lattice generators implementing the abstract interface above (implemented in latticegens.c).