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ewald translations legacy code removal 

Former-commit-id: da74041f5105d6b3a3f9fe3ddaa7306e973bd440
This commit is contained in:
Marek Nečada 2019-08-19 10:55:45 +03:00
parent a5604bf0bc
commit a20a5ac067
4 changed files with 1 additions and 673 deletions
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2
qpms/ewald.c
View File

@ -254,7 +254,7 @@ int ewald3_21_xy_sigma_long (
const double rbeta_pq = beta_pq_sph.r; const double rbeta_pq = beta_pq_sph.r;
const double arg_pq = beta_pq_sph.phi; const double arg_pq = beta_pq_sph.phi;
const double beta_pq_theta = beta_pq_sph.theta; //const double beta_pq_theta = beta_pq_sph.theta; //unused
// CHOOSE POINT END // CHOOSE POINT END

95
qpms/ewald.h
View File

@ -128,10 +128,6 @@ static inline complex double clilgamma(complex double z) {
return a1 * a2; return a1 * a2;
} }
/// Incomplete Gamma function as series. /// Incomplete Gamma function as series.
/** DLMF 8.7.3 (latter expression) for complex second argument */ /** DLMF 8.7.3 (latter expression) for complex second argument */
int cx_gamma_inc_series_e(double a, complex z, qpms_csf_result * result); int cx_gamma_inc_series_e(double a, complex z, qpms_csf_result * result);
@ -197,95 +193,4 @@ int ewald3_sigma_long( // calls ewald3_21_sigma_long or ewald3_3_sigma_long, dep
const cart3_t particle_shift const cart3_t particle_shift
); );
#ifdef EWALD_LEGACY // moved to ewald_legacy.c, not even everything implemented
int ewald32_sigma0(complex double *result, double *err, // actually, this should be only alias for ewald3_sigma0
const qpms_ewald3_constants_t *c,
double eta, double k
);
// 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_sc long
double *target_sigmalr_y_err, // must be c->nelem_sc long or NULL
const qpms_ewald3_constants_t *c,
double eta, double k, double unitcell_area,
size_t npoints, const point2d *Kpoints_plus_beta,
point2d beta,
point2d particle_shift
);
int ewald32_sigma_long_points_and_shift (
complex double *target_sigmalr_y, // must be c->nelem_sc long
double *target_sigmalr_y_err, // must be c->nelem_sc long or NULL
const qpms_ewald3_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(//NI
complex double *target_sigmalr_y, // must be c->nelem_sc long
double *target_sigmalr_y_err, // must be c->nelem_sc long or NULL
const qpms_ewald3_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_sc long
double *target_sigmasr_y_err, // must be c->nelem_sc long or NULL
const qpms_ewald3_constants_t *c, // N.B. not too useful here
double eta, double k,
size_t npoints, const point2d *Rpoints_plus_particle_shift,
point2d beta,
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_sc long
double *target_sigmasr_y_err, // must be c->nelem_sc long or NULL
const qpms_ewald3_constants_t *c, // N.B. not too useful here
double eta, double k,
size_t npoints, const point2d *Rpoints,
point2d beta,
point2d particle_shift
);
int ewald32_sigma_short_points_rordered(//NI
complex double *target_sigmasr_y, // must be c->nelem_sc long
double *target_sigmasr_y_err, // must be c->nelem_sc long or NULL
const qpms_ewald3_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
);
// 1D sums aligned along z-axis
int ewald31z_sigma_long_points_and_shift (
complex double *target_sigmalr_y, // must be c->nelem_sc long
double *target_sigmalr_y_err, // must be c->nelem_sc long or NULL
const qpms_ewald3_constants_t *c,
double eta, double k, double unitcell_area,
size_t npoints, const double *Kpoints,
double beta,
double particle_shift
);
int ewald31z_sigma_short_points_and_shift(
complex double *target_sigmasr_y, // must be c->nelem_sc long
double *target_sigmasr_y_err, // must be c->nelem_sc long or NULL
const qpms_ewald3_constants_t *c, // N.B. not too useful here
double eta, double k,
size_t npoints, const double *Rpoints,
double beta,
double particle_shift
);
int ewald31z_sigma0(complex double *result, double *err,
const qpms_ewald3_constants_t *c,
double eta, double k
); // exactly the same as ewald32_sigma0
#endif // EWALD_LEGACY
#endif //EWALD_H #endif //EWALD_H

434
qpms/ewald_legacy.c
View File

@ -1,434 +0,0 @@
#include "ewald.h"
#include <stdlib.h>
#include "indexing.h"
#include "kahansum.h"
#include <assert.h>
#include <string.h>
#include <complex.h>
#include "tiny_inlines.h"
#include <gsl/gsl_integration.h>
#include <gsl/gsl_errno.h>
#include <gsl/gsl_sf_legendre.h>
#include <gsl/gsl_sf_expint.h>
// parameters for the quadrature of integral in (4.6)
#ifndef INTEGRATION_WORKSPACE_LIMIT
#define INTEGRATION_WORKSPACE_LIMIT 30000
#endif
#ifndef INTEGRATION_EPSABS
#define INTEGRATION_EPSABS 1e-13
#endif
#ifndef INTEGRATION_EPSREL
#define INTEGRATION_EPSREL 1e-13
#endif
#ifndef M_SQRTPI
#define M_SQRTPI 1.7724538509055160272981674833411452
#endif
// sloppy implementation of factorial
static inline double factorial(const int n) {
assert(n >= 0);
if (n < 0)
return 0; // should not happen in the functions below. (Therefore the assert above)
else if (n <= 20) {
double fac = 1;
for (int i = 1; i <= n; ++i)
fac *= i;
return fac;
}
else
return tgamma(n + 1); // hope it's precise and that overflow does not happen
}
static inline complex double csq(complex double x) { return x * x; }
static inline double sq(double x) { return x * x; }
typedef enum {
EWALD32_CONSTANTS_ORIG, // As in [1, (4,5)], NOT USED right now.
EWALD32_CONSTANTS_AGNOSTIC /* Not depending on the spherical harmonic sign/normalisation
* convention – the $e^{im\alpha_pq}$ term in [1,(4.5)] being
* replaced by the respective $Y_n^m(\pi/2,\alpha)$
* spherical harmonic. See notes/ewald.lyx.
*/
} ewald3_constants_option;
static const ewald3_constants_option type = EWALD32_CONSTANTS_AGNOSTIC;
int ewald32_sigma0(complex double *result, double *err,
const qpms_ewald3_constants_t *c,
const double eta, const double k)
{
return ewald3_sigma0(result, err, c, eta, k);
}
int ewald32_sigma_long_shiftedpoints (
complex double *target, // must be c->nelem_sc long
double *err,
const qpms_ewald3_constants_t *c,
const double eta, const double k, const double unitcell_area,
const size_t npoints, const point2d *Kpoints_plus_beta,
const point2d beta, // not needed
const point2d particle_shift // target - src
)
{
const qpms_y_t nelem_sc = c->nelem_sc;
const qpms_l_t lMax = c->lMax;
// Manual init of the ewald summation targets
complex double *target_c = calloc(nelem_sc, sizeof(complex double));
memset(target, 0, nelem_sc * sizeof(complex double));
double *err_c = NULL;
if (err) {
err_c = calloc(nelem_sc, sizeof(double));
memset(err, 0, nelem_sc * sizeof(double));
}
const double commonfac = 1/(k*k*unitcell_area); // used in the very end (CFC)
assert(commonfac > 0);
// space for Gamma_pq[j]'s
qpms_csf_result Gamma_pq[lMax/2+1];
// CHOOSE POINT BEGIN
for (size_t i = 0; i < npoints; ++i) { // BEGIN POINT LOOP
const point2d beta_pq = Kpoints_plus_beta[i];
const point2d K_pq = {beta_pq.x - beta.x, beta_pq.y - beta.y};
const double rbeta_pq = cart2norm(beta_pq);
// CHOOSE POINT END
const complex double phasefac = cexp(I*cart2_dot(K_pq,particle_shift)); // POINT-DEPENDENT (PFC) // !!!CHECKSIGN!!!
const double arg_pq = atan2(beta_pq.y, beta_pq.x); // POINT-DEPENDENT
// R-DEPENDENT BEGIN
const complex double gamma_pq = lilgamma(rbeta_pq/k);
const complex double z = csq(gamma_pq*k/(2*eta)); // Když o tom tak přemýšlím, tak tohle je vlastně vždy reálné
for(qpms_l_t j = 0; j <= lMax/2; ++j) {
int retval = complex_gamma_inc_e(0.5-j, z, Gamma_pq+j);
// we take the other branch, cf. [Linton, p. 642 in the middle]: FIXME instead use the C11 CMPLX macros and fill in -O*I part to z in the line above
if(creal(z) < 0)
Gamma_pq[j].val = conj(Gamma_pq[j].val); //FIXME as noted above
if(!(retval==0 ||retval==GSL_EUNDRFLW)) abort();
}
// R-DEPENDENT END
// TODO optimisations: all the j-dependent powers can be done for each j only once, stored in array
// and just fetched for each n, m pair
for(qpms_l_t n = 0; n <= lMax; ++n)
for(qpms_m_t m = -n; m <= n; ++m) {
if((m+n) % 2 != 0) // odd coefficients are zero.
continue;
const qpms_y_t y = qpms_mn2y_sc(m, n);
const complex double e_imalpha_pq = cexp(I*m*arg_pq);
complex double jsum, jsum_c; ckahaninit(&jsum, &jsum_c);
double jsum_err, jsum_err_c; kahaninit(&jsum_err, &jsum_err_c); // TODO do I really need to kahan sum errors?
assert((n-abs(m))/2 == c->s1_jMaxes[y]);
for(qpms_l_t j = 0; j <= c->s1_jMaxes[y]/*(n-abs(m))/2*/; ++j) { // FIXME </<= ?
complex double summand = pow(rbeta_pq/k, n-2*j)
* e_imalpha_pq * c->legendre0[gsl_sf_legendre_array_index(n,abs(m))] * min1pow_m_neg(m) // This line can actually go outside j-loop
* cpow(gamma_pq, 2*j-1) // * Gamma_pq[j] bellow (GGG) after error computation
* c->s1_constfacs[y][j];
if(err) {
// FIXME include also other errors than Gamma_pq's relative error
kahanadd(&jsum_err, &jsum_err_c, Gamma_pq[j].err * cabs(summand));
}
summand *= Gamma_pq[j].val; // GGG
ckahanadd(&jsum, &jsum_c, summand);
}
jsum *= phasefac; // PFC
ckahanadd(target + y, target_c + y, jsum);
if(err) kahanadd(err + y, err_c + y, jsum_err);
}
} // END POINT LOOP
free(err_c);
free(target_c);
for(qpms_y_t y = 0; y < nelem_sc; ++y) // CFC common factor from above
target[y] *= commonfac;
if(err)
for(qpms_y_t y = 0; y < nelem_sc; ++y)
err[y] *= commonfac;
return 0;
}
int ewald32_sigma_long_points_and_shift (
complex double *target, // must be c->nelem_sc long
double *err,
const qpms_ewald3_constants_t *c,
const double eta, const double k, const double unitcell_area,
const size_t npoints, const point2d *Kpoints,
const point2d beta,
const point2d particle_shift // target - src
)
{
const qpms_y_t nelem_sc = c->nelem_sc;
const qpms_l_t lMax = c->lMax;
// Manual init of the ewald summation targets
complex double *target_c = calloc(nelem_sc, sizeof(complex double));
memset(target, 0, nelem_sc * sizeof(complex double));
double *err_c = NULL;
if (err) {
err_c = calloc(nelem_sc, sizeof(double));
memset(err, 0, nelem_sc * sizeof(double));
}
const double commonfac = 1/(k*k*unitcell_area); // used in the very end (CFC)
assert(commonfac > 0);
// space for Gamma_pq[j]'s
qpms_csf_result Gamma_pq[lMax/2+1];
// CHOOSE POINT BEGIN
for (size_t i = 0; i < npoints; ++i) { // BEGIN POINT LOOP
// Only these following two lines differ from ewald32_sigma_long_points_and_shift()!!! WTFCOMMENT?!
const point2d K_pq = Kpoints[i];
const point2d beta_pq = {K_pq.x + beta.x, K_pq.y + beta.y};
const double rbeta_pq = cart2norm(beta_pq);
// CHOOSE POINT END
const complex double phasefac = cexp(I*cart2_dot(K_pq,particle_shift)); // POINT-DEPENDENT (PFC) // !!!CHECKSIGN!!!
const double arg_pq = atan2(beta_pq.y, beta_pq.x); // POINT-DEPENDENT
// R-DEPENDENT BEGIN
const complex double gamma_pq = lilgamma(rbeta_pq/k);
const complex double z = csq(gamma_pq*k/(2*eta)); // Když o tom tak přemýšlím, tak tohle je vlastně vždy reálné
for(qpms_l_t j = 0; j <= lMax/2; ++j) {
int retval = complex_gamma_inc_e(0.5-j, z, Gamma_pq+j);
// we take the other branch, cf. [Linton, p. 642 in the middle]: FIXME instead use the C11 CMPLX macros and fill in -O*I part to z in the line above
if(creal(z) < 0)
Gamma_pq[j].val = conj(Gamma_pq[j].val); //FIXME as noted above
if(!(retval==0 ||retval==GSL_EUNDRFLW)) abort();
}
// R-DEPENDENT END
// TODO optimisations: all the j-dependent powers can be done for each j only once, stored in array
// and just fetched for each n, m pair
for(qpms_l_t n = 0; n <= lMax; ++n)
for(qpms_m_t m = -n; m <= n; ++m) {
if((m+n) % 2 != 0) // odd coefficients are zero.
continue;
const qpms_y_t y = qpms_mn2y_sc(m, n);
const complex double e_imalpha_pq = cexp(I*m*arg_pq);
complex double jsum, jsum_c; ckahaninit(&jsum, &jsum_c);
double jsum_err, jsum_err_c; kahaninit(&jsum_err, &jsum_err_c); // TODO do I really need to kahan sum errors?
assert((n-abs(m))/2 == c->s1_jMaxes[y]);
for(qpms_l_t j = 0; j <= c->s1_jMaxes[y]/*(n-abs(m))/2*/; ++j) { // FIXME </<= ?
complex double summand = pow(rbeta_pq/k, n-2*j)
* e_imalpha_pq * c->legendre0[gsl_sf_legendre_array_index(n,abs(m))] * min1pow_m_neg(m) // This line can actually go outside j-loop
* cpow(gamma_pq, 2*j-1) // * Gamma_pq[j] bellow (GGG) after error computation
* c->s1_constfacs[y][j];
if(err) {
// FIXME include also other errors than Gamma_pq's relative error
kahanadd(&jsum_err, &jsum_err_c, Gamma_pq[j].err * cabs(summand));
}
summand *= Gamma_pq[j].val; // GGG
ckahanadd(&jsum, &jsum_c, summand);
}
jsum *= phasefac; // PFC
ckahanadd(target + y, target_c + y, jsum);
if(err) kahanadd(err + y, err_c + y, jsum_err);
}
} // END POINT LOOP
free(err_c);
free(target_c);
for(qpms_y_t y = 0; y < nelem_sc; ++y) // CFC common factor from above
target[y] *= commonfac;
if(err)
for(qpms_y_t y = 0; y < nelem_sc; ++y)
err[y] *= commonfac;
return 0;
}
struct sigma2_integrand_params {
int n;
double k, R;
};
static double sigma2_integrand(double ksi, void *params) {
struct sigma2_integrand_params *p = (struct sigma2_integrand_params *) params;
return exp(-sq(p->R * ksi) + sq(p->k / ksi / 2)) * pow(ksi, 2*p->n);
}
static int ewald32_sr_integral(double r, double k, int n, double eta,
double *result, double *err, gsl_integration_workspace *workspace)
{
struct sigma2_integrand_params p;
const double R0 = r; // Maybe could be chosen otherwise, but fuck it for now.
p.n = n;
eta *= R0;
p.k = k * R0;
p.R = r / R0; // i.e. p.R = 1
gsl_function F;
F.function = sigma2_integrand;
F.params = &p;
int retval = gsl_integration_qagiu(&F, eta, INTEGRATION_EPSABS,
INTEGRATION_EPSREL, INTEGRATION_WORKSPACE_LIMIT,
workspace, result, err);
double normfac = pow(R0, -2*p.n - 1);
*result *= normfac;
*err *= normfac;
return retval;
}
int ewald32_sigma_short_shiftedpoints(
complex double *target, // must be c->nelem_sc long
double *err,
const qpms_ewald3_constants_t *c, // N.B. not too useful here
const double eta, const double k,
const size_t npoints, const point2d *Rpoints_plus_particle_shift,
const point2d beta,
const point2d particle_shift // used only in the very end to multiply it by the phase
)
{
const qpms_y_t nelem_sc = c->nelem_sc;
const qpms_l_t lMax = c->lMax;
gsl_integration_workspace *workspace =
gsl_integration_workspace_alloc(INTEGRATION_WORKSPACE_LIMIT);
// Manual init of the ewald summation targets
complex double * const target_c = calloc(nelem_sc, sizeof(complex double));
memset(target, 0, nelem_sc * sizeof(complex double));
double *err_c = NULL;
if (err) {
err_c = calloc(nelem_sc, sizeof(double));
memset(err, 0, nelem_sc * sizeof(double));
}
// CHOOSE POINT BEGIN
for (size_t i = 0; i < npoints; ++i) { // BEGIN POINT LOOP
const point2d Rpq_shifted = Rpoints_plus_particle_shift[i];
const double r_pq_shifted = cart2norm(Rpq_shifted);
// CHOOSE POINT END
const double Rpq_shifted_arg = atan2(Rpq_shifted.y, Rpq_shifted.x); // POINT-DEPENDENT
const complex double e_beta_Rpq = cexp(I*cart2_dot(beta, Rpq_shifted)); // POINT-DEPENDENT
for(qpms_l_t n = 0; n <= lMax; ++n) {
const double complex prefacn = - I * pow(2./k, n+1) * M_2_SQRTPI / 2; // TODO put outside the R-loop and multiply in the end
const double R_pq_pown = pow(r_pq_shifted, n);
// TODO the integral here
double intres, interr;
int retval = ewald32_sr_integral(r_pq_shifted, k, n, eta,
&intres, &interr, workspace);
if (retval) abort();
for (qpms_m_t m = -n; m <= n; ++m){
if((m+n) % 2 != 0) // odd coefficients are zero.
continue; // nothing needed, already done by memset
const complex double e_imf = cexp(I*m*Rpq_shifted_arg);
const double leg = c->legendre0[gsl_sf_legendre_array_index(n, abs(m))];
const qpms_y_t y = qpms_mn2y_sc(m,n);
if(err)
kahanadd(err + y, err_c + y, cabs(leg * (prefacn / I) * R_pq_pown
* interr)); // TODO include also other errors
ckahanadd(target + y, target_c + y,
prefacn * R_pq_pown * leg * intres * e_beta_Rpq * e_imf * min1pow_m_neg(m));
}
}
}
gsl_integration_workspace_free(workspace);
if(err) free(err_c);
free(target_c);
return 0;
}
int ewald32_sigma_short_points_and_shift(
complex double *target, // must be c->nelem_sc long
double *err,
const qpms_ewald3_constants_t *c, // N.B. not too useful here
const double eta, const double k,
const size_t npoints, const point2d *Rpoints,
const point2d beta,
const point2d particle_shift // used only in the very end to multiply it by the phase
)
{
const qpms_y_t nelem_sc = c->nelem_sc;
const qpms_l_t lMax = c->lMax;
gsl_integration_workspace *workspace =
gsl_integration_workspace_alloc(INTEGRATION_WORKSPACE_LIMIT);
// Manual init of the ewald summation targets
complex double * const target_c = calloc(nelem_sc, sizeof(complex double));
memset(target, 0, nelem_sc * sizeof(complex double));
double *err_c = NULL;
if (err) {
err_c = calloc(nelem_sc, sizeof(double));
memset(err, 0, nelem_sc * sizeof(double));
}
// CHOOSE POINT BEGIN
for (size_t i = 0; i < npoints; ++i) { // BEGIN POINT LOOP
//const point2d Rpq_shifted = Rpoints_plus_particle_shift[i];
const point2d Rpq_shifted = cart2_add(Rpoints[i], cart2_scale(-1,particle_shift)); // CHECKSIGN!!!!
const double r_pq_shifted = cart2norm(Rpq_shifted);
// CHOOSE POINT END
const double Rpq_shifted_arg = atan2(Rpq_shifted.y, Rpq_shifted.x); // POINT-DEPENDENT
const complex double e_beta_Rpq = cexp(I*cart2_dot(beta, Rpq_shifted)); // POINT-DEPENDENT
for(qpms_l_t n = 0; n <= lMax; ++n) {
const double complex prefacn = - I * pow(2./k, n+1) * M_2_SQRTPI / 2; // TODO put outside the R-loop and multiply in the end
const double R_pq_pown = pow(r_pq_shifted, n);
// TODO the integral here
double intres, interr;
int retval = ewald32_sr_integral(r_pq_shifted, k, n, eta,
&intres, &interr, workspace);
if (retval) abort();
for (qpms_m_t m = -n; m <= n; ++m){
if((m+n) % 2 != 0) // odd coefficients are zero.
continue; // nothing needed, already done by memset
const complex double e_imf = cexp(I*m*Rpq_shifted_arg);
const double leg = c->legendre0[gsl_sf_legendre_array_index(n, abs(m))];
const qpms_y_t y = qpms_mn2y_sc(m,n);
if(err)
kahanadd(err + y, err_c + y, cabs(leg * (prefacn / I) * R_pq_pown
* interr)); // TODO include also other errors
ckahanadd(target + y, target_c + y,
prefacn * R_pq_pown * leg * intres * e_beta_Rpq * e_imf * min1pow_m_neg(m));
}
}
}
gsl_integration_workspace_free(workspace);
if(err) free(err_c);
free(target_c);
return 0;
}
#if 0
int ewald32_sigma_long_shiftedpoints_rordered(
complex double *target_sigmalr_y, // must be c->nelem_sc long
const qpms_ewald3_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_points_rordered(
complex double *target_sigmasr_y, // must be c->nelem_sc long
const qpms_ewald3_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

143
qpms/translations.c
View File

@ -857,123 +857,6 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
#ifdef LATTICESUMS32 #ifdef LATTICESUMS32
#if 0 // Legacy code, to be removed
int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_trans_calculator *c,
complex double * const Adest, double * const Aerr,
complex double * const Bdest, double * const Berr,
const ptrdiff_t deststride, const ptrdiff_t srcstride,
/* qpms_bessel_t J*/ // assume QPMS_HANKEL_PLUS
const double eta, const double k, const double unitcell_area,
const size_t nRpoints, const cart2_t *Rpoints, // n.b. can't contain 0; TODO automatic recognition and skip
const size_t nKpoints, const cart2_t *Kpoints,
const cart2_t beta,
const cart2_t particle_shift
)
{
const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e3c->lMax);
//const qpms_y_t nelem = qpms_lMax2nelem(c->lMax);
const bool doerr = Aerr || Berr;
const bool do_sigma0 = ((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector
complex double *sigmas_short = malloc(sizeof(complex double)*nelem2_sc);
complex double *sigmas_long = malloc(sizeof(complex double)*nelem2_sc);
complex double *sigmas_total = malloc(sizeof(complex double)*nelem2_sc);
double *serr_short, *serr_long, *serr_total;
if(doerr) {
serr_short = malloc(sizeof(double)*nelem2_sc);
serr_long = malloc(sizeof(double)*nelem2_sc);
serr_total = malloc(sizeof(double)*nelem2_sc);
} else serr_short = serr_long = serr_total = NULL;
int retval;
retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long,
c->e3c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
if (retval) abort();
retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short,
c->e3c, eta, k, nRpoints, Rpoints, beta, particle_shift);
if (retval) abort();
for(qpms_y_t y = 0; y < nelem2_sc; ++y)
sigmas_total[y] = sigmas_short[y] + sigmas_long[y];
if (doerr) for(qpms_y_t y = 0; y < nelem2_sc; ++y)
serr_total[y] = serr_short[y] + serr_long[y];
complex double sigma0 = 0; double sigma0_err = 0;
if (do_sigma0) {
retval = ewald32_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k);
if(retval) abort();
const qpms_l_t y = qpms_mn2y_sc(0,0);
sigmas_total[y] += sigma0;
if(doerr) serr_total[y] += sigma0_err;
}
switch(qpms_normalisation_t_normonly(c->normalisation)) {
case QPMS_NORMALISATION_TAYLOR:
case QPMS_NORMALISATION_POWER:
case QPMS_NORMALISATION_NONE:
{
ptrdiff_t desti = 0, srci = 0;
for (qpms_l_t n = 1; n <= c->lMax; ++n) for (qpms_m_t m = -n; m <= n; ++m) {
for (qpms_l_t nu = 1; nu <= c->lMax; ++nu) for (qpms_m_t mu = -nu; mu <= nu; ++mu){
const size_t i = qpms_trans_calculator_index_mnmunu(c, m, n, mu, nu);
const size_t qmax = c->A_multipliers[i+1] - c->A_multipliers[i] - 1;
complex double Asum, Asumc; ckahaninit(&Asum, &Asumc);
double Asumerr, Asumerrc; if(Aerr) kahaninit(&Asumerr, &Asumerrc);
const qpms_m_t mu_m = mu - m;
// TODO skip if ...
for(qpms_l_t q = 0; q <= qmax; ++q) {
const qpms_l_t p = n + nu - 2*q;
const qpms_y_t y_sc = qpms_mn2y_sc(mu_m, p);
const complex double multiplier = c->A_multipliers[i][q];
complex double sigma = sigmas_total[y_sc];
ckahanadd(&Asum, &Asumc, multiplier * sigma);
if (Aerr) kahanadd(&Asumerr, &Asumerrc, multiplier * serr_total[y_sc]);
}
*(Adest + deststride * desti + srcstride * srci) = Asum;
if (Aerr) *(Aerr + deststride * desti + srcstride * srci) = Asumerr;
// TODO skip if ...
complex double Bsum, Bsumc; ckahaninit(&Bsum, &Bsumc);
double Bsumerr, Bsumerrc; if(Berr) kahaninit(&Bsumerr, &Bsumerrc);
for(qpms_l_t q = 0; q <= qmax; ++q) {
const qpms_l_t p_ = n + nu - 2*q + 1;
const qpms_y_t y_sc = qpms_mn2y_sc(mu_m, p_);
const complex double multiplier = c->B_multipliers[i][q-BQ_OFFSET];
complex double sigma = sigmas_total[y_sc];
ckahanadd(&Bsum, &Bsumc, multiplier * sigma);
if (Berr) kahanadd(&Bsumerr, &Bsumerrc, multiplier * serr_total[y_sc]);
}
*(Bdest + deststride * desti + srcstride * srci) = Bsum;
if (Berr) *(Berr + deststride * desti + srcstride * srci) = Bsumerr;
++srci;
}
++desti;
srci = 0;
}
}
break;
default:
abort();
}
free(sigmas_short);
free(sigmas_long);
free(sigmas_total);
if(doerr) {
free(serr_short);
free(serr_long);
free(serr_total);
}
return 0;
}
#endif //0
// N.B. alternative point generation strategy toggled by macro GEN_RSHIFTEDPOINTS // N.B. alternative point generation strategy toggled by macro GEN_RSHIFTEDPOINTS
// and GEN_KSHIFTEDPOINTS. // and GEN_KSHIFTEDPOINTS.
@ -1027,8 +910,6 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
0, true, maxK, false); 0, true, maxK, false);
int retval; int retval;
//retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long,
// c->e3c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
retval = ewald3_sigma_long(sigmas_long, serr_long, c->e3c, eta, k, retval = ewald3_sigma_long(sigmas_long, serr_long, c->e3c, eta, k,
unitcell_area, LAT_2D_IN_3D_XYONLY, &Kgen, unitcell_area, LAT_2D_IN_3D_XYONLY, &Kgen,
#ifdef GEN_KSHIFTEDPOINTS #ifdef GEN_KSHIFTEDPOINTS
@ -1039,8 +920,6 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
cart22cart3xy(beta), cart22cart3xy(particle_shift)); cart22cart3xy(beta), cart22cart3xy(particle_shift));
if (retval) abort(); if (retval) abort();
//retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short,
// c->e3c, eta, k, nRpoints, Rpoints, beta, particle_shift);
retval = ewald3_sigma_short(sigmas_short, serr_short, c->e3c, eta, k, retval = ewald3_sigma_short(sigmas_short, serr_short, c->e3c, eta, k,
LAT_2D_IN_3D_XYONLY, &Rgen, LAT_2D_IN_3D_XYONLY, &Rgen,
#ifdef GEN_RSHIFTEDPOINTS #ifdef GEN_RSHIFTEDPOINTS
@ -1121,28 +1000,6 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
return 0; return 0;
} }
#if 0
int qpms_trans_calculator_e32_long_points_and_shift(const qpms_trans_calculator *c,
complex double *Adest_long, double *Aerr_long,
complex double *Bdest_long, double *Berr_long,
double eta, double k, double unitcell_area,
size_t npoints, const cart2_t *Kpoints,
cart2_t beta,
cart2_t particle_shift
)
{
}
int qpms_trans_calculator_e32_short_points_and_shift(const qpms_trans_calculator *c,
complex double *Adest_short, double *Aerr_short,
complex double *Bdest_short, double *Berr_short,
double eta, double k,
size_t npoints, const cart2_t *Rpoints,
cart2_t beta,
cart2_t particle_shift
};
#endif // 0
#endif // LATTICESUMS32 #endif // LATTICESUMS32