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ewald.c compiles 

Former-commit-id: 7bcd240f3d9b5aba233550e4242736e700f96c35
This commit is contained in:
Marek Nečada 2018-09-05 07:58:13 +00:00
parent 858e997981
commit 03ab9755a5
1 changed files with 10 additions and 4 deletions
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14
qpms/ewald.c
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@ -4,9 +4,11 @@
#include "kahansum.h" #include "kahansum.h"
#include <assert.h> #include <assert.h>
#include <string.h> #include <string.h>
#include <complex.h>
#include "tiny_inlines.h" #include "tiny_inlines.h"
#include <gsl/gsl_integration.h> #include <gsl/gsl_integration.h>
#include <gsl/gsl_errno.h> #include <gsl/gsl_errno.h>
#include <gsl/gsl_sf_legendre.h>
// parameters for the quadrature of integral in (4.6) // parameters for the quadrature of integral in (4.6)
#ifndef INTEGRATION_WORKSPACE_LIMIT #ifndef INTEGRATION_WORKSPACE_LIMIT
@ -112,8 +114,10 @@ qpms_ewald32_constants_t *qpms_ewald32_constants_init(const qpms_l_t lMax /*, co
} }
c->legendre0_csphase = csphase; c->legendre0_csphase = csphase;
c->legendre0 = malloc(gsl_sf_legendre_array_n(lMax), sizeof(double)); c->legendre0 = malloc(gsl_sf_legendre_array_n(lMax) * sizeof(double));
if(GSL_SUCCESS != gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE, lMax, 0, c->legendre0)) // N.B. here I use the GSL_SF_LEGENRE_NONE, in order to be consistent with translations.c
// Moreover, using this approach (i.e. gsl) takes about 64kB extra memory
if(GSL_SUCCESS != gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE, lMax, 0, csphase, c->legendre0))
abort(); abort();
return c; return c;
@ -279,11 +283,12 @@ int ewald32_sigma_short_shiftedpoints(
double r_pq_shifted = cart2norm(Rpq_shifted); double r_pq_shifted = cart2norm(Rpq_shifted);
// CHOOSE POINT END // CHOOSE POINT END
// This should be imaginary, but gcc does not support:
double Rpq_shifted_arg = atan2(Rpq_shifted.x, Rpq_shifted.y); // POINT-DEPENDENT double Rpq_shifted_arg = atan2(Rpq_shifted.x, Rpq_shifted.y); // POINT-DEPENDENT
complex double e_beta_Rpq = cexp(I*cart2_dot(beta, Rpq_shifted)); // POINT-DEPENDENT complex double e_beta_Rpq = cexp(I*cart2_dot(beta, Rpq_shifted)); // POINT-DEPENDENT
imaginary double prefacn = - I * pow(2./k, n+1) * M_2_SQRTPI / 2; // TODO put outside the R-loop and multiply in the end
for(qpms_l_t n = 1; n <= lMax; ++n) { for(qpms_l_t n = 1; n <= lMax; ++n) {
double complex prefacn = - I * pow(2./k, n+1) * M_2_SQRTPI / 2; // TODO put outside the R-loop and multiply in the end
double R_pq_pown = pow(r_pq_shifted, n); double R_pq_pown = pow(r_pq_shifted, n);
// TODO the integral here // TODO the integral here
double intres, interr; double intres, interr;
@ -297,11 +302,12 @@ int ewald32_sigma_short_shiftedpoints(
double leg = c->legendre0[gsl_sf_legendre_array_index(n, m)]; double leg = c->legendre0[gsl_sf_legendre_array_index(n, m)];
qpms_y_t y = qpms_mn2y(m,n); qpms_y_t y = qpms_mn2y(m,n);
if(err) if(err)
kahanadd(err + y, err_c + y, fabs(leg * (prefacn / I) * R_pq_pown kahanadd(err + y, err_c + y, cabs(leg * (prefacn / I) * R_pq_pown
* interr)); // TODO include also other errors * interr)); // TODO include also other errors
ckahanadd(target + y, target_c + y, ckahanadd(target + y, target_c + y,
prefacn * R_pq_pown * leg * intres * e_beta_Rpq * e_imf); prefacn * R_pq_pown * leg * intres * e_beta_Rpq * e_imf);
} }
} }
} }