QPMS
/
qpms
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity

Allow to select only either of long/short range Ewald sum parts 

(cherry picked from commit 97b7782291380193835c23a4f0ea04ff5f44273e [formerly 41b1a76d5ed571b507abc0515b3cba60e8c0ccca])


Former-commit-id: 4d51186e653babfdc84fc45a4ab70a3ffdc02eee
This commit is contained in:
Marek Nečada 2019-11-04 09:38:23 +02:00
parent 4dd3234b0a
commit 84acb1ada2
4 changed files with 117 additions and 34 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

9
qpms/ewald.h
View File

@ -35,6 +35,15 @@
#include "qpms_types.h"
#include "lattices.h"
typedef enum {
QPMS_EWALD_LONG_RANGE = 1,
QPMS_EWALD_SHORT_RANGE = 2,
QPMS_EWALD_0TERM = 4,
QPMS_EWALD_FULL = QPMS_EWALD_LONG_RANGE | QPMS_EWALD_SHORT_RANGE | QPMS_EWALD_0TERM,
} qpms_ewald_part;
/// Use this handler to ignore underflows of incomplete gamma.
gsl_error_handler_t IgnoreUnderflowsGSLErrorHandler;

6
qpms/qpms_cdefs.pxd
View File

@ -562,6 +562,12 @@ cdef extern from "ewald.h":
cdouble val
double err
ctypedef enum qpms_ewald_part:
QPMS_EWALD_LONG_RANGE
QPMS_EWALD_SHORT_RANGE
QPMS_EWALD_FULL
QPMS_EWALD_0TERM
struct qpms_ewald3_constants_t:
qpms_l_t lMax
qpms_y_t nelem_sc

110
qpms/translations.c
View File

@ -729,7 +729,7 @@ qpms_errno_t qpms_trans_calculator_get_trans_array(const qpms_trans_calculator *
return retval;
}
qpms_errno_t qpms_trans_calculator_get_trans_array_e32(const qpms_trans_calculator *c,
qpms_errno_t qpms_trans_calculator_get_trans_array_e32_e(const qpms_trans_calculator *c,
complex double *target, double *err,
/// Must be destspec->lMax <= c-> lMax && destspec->norm == c->norm.
const qpms_vswf_set_spec_t *destspec, size_t deststride,
@ -739,7 +739,8 @@ qpms_errno_t qpms_trans_calculator_get_trans_array_e32(const qpms_trans_calculat
cart2_t b1, cart2_t b2,
const cart2_t beta,
const cart2_t particle_shift,
double maxR, double maxK
double maxR, double maxK,
const qpms_ewald_part parts
)
{
TROPS_ONLY_AB_SYMMETRIC_NORMS_IMPLEMENTED(c->normalisation);
@ -757,9 +758,9 @@ qpms_errno_t qpms_trans_calculator_get_trans_array_e32(const qpms_trans_calculat
QPMS_CRASHING_MALLOC(Aerr, c->nelem*c->nelem*sizeof(double));
QPMS_CRASHING_MALLOC(Berr, c->nelem*c->nelem*sizeof(double));
}
qpms_errno_t retval = qpms_trans_calculator_get_AB_arrays_e32(c,
qpms_errno_t retval = qpms_trans_calculator_get_AB_arrays_e32_e(c,
A, Aerr, B, Berr, ldAB, 1,
eta, k, b1, b2, beta, particle_shift, maxR, maxK);
eta, k, b1, b2, beta, particle_shift, maxR, maxK, parts);
for (size_t desti = 0; desti < destspec->n; ++desti) {
qpms_y_t desty; qpms_vswf_type_t destt;
if(QPMS_SUCCESS != qpms_uvswfi2ty(destspec->ilist[desti], &destt, &desty))
@ -781,6 +782,22 @@ qpms_errno_t qpms_trans_calculator_get_trans_array_e32(const qpms_trans_calculat
return retval;
}
qpms_errno_t qpms_trans_calculator_get_trans_array_e32(const qpms_trans_calculator *c,
complex double *target, double *err,
/// Must be destspec->lMax <= c-> lMax && destspec->norm == c->norm.
const qpms_vswf_set_spec_t *destspec, size_t deststride,
/// Must be srcspec->lMax <= c-> lMax && srcspec->norm == c->norm.
const qpms_vswf_set_spec_t *srcspec, size_t srcstride,
const double eta, const complex double k,
cart2_t b1, cart2_t b2,
const cart2_t beta,
const cart2_t particle_shift,
double maxR, double maxK
)
{
return qpms_trans_calculator_get_trans_array_e32_e(c, target, err, destspec, deststride,
srcspec, srcstride, eta, k, b1, b2, beta, particle_shift, maxR, maxK, QPMS_EWALD_FULL);
}
qpms_errno_t qpms_trans_calculator_get_trans_array_lc3p(
@ -913,7 +930,7 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
// and GEN_KSHIFTEDPOINTS.
// The results should be the same. The performance can slightly differ (especially
// if some optimizations in the point generators are implemented.)
int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
int qpms_trans_calculator_get_AB_arrays_e32_e(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,
@ -922,7 +939,8 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
const cart2_t b1, const cart2_t b2,
const cart2_t beta,
const cart2_t particle_shift,
double maxR, double maxK
double maxR, double maxK,
const qpms_ewald_part parts
)
{
@ -945,50 +963,58 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
cart2_t rb1, rb2; // reciprocal basis
QPMS_ENSURE_SUCCESS(l2d_reciprocalBasis2pi(b1, b2, &rb1, &rb2));
PGen Rgen = PGen_xyWeb_new(b1, b2, BASIS_RTOL,
#ifdef GEN_RSHIFTEDPOINTS
cart2_scale(-1 /*CHECKSIGN*/, particle_shift),
#else
CART2_ZERO,
#endif
0, !do_sigma0, maxR, false);
PGen Kgen = PGen_xyWeb_new(rb1, rb2, BASIS_RTOL,
if (parts & QPMS_EWALD_LONG_RANGE) {
PGen Kgen = PGen_xyWeb_new(rb1, rb2, BASIS_RTOL,
#ifdef GEN_KSHIFTEDPOINTS
beta,
beta,
#else
CART2_ZERO,
CART2_ZERO,
#endif
0, true, maxK, false);
0, true, maxK, false);
QPMS_ENSURE_SUCCESS(ewald3_sigma_long(sigmas_long, serr_long, c->e3c, eta, k,
unitcell_area, LAT_2D_IN_3D_XYONLY, &Kgen,
QPMS_ENSURE_SUCCESS(ewald3_sigma_long(sigmas_long, serr_long, c->e3c, eta, k,
unitcell_area, LAT_2D_IN_3D_XYONLY, &Kgen,
#ifdef GEN_KSHIFTEDPOINTS
true,
true,
#else
false,
false,
#endif
cart22cart3xy(beta), cart22cart3xy(particle_shift)));
if(Kgen.stateData) // PGen not consumed entirely (converged earlier)
PGen_destroy(&Kgen);
cart22cart3xy(beta), cart22cart3xy(particle_shift)));
if(Kgen.stateData) // PGen not consumed entirely (converged earlier)
PGen_destroy(&Kgen);
}
QPMS_ENSURE_SUCCESS(ewald3_sigma_short(sigmas_short, serr_short, c->e3c, eta, k,
LAT_2D_IN_3D_XYONLY, &Rgen,
if (parts & QPMS_EWALD_SHORT_RANGE) {
PGen Rgen = PGen_xyWeb_new(b1, b2, BASIS_RTOL,
#ifdef GEN_RSHIFTEDPOINTS
true,
cart2_scale(-1 /*CHECKSIGN*/, particle_shift),
#else
false,
CART2_ZERO,
#endif
cart22cart3xy(beta), cart22cart3xy(particle_shift)));
if(Rgen.stateData) // PGen not consumed entirely (converged earlier)
PGen_destroy(&Rgen);
0, !do_sigma0, maxR, false);
QPMS_ENSURE_SUCCESS(ewald3_sigma_short(sigmas_short, serr_short, c->e3c, eta, k,
LAT_2D_IN_3D_XYONLY, &Rgen,
#ifdef GEN_RSHIFTEDPOINTS
true,
#else
false,
#endif
cart22cart3xy(beta), cart22cart3xy(particle_shift)));
if(Rgen.stateData) // PGen not consumed entirely (converged earlier)
PGen_destroy(&Rgen);
}
for(qpms_y_t y = 0; y < nelem2_sc; ++y)
sigmas_total[y] = sigmas_short[y] + sigmas_long[y];
sigmas_total[y] = ((parts & QPMS_EWALD_SHORT_RANGE) ? sigmas_short[y] : 0)
+ ((parts & QPMS_EWALD_LONG_RANGE) ? sigmas_long[y] : 0);
if (doerr) for(qpms_y_t y = 0; y < nelem2_sc; ++y)
serr_total[y] = serr_short[y] + serr_long[y];
serr_total[y] = ((parts & QPMS_EWALD_SHORT_RANGE) ? serr_short[y] : 0)
+ ((parts & QPMS_EWALD_LONG_RANGE) ? serr_long[y] : 0);
complex double sigma0 = 0; double sigma0_err = 0;
if (do_sigma0) {
if (do_sigma0 && (parts & QPMS_EWALD_0TERM)) {
QPMS_ENSURE_SUCCESS(ewald3_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k));
const qpms_l_t y = qpms_mn2y_sc(0,0);
sigmas_total[y] += sigma0;
@ -1051,6 +1077,22 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
return 0;
}
int qpms_trans_calculator_get_AB_arrays_e32(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 complex double k,
const cart2_t b1, const cart2_t b2,
const cart2_t beta,
const cart2_t particle_shift,
double maxR, double maxK)
{
return qpms_trans_calculator_get_AB_arrays_e32_e(
c, Adest, Aerr, Bdest, Berr, deststride, srcstride,
eta, k, b1, b2, beta, particle_shift, maxR, maxK, QPMS_EWALD_FULL);
}
#endif // LATTICESUMS32

26
qpms/translations.h
View File

@ -166,6 +166,18 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
double maxR, double maxK
);
int qpms_trans_calculator_get_AB_arrays_e32_e(const qpms_trans_calculator *c,
complex double *Adest, double *Aerr,
complex double *Bdest, double *Berr,
const ptrdiff_t deststride, const ptrdiff_t srcstride,
const double eta, const complex double k,
cart2_t b1, cart2_t b2,
const cart2_t beta,
const cart2_t particle_shift,
double maxR, double maxK,
qpms_ewald_part parts
);
// Convenience functions using VSWF base specs
qpms_errno_t qpms_trans_calculator_get_trans_array_e32(const qpms_trans_calculator *c,
complex double *target, double *err,
@ -180,6 +192,20 @@ qpms_errno_t qpms_trans_calculator_get_trans_array_e32(const qpms_trans_calculat
double maxR, double maxK
);
qpms_errno_t qpms_trans_calculator_get_trans_array_e32_e(const qpms_trans_calculator *c,
complex double *target, double *err,
/// Must be destspec->lMax <= c-> lMax && destspec->norm == c->norm.
const qpms_vswf_set_spec_t *destspec, size_t deststride,
/// Must be srcspec->lMax <= c-> lMax && srcspec->norm == c->norm.
const qpms_vswf_set_spec_t *srcspec, size_t srcstride,
const double eta, const complex double k,
cart2_t b1, cart2_t b2,
const cart2_t beta,
const cart2_t particle_shift,
double maxR, double maxK,
qpms_ewald_part parts
);
#endif //LATTICESUMS32
#ifdef LATTICESUMS31