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

Fix some earlier ewald32->ewald3 renames; disable some legacy code. 

Former-commit-id: 6358a491f1965108a2747a9f48054a0022bcadf6
This commit is contained in:
Marek Nečada 2019-04-03 16:41:10 +03:00
parent 4212720560
commit bf04cb32c0
4 changed files with 25 additions and 19 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
qpms/CMakeLists.txt
View File

@ -3,6 +3,9 @@ find_package(GSL 2.0 REQUIRED)
find_package(BLAS REQUIRED) find_package(BLAS REQUIRED)
find_package(LAPACK REQUIRED) find_package(LAPACK REQUIRED)
add_definitions(-DLATTICESUMS32)
add_definitions(-DQPMS_VECTORS_NICE_TRANSFORMATIONS)
#includes #includes
set (DIRS ${GSL_INCLUDE_DIRS} ${GSLCBLAS_INCLUDE_DIRS}) set (DIRS ${GSL_INCLUDE_DIRS} ${GSLCBLAS_INCLUDE_DIRS})
include_directories(${DIRS}) include_directories(${DIRS})

3
qpms/apps/2dlattice_ewald.c
View File

@ -1,7 +1,8 @@
// c99 -o ew_gen_kin -Wall -I ../.. -O2 -ggdb -DQPMS_VECTORS_NICE_TRANSFORMATIONS -DLATTICESUMS32 2dlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c ../latticegens.c -lgsl -lm -lblas // c99 -o ew_gen_kin -Wall -I ../.. -I ../../amos/ -O2 -ggdb -DQPMS_VECTORS_NICE_TRANSFORMATIONS -DLATTICESUMS32 2dlattice_ewald.c ../translations.c ../ewald.c ../ewaldsf.c ../gaunt.c ../lattices2d.c ../latticegens.c ../bessel.c -lgsl -lm -lblas ../../amos/libamos.a -lgfortran ../error.c
#include <stdio.h> #include <stdio.h>
#include <math.h> #include <math.h>
#include <string.h> #include <string.h>
#define LATTICESUMS32
#include <qpms/translations.h> #include <qpms/translations.h>
#include <qpms/lattices.h> #include <qpms/lattices.h>
#include <gsl/gsl_const_mksa.h> #include <gsl/gsl_const_mksa.h>

34
qpms/translations.c
View File

@ -510,7 +510,7 @@ void qpms_trans_calculator_free(qpms_trans_calculator *c) {
free(c->B_multipliers[0]); free(c->B_multipliers[0]);
free(c->B_multipliers); free(c->B_multipliers);
#ifdef LATTICESUMS #ifdef LATTICESUMS
qpms_ewald32_constants_free(e32c); qpms_ewald3_constants_free(e3c);
#endif #endif
#ifdef LATTICESUMS_OLD #ifdef LATTICESUMS_OLD
free(c->hct); free(c->hct);
@ -939,7 +939,7 @@ qpms_trans_calculator
c->hct = hankelcoefftable_init(2*lMax+1); c->hct = hankelcoefftable_init(2*lMax+1);
#endif #endif
#ifdef LATTICESUMS32 #ifdef LATTICESUMS32
c->e32c = qpms_ewald32_constants_init(2 * lMax + 1, /*csphase*/ qpms_normalisation_t_csphase(normalisation)); c->e3c = qpms_ewald3_constants_init(2 * lMax + 1, /*csphase*/ qpms_normalisation_t_csphase(normalisation));
#endif #endif
c->legendre0 = malloc(gsl_sf_legendre_array_n(2*lMax+1) * sizeof(double)); c->legendre0 = malloc(gsl_sf_legendre_array_n(2*lMax+1) * sizeof(double));
if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,2*lMax+1, if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,2*lMax+1,
@ -1249,7 +1249,7 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
) )
{ {
const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e32c->lMax); const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e3c->lMax);
//const qpms_y_t nelem = qpms_lMax2nelem(c->lMax); //const qpms_y_t nelem = qpms_lMax2nelem(c->lMax);
const bool doerr = Aerr || Berr; const bool doerr = Aerr || Berr;
const bool do_sigma0 = (particle_shift == 0)//DIFF21((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector const bool do_sigma0 = (particle_shift == 0)//DIFF21((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector
@ -1266,11 +1266,11 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
int retval; int retval;
retval = ewald31z_sigma_long_points_and_shift(sigmas_long, serr_long, //DIFF21 retval = ewald31z_sigma_long_points_and_shift(sigmas_long, serr_long, //DIFF21
c->e32c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift); c->e3c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
if (retval) abort(); if (retval) abort();
retval = ewald31z_sigma_short_points_and_shift(sigmas_short, serr_short, //DIFF21 retval = ewald31z_sigma_short_points_and_shift(sigmas_short, serr_short, //DIFF21
c->e32c, eta, k, nRpoints, Rpoints, beta, particle_shift); c->e3c, eta, k, nRpoints, Rpoints, beta, particle_shift);
if (retval) abort(); if (retval) abort();
for(qpms_y_t y = 0; y < nelem2_sc; ++y) for(qpms_y_t y = 0; y < nelem2_sc; ++y)
@ -1280,7 +1280,7 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
complex double sigma0 = 0; double sigma0_err = 0; complex double sigma0 = 0; double sigma0_err = 0;
if (do_sigma0) { if (do_sigma0) {
retval = ewald31z_sigma0(&sigma0, &sigma0_err, c->e32c, eta, k);//DIFF21 retval = ewald31z_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k);//DIFF21
if(retval) abort(); if(retval) abort();
const qpms_l_t y = qpms_mn2y_sc(0,0); const qpms_l_t y = qpms_mn2y_sc(0,0);
sigmas_total[y] += sigma0; sigmas_total[y] += sigma0;
@ -1355,6 +1355,7 @@ 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, 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 Adest, double * const Aerr,
complex double * const Bdest, double * const Berr, complex double * const Bdest, double * const Berr,
@ -1368,7 +1369,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
) )
{ {
const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e32c->lMax); const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e3c->lMax);
//const qpms_y_t nelem = qpms_lMax2nelem(c->lMax); //const qpms_y_t nelem = qpms_lMax2nelem(c->lMax);
const bool doerr = Aerr || Berr; 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 const bool do_sigma0 = ((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector
@ -1385,11 +1386,11 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
int retval; int retval;
retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long, retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long,
c->e32c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift); c->e3c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
if (retval) abort(); if (retval) abort();
retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short, retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short,
c->e32c, eta, k, nRpoints, Rpoints, beta, particle_shift); c->e3c, eta, k, nRpoints, Rpoints, beta, particle_shift);
if (retval) abort(); if (retval) abort();
for(qpms_y_t y = 0; y < nelem2_sc; ++y) for(qpms_y_t y = 0; y < nelem2_sc; ++y)
@ -1399,7 +1400,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
complex double sigma0 = 0; double sigma0_err = 0; complex double sigma0 = 0; double sigma0_err = 0;
if (do_sigma0) { if (do_sigma0) {
retval = ewald32_sigma0(&sigma0, &sigma0_err, c->e32c, eta, k); retval = ewald32_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k);
if(retval) abort(); if(retval) abort();
const qpms_l_t y = qpms_mn2y_sc(0,0); const qpms_l_t y = qpms_mn2y_sc(0,0);
sigmas_total[y] += sigma0; sigmas_total[y] += sigma0;
@ -1469,6 +1470,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
} }
return 0; 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
@ -1488,7 +1490,7 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
) )
{ {
const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e32c->lMax); const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e3c->lMax);
//const qpms_y_t nelem = qpms_lMax2nelem(c->lMax); //const qpms_y_t nelem = qpms_lMax2nelem(c->lMax);
const bool doerr = Aerr || Berr; 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 const bool do_sigma0 = ((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector
@ -1524,8 +1526,8 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
int retval; int retval;
//retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long, //retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long,
// c->e32c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift); // c->e3c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
retval = ewald3_sigma_long(sigmas_long, serr_long, c->e32c, 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
true, true,
@ -1536,8 +1538,8 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
if (retval) abort(); if (retval) abort();
//retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short, //retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short,
// c->e32c, eta, k, nRpoints, Rpoints, beta, particle_shift); // c->e3c, eta, k, nRpoints, Rpoints, beta, particle_shift);
retval = ewald3_sigma_short(sigmas_short, serr_short, c->e32c, 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
true, true,
@ -1554,7 +1556,7 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
complex double sigma0 = 0; double sigma0_err = 0; complex double sigma0 = 0; double sigma0_err = 0;
if (do_sigma0) { if (do_sigma0) {
retval = ewald32_sigma0(&sigma0, &sigma0_err, c->e32c, eta, k); retval = ewald3_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k);
if(retval) abort(); if(retval) abort();
const qpms_l_t y = qpms_mn2y_sc(0,0); const qpms_l_t y = qpms_mn2y_sc(0,0);
sigmas_total[y] += sigma0; sigmas_total[y] += sigma0;

4
qpms/translations.h
View File

@ -78,7 +78,7 @@ typedef struct qpms_trans_calculator {
#endif #endif
#if defined LATTICESUMS32 || defined LATTICESUMS31 #if defined LATTICESUMS32 || defined LATTICESUMS31
qpms_ewald32_constants_t *e32c; qpms_ewald3_constants_t *e3c;
#endif #endif
#ifdef LATTICESUMS_OLD #ifdef LATTICESUMS_OLD
complex double *hct; // Hankel function coefficient table complex double *hct; // Hankel function coefficient table
@ -229,7 +229,7 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
#ifdef LATTICESUMS31 #ifdef LATTICESUMS31
// e31z means that the particles are positioned along the z-axis; // e31z means that the particles are positioned along the z-axis;
// their positions and K-values are then denoted by a single z-coordinate // their positions and K-values are then denoted by a single z-coordinate
in qpms_trans_calculator_get_AB_arrays_e31z_bost_points_and_shift(const qpms_trans_calculator *c, int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_trans_calculator *c,
complex double *Adest, double *Aerr, complex double *Adest, double *Aerr,
complex double *Bdest, double *Berr, complex double *Bdest, double *Berr,
const ptrdiff_t deststride, const ptrdiff_t srcstride, const ptrdiff_t deststride, const ptrdiff_t srcstride,