Fix some earlier ewald32->ewald3 renames; disable some legacy code.
Former-commit-id: 6358a491f1965108a2747a9f48054a0022bcadf6
This commit is contained in:
Marek Nečada
parent
4212720560
commit
bf04cb32c0
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@ -3,6 +3,9 @@ find_package(GSL 2.0 REQUIRED)
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find_package(BLAS REQUIRED)
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find_package(LAPACK REQUIRED)
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add_definitions(-DLATTICESUMS32)
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add_definitions(-DQPMS_VECTORS_NICE_TRANSFORMATIONS)
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#includes
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set (DIRS ${GSL_INCLUDE_DIRS} ${GSLCBLAS_INCLUDE_DIRS})
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include_directories(${DIRS})
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@ -1,7 +1,8 @@
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// 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
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// 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
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#include <stdio.h>
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#include <math.h>
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#include <string.h>
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#define LATTICESUMS32
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#include <qpms/translations.h>
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#include <qpms/lattices.h>
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#include <gsl/gsl_const_mksa.h>
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@ -510,7 +510,7 @@ void qpms_trans_calculator_free(qpms_trans_calculator *c) {
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free(c->B_multipliers[0]);
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free(c->B_multipliers);
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#ifdef LATTICESUMS
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qpms_ewald32_constants_free(e32c);
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qpms_ewald3_constants_free(e3c);
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#endif
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#ifdef LATTICESUMS_OLD
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free(c->hct);
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@ -939,7 +939,7 @@ qpms_trans_calculator
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c->hct = hankelcoefftable_init(2*lMax+1);
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#endif
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#ifdef LATTICESUMS32
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c->e32c = qpms_ewald32_constants_init(2 * lMax + 1, /*csphase*/ qpms_normalisation_t_csphase(normalisation));
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c->e3c = qpms_ewald3_constants_init(2 * lMax + 1, /*csphase*/ qpms_normalisation_t_csphase(normalisation));
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#endif
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c->legendre0 = malloc(gsl_sf_legendre_array_n(2*lMax+1) * sizeof(double));
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if (gsl_sf_legendre_array_e(GSL_SF_LEGENDRE_NONE,2*lMax+1,
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@ -1249,7 +1249,7 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
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)
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{
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const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e32c->lMax);
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const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e3c->lMax);
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//const qpms_y_t nelem = qpms_lMax2nelem(c->lMax);
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const bool doerr = Aerr || Berr;
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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
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@ -1266,11 +1266,11 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
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int retval;
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retval = ewald31z_sigma_long_points_and_shift(sigmas_long, serr_long, //DIFF21
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c->e32c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
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c->e3c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
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if (retval) abort();
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retval = ewald31z_sigma_short_points_and_shift(sigmas_short, serr_short, //DIFF21
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c->e32c, eta, k, nRpoints, Rpoints, beta, particle_shift);
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c->e3c, eta, k, nRpoints, Rpoints, beta, particle_shift);
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if (retval) abort();
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for(qpms_y_t y = 0; y < nelem2_sc; ++y)
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@ -1280,7 +1280,7 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
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complex double sigma0 = 0; double sigma0_err = 0;
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if (do_sigma0) {
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retval = ewald31z_sigma0(&sigma0, &sigma0_err, c->e32c, eta, k);//DIFF21
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retval = ewald31z_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k);//DIFF21
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if(retval) abort();
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const qpms_l_t y = qpms_mn2y_sc(0,0);
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sigmas_total[y] += sigma0;
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@ -1355,6 +1355,7 @@ int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_tr
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#ifdef LATTICESUMS32
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#if 0 // Legacy code, to be removed
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int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_trans_calculator *c,
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complex double * const Adest, double * const Aerr,
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complex double * const Bdest, double * const Berr,
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@ -1368,7 +1369,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
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)
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{
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const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e32c->lMax);
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const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e3c->lMax);
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//const qpms_y_t nelem = qpms_lMax2nelem(c->lMax);
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const bool doerr = Aerr || Berr;
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const bool do_sigma0 = ((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector
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@ -1385,11 +1386,11 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
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int retval;
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retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long,
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c->e32c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
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c->e3c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
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if (retval) abort();
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retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short,
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c->e32c, eta, k, nRpoints, Rpoints, beta, particle_shift);
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c->e3c, eta, k, nRpoints, Rpoints, beta, particle_shift);
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if (retval) abort();
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for(qpms_y_t y = 0; y < nelem2_sc; ++y)
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@ -1399,7 +1400,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
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complex double sigma0 = 0; double sigma0_err = 0;
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if (do_sigma0) {
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retval = ewald32_sigma0(&sigma0, &sigma0_err, c->e32c, eta, k);
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retval = ewald32_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k);
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if(retval) abort();
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const qpms_l_t y = qpms_mn2y_sc(0,0);
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sigmas_total[y] += sigma0;
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@ -1469,6 +1470,7 @@ int qpms_trans_calculator_get_AB_arrays_e32_both_points_and_shift(const qpms_tra
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}
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return 0;
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}
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#endif //0
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// N.B. alternative point generation strategy toggled by macro GEN_RSHIFTEDPOINTS
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@ -1488,7 +1490,7 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
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)
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{
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const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e32c->lMax);
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const qpms_y_t nelem2_sc = qpms_lMax2nelem_sc(c->e3c->lMax);
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//const qpms_y_t nelem = qpms_lMax2nelem(c->lMax);
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const bool doerr = Aerr || Berr;
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const bool do_sigma0 = ((particle_shift.x == 0) && (particle_shift.y == 0)); // FIXME ignoring the case where particle_shift equals to lattice vector
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@ -1524,8 +1526,8 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
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int retval;
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//retval = ewald32_sigma_long_points_and_shift(sigmas_long, serr_long,
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// c->e32c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
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retval = ewald3_sigma_long(sigmas_long, serr_long, c->e32c, eta, k,
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// c->e3c, eta, k, unitcell_area, nKpoints, Kpoints, beta, particle_shift);
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retval = ewald3_sigma_long(sigmas_long, serr_long, c->e3c, eta, k,
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unitcell_area, LAT_2D_IN_3D_XYONLY, &Kgen,
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#ifdef GEN_KSHIFTEDPOINTS
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true,
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@ -1536,8 +1538,8 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
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if (retval) abort();
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//retval = ewald32_sigma_short_points_and_shift(sigmas_short, serr_short,
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// c->e32c, eta, k, nRpoints, Rpoints, beta, particle_shift);
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retval = ewald3_sigma_short(sigmas_short, serr_short, c->e32c, eta, k,
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// c->e3c, eta, k, nRpoints, Rpoints, beta, particle_shift);
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retval = ewald3_sigma_short(sigmas_short, serr_short, c->e3c, eta, k,
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LAT_2D_IN_3D_XYONLY, &Rgen,
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#ifdef GEN_RSHIFTEDPOINTS
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true,
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@ -1554,7 +1556,7 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
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complex double sigma0 = 0; double sigma0_err = 0;
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if (do_sigma0) {
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retval = ewald32_sigma0(&sigma0, &sigma0_err, c->e32c, eta, k);
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retval = ewald3_sigma0(&sigma0, &sigma0_err, c->e3c, eta, k);
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if(retval) abort();
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const qpms_l_t y = qpms_mn2y_sc(0,0);
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sigmas_total[y] += sigma0;
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@ -78,7 +78,7 @@ typedef struct qpms_trans_calculator {
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#endif
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#if defined LATTICESUMS32 || defined LATTICESUMS31
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qpms_ewald32_constants_t *e32c;
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qpms_ewald3_constants_t *e3c;
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#endif
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#ifdef LATTICESUMS_OLD
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complex double *hct; // Hankel function coefficient table
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@ -229,7 +229,7 @@ int qpms_trans_calculator_get_AB_arrays_e32(const qpms_trans_calculator *c,
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#ifdef LATTICESUMS31
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// e31z means that the particles are positioned along the z-axis;
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// their positions and K-values are then denoted by a single z-coordinate
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in qpms_trans_calculator_get_AB_arrays_e31z_bost_points_and_shift(const qpms_trans_calculator *c,
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int qpms_trans_calculator_get_AB_arrays_e31z_both_points_and_shift(const qpms_trans_calculator *c,
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complex double *Adest, double *Aerr,
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complex double *Bdest, double *Berr,
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const ptrdiff_t deststride, const ptrdiff_t srcstride,
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