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Fix projections - work in progress 

Former-commit-id: f2f6d3d762fc7c2d728af0cf31c1229ed8db1b1c
This commit is contained in:
Marek Nečada 2019-03-12 07:01:10 +00:00
parent 431c8b9933
commit d63dd2cae2
9 changed files with 239 additions and 9 deletions
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2
qpms/qpms_c.pyx
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@ -700,7 +700,7 @@ cdef class BaseSpec:
if 'norm' in kwargs.keys():
self.s.norm = kwargs['norm']
else:
self.s.norm = QPMS_NORMALISATION_POWER
self.s.norm = QPMS_NORMALISATION_POWER_CS
# set the other metadata
cdef qpms_l_t l
self.s.lMax_L = -1

4
qpms/tmatrix_io.c
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@ -33,9 +33,9 @@ qpms_errno_t qpms_read_scuff_tmatrix(
if (!(freqs && n && tmdata))
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"freqs, n, and tmdata are mandatory arguments and must not be NULL.");
if (bs->norm != QPMS_NORMALISATION_POWER) // CHECKME CORRECT?
if (bs->norm != QPMS_NORMALISATION_POWER_CS) // CHECKME CORRECT?
qpms_pr_error_at_flf(__FILE__, __LINE__, __func__,
"Not implemented; only QPMS_NORMALISATION_POWER (CHECKME)"
"Not implemented; only QPMS_NORMALISATION_POWER_CS (CHECKME)"
" norm supported right now.");
int n_alloc = 128; // First chunk to allocate
*n = 0;

5
setup.py
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@ -31,11 +31,14 @@ qpms_c = Extension('qpms_c',
'qpms/error.c'],
extra_compile_args=['-std=c99','-ggdb', '-O0',
'-DQPMS_COMPILE_PYTHON_EXTENSIONS', # this is required
#'-DAN2',
#'-DBN2',
#'-DQPMS_USE_OMP',
'-DDISABLE_NDEBUG', # uncomment to enable assertions in the modules
#'-fopenmp',
],
libraries=['gsl', 'lapacke', 'blas', 'gslcblas', #'omp'
libraries=['gsl', 'lapacke', 'cblas_LINUX', 'blas_LINUX',
'gslcblas', #'omp'
# TODO resolve the problem with openblas (missing gotoblas symbol) and preferable use other blas library
],
runtime_library_dirs=os.environ['LD_LIBRARY_PATH'].split(':') if 'LD_LIBRARY_PATH' in os.environ else []

4
tests/fixproj-notes Normal file
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@ -0,0 +1,4 @@
c99 -g -DDUMP_ORBIT_ACTION -DDUMP_PROJECTORMATRIX -DDUMP_ACTIONMATRIX -I.. sss1.c staticgroups.c ../qpms/scatsystem.c ../qpms/vswf.c ../qpms/error.c ../qpms/translations.c ../qpms/symmetries.c ../qpms/legendre.c ../qpms/gaunt.c ../qpms/wigner.c -lm -lgsl -llapacke ~/repo/CBLAS/lib/cblas_LINUX.a ~/repo/BLAS-3.8.0/blas_LINUX.a
LD_LIBRARY_PATH=$HOME/repo/CBLAS/lib/ LDFLAGS=-L../CBLAS/lib/ python3 setup.py install --user

8
tests/quaternion_O3.c
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@ -3,14 +3,18 @@
int main() {
cart3_t v = {1, 2, 3};
qpms_quat4d_t q4[4] = {
qpms_quat4d_t q4[8] = {
{1, 0, 0, 0},
{0, 1, 0, 0},
{0, 0, 1, 0},
{0, 0, 0, 1},
{-1, 0, 0, 0},
{0, -1, 0, 0},
{0, 0, -1, 0},
{0, 0, 0, -1},
};
printf("original: (%g, %g, %g)\n", v.x, v.y, v.z);
for(int i = 0; i < 4; ++i) {
for(int i = 0; i < 8; ++i) {
for (int det = -1; det < 2; det += 2) {
const qpms_quat4d_t qr = q4[i];
const qpms_quat_t qc = qpms_quat_2c_from_4d(qr);

2
tests/scatsys.py
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@ -2,6 +2,8 @@ from qpms import Particle, CTMatrix, BaseSpec, FinitePointGroup, ScatteringSyste
from qpms.symmetries import point_group_info
import numpy as np
np.random.seed(444)
sym = FinitePointGroup(point_group_info['D3h'])
bspec2 = BaseSpec(lMax=2)
bspec1 = BaseSpec(lMax=1)

13
tests/ss_syms_packs.c
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@ -35,20 +35,27 @@ int main()
for(qpms_l_t l = 1; l <= 1; ++l)
for (qpms_m_t m = -l; m <= l; ++m)
qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
for(qpms_l_t l = 1; l <= 2; ++l)
for(qpms_l_t l = 1; l <= 1; ++l)
for (qpms_m_t m = -l; m <= l; ++m)
qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
#endif
qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
#if 0
// Random diagonal T-matrices
for(size_t i = 0; i < b1->n; ++i)
t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
for(size_t i = 0; i < b2->n; ++i)
t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
#else
for(size_t i = 0; i < b1->n; ++i)
t1->m[i + i*b1->n] = 1;
for(size_t i = 0; i < b2->n; ++i)
t2->m[i + i*b2->n] = 1;
#endif
const cart3_t pp1 = {1, 2, 0}, pp2 = {1, 2, 3}, pp3 = {0.1, 2, 0};
const cart3_t pp1 = {0, 0, 1}, pp2 = {0,0, 2}, pp3 = {0,0 , 0};
qpms_tmatrix_t * tmlist[] = {t1, t2};
qpms_particle_tid_t plist[] = {{pp1, 0}, {pp2, 0}, {pp3, 1}};
@ -58,7 +65,7 @@ int main()
protoss.p = plist;
protoss.p_count=3;
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, D4h);
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, D3h);
printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
(int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,

105
tests/sss1.c Normal file
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@ -0,0 +1,105 @@
// c99 -g -I.. ss_syms_packs.c staticgroups.c ../qpms/scatsystem.c ../qpms/vswf.c ../qpms/error.c ../qpms/translations.c ../qpms/symmetries.c ../qpms/legendre.c ../qpms/gaunt.c ../qpms/wigner.c -lm -lgsl -lblas -llapacke
typedef int qpms_gmi_t;// There is something wrong in the includes, apparently.
#include <qpms/qpms_types.h>
#include <qpms/scatsystem.h>
#include <stdlib.h>
#include <qpms/vswf.h>
#include <qpms/indexing.h>
#include <stdio.h>
#include "staticgroups.h"
const qpms_finite_group_t *D3h = &QPMS_FINITE_GROUP_D3h;
const qpms_finite_group_t *C4v = &QPMS_FINITE_GROUP_C4v;
const qpms_finite_group_t *TRIVG = &QPMS_FINITE_GROUP_trivial_g;
const qpms_finite_group_t *C2v = &QPMS_FINITE_GROUP_C2v;
const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
double uniform_random(double min, double max) {
double random_value = min + (max-min)*(double)rand()/RAND_MAX;
return random_value;
}
int main()
{
srand(666);
#if 0
qpms_vswf_set_spec_t
*b1 = qpms_vswf_set_spec_from_lMax(1,QPMS_NORMALISATION_POWER_CS),
*b2 = qpms_vswf_set_spec_from_lMax(2,QPMS_NORMALISATION_POWER_CS);
#else
// Only electric waves
qpms_vswf_set_spec_t *b1 = qpms_vswf_set_spec_init(),
*b2 = qpms_vswf_set_spec_init();
b1->norm = b2-> norm = QPMS_NORMALISATION_POWER_CS;
for(qpms_l_t l = 1; l <= 1; ++l)
for (qpms_m_t m = -l; m <= l; ++m)
qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
for(qpms_l_t l = 1; l <= 1; ++l)
for (qpms_m_t m = -l; m <= l; ++m)
qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
#endif
qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
#if 0
// Random diagonal T-matrices
for(size_t i = 0; i < b1->n; ++i)
t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
for(size_t i = 0; i < b2->n; ++i)
t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
#else
for(size_t i = 0; i < b1->n; ++i)
t1->m[i + i*b1->n] = 1;
for(size_t i = 0; i < b2->n; ++i)
t2->m[i + i*b2->n] = 1;
#endif
const cart3_t pp1 = {1, 1, 0};
qpms_tmatrix_t * tmlist[] = {t1, t2};
qpms_particle_tid_t plist[] = {{pp1, 0}};
qpms_scatsys_t protoss;
protoss.tm = tmlist;
protoss.tm_count=2;
protoss.p = plist;
protoss.p_count=1;
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, D2h);
printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
(int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
(int)ss->orbit_type_count);
const double k = 1.7;
complex double *S_full = qpms_scatsys_build_translation_matrix_full(
NULL, ss, k);
complex double *S_packed[ss->sym->nirreps];
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri)
S_packed[iri] = qpms_scatsys_irrep_pack_matrix(NULL,
S_full, ss, iri);
complex double *S_recfull = qpms_scatsys_irrep_unpack_matrix(NULL,
S_packed[0], ss, 0, false);
for (qpms_iri_t iri = 1; iri < ss->sym->nirreps; ++iri)
qpms_scatsys_irrep_unpack_matrix(S_recfull, S_packed[iri],
ss, iri, true);
double maxerr = 0;
for (size_t i = 0; i < ss->fecv_size; ++i) {
double err = cabs(S_full[i] - S_recfull[i]);
maxerr = (err > maxerr) ? err : maxerr;
}
printf("maxerr: %lg\n", maxerr);
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) free(S_packed[iri]);
free(S_full);
qpms_scatsys_free(ss);
qpms_tmatrix_free(t1);
qpms_tmatrix_free(t2);
qpms_vswf_set_spec_free(b1);
qpms_vswf_set_spec_free(b2);
return 0;
}

105
tests/sss2.c Normal file
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@ -0,0 +1,105 @@
// c99 -g -I.. ss_syms_packs.c staticgroups.c ../qpms/scatsystem.c ../qpms/vswf.c ../qpms/error.c ../qpms/translations.c ../qpms/symmetries.c ../qpms/legendre.c ../qpms/gaunt.c ../qpms/wigner.c -lm -lgsl -lblas -llapacke
typedef int qpms_gmi_t;// There is something wrong in the includes, apparently.
#include <qpms/qpms_types.h>
#include <qpms/scatsystem.h>
#include <stdlib.h>
#include <qpms/vswf.h>
#include <qpms/indexing.h>
#include <stdio.h>
#include "staticgroups.h"
const qpms_finite_group_t *D3h = &QPMS_FINITE_GROUP_D3h;
const qpms_finite_group_t *C4v = &QPMS_FINITE_GROUP_C4v;
const qpms_finite_group_t *TRIVG = &QPMS_FINITE_GROUP_trivial_g;
const qpms_finite_group_t *C2v = &QPMS_FINITE_GROUP_C2v;
const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
double uniform_random(double min, double max) {
double random_value = min + (max-min)*(double)rand()/RAND_MAX;
return random_value;
}
int main()
{
srand(666);
#if 0
qpms_vswf_set_spec_t
*b1 = qpms_vswf_set_spec_from_lMax(1,QPMS_NORMALISATION_POWER_CS),
*b2 = qpms_vswf_set_spec_from_lMax(2,QPMS_NORMALISATION_POWER_CS);
#else
// Only electric waves
qpms_vswf_set_spec_t *b1 = qpms_vswf_set_spec_init(),
*b2 = qpms_vswf_set_spec_init();
b1->norm = b2-> norm = QPMS_NORMALISATION_POWER_CS;
for(qpms_l_t l = 1; l <= 1; ++l)
for (qpms_m_t m = -l; m <= l; ++m)
qpms_vswf_set_spec_append(b1, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
for(qpms_l_t l = 1; l <= 1; ++l)
for (qpms_m_t m = -l; m <= l; ++m)
qpms_vswf_set_spec_append(b2, qpms_tmn2uvswfi(QPMS_VSWF_ELECTRIC, m, l));
#endif
qpms_tmatrix_t *t1 = qpms_tmatrix_init(b1);
qpms_tmatrix_t *t2 = qpms_tmatrix_init(b2);
#if 0
// Random diagonal T-matrices
for(size_t i = 0; i < b1->n; ++i)
t1->m[i + i*b1->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
for(size_t i = 0; i < b2->n; ++i)
t2->m[i + i*b2->n] = uniform_random(-1,1) + I*uniform_random(-1,1);
#else
for(size_t i = 0; i < b1->n; ++i)
t1->m[i + i*b1->n] = 1;
for(size_t i = 0; i < b2->n; ++i)
t2->m[i + i*b2->n] = 1;
#endif
const cart3_t pp1 = {0, 0, 1};
qpms_tmatrix_t * tmlist[] = {t1, t2};
qpms_particle_tid_t plist[] = {{pp1, 0}};
qpms_scatsys_t protoss;
protoss.tm = tmlist;
protoss.tm_count=2;
protoss.p = plist;
protoss.p_count=1;
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, D2h);
printf("p_count: %d, tm_count: %d, nirreps: %d, orbit_type_count: %d\n",
(int)ss->p_count, (int)ss->tm_count, (int)ss->sym->nirreps,
(int)ss->orbit_type_count);
const double k = 1.7;
complex double *S_full = qpms_scatsys_build_translation_matrix_full(
NULL, ss, k);
complex double *S_packed[ss->sym->nirreps];
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri)
S_packed[iri] = qpms_scatsys_irrep_pack_matrix(NULL,
S_full, ss, iri);
complex double *S_recfull = qpms_scatsys_irrep_unpack_matrix(NULL,
S_packed[0], ss, 0, false);
for (qpms_iri_t iri = 1; iri < ss->sym->nirreps; ++iri)
qpms_scatsys_irrep_unpack_matrix(S_recfull, S_packed[iri],
ss, iri, true);
double maxerr = 0;
for (size_t i = 0; i < ss->fecv_size; ++i) {
double err = cabs(S_full[i] - S_recfull[i]);
maxerr = (err > maxerr) ? err : maxerr;
}
printf("maxerr: %lg\n", maxerr);
for (qpms_iri_t iri = 0; iri < ss->sym->nirreps; ++iri) free(S_packed[iri]);
free(S_full);
qpms_scatsys_free(ss);
qpms_tmatrix_free(t1);
qpms_tmatrix_free(t2);
qpms_vswf_set_spec_free(b1);
qpms_vswf_set_spec_free(b2);
return 0;
}