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

Macro-driven sss2.c test 

Former-commit-id: 493a2c0c5a1149f57752241077d57985cfe9ca69
This commit is contained in:
Marek Nečada 2019-03-12 21:47:01 +02:00
parent 6f66ddc845
commit 208e05d811
1 changed files with 20 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

24
tests/sss2.c
View File

@ -1,4 +1,4 @@
// 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
// c99 -g -DZLINE -DDAGRUP=D3h -DDUMP_PARTICLE_POSITIONS -DDUMP_ORBIT_ACTION -DDUMP_PROJECTORMATRIX -DDUMP_ACTIONMATRIX -I.. sss2.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>
@ -12,8 +12,16 @@ 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 *C2 = &QPMS_FINITE_GROUP_C2;
const qpms_finite_group_t *C4 = &QPMS_FINITE_GROUP_C4;
const qpms_finite_group_t *D2h = &QPMS_FINITE_GROUP_D2h;
const qpms_finite_group_t *D4h = &QPMS_FINITE_GROUP_D4h;
const qpms_finite_group_t *x_and_z_flip = &QPMS_FINITE_GROUP_x_and_z_flip;
const qpms_finite_group_t *y_and_z_flip = &QPMS_FINITE_GROUP_y_and_z_flip;
#ifndef DAGRUP
#define DAGRUP D4h
#endif
double uniform_random(double min, double max) {
double random_value = min + (max-min)*(double)rand()/RAND_MAX;
@ -23,7 +31,7 @@ double uniform_random(double min, double max) {
int main()
{
srand(666);
#if 1
#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);
@ -55,8 +63,16 @@ int main()
t2->m[i + i*b2->n] = 1;
#endif
const cart3_t pp1 = {0, 0, 1};
#ifdef YLINE
const cart3_t pp1 = {0, 1.1, 0};
const cart3_t pp2 = {0, 1.4, 0};
#elif defined XLINE
const cart3_t pp1 = {1.1, 0, 0};
const cart3_t pp2 = {1.4, 0, 0};
#else
const cart3_t pp1 = {0, 0, 1.1};
const cart3_t pp2 = {0, 0, 1.4};
#endif
const cart3_t pp3 = {0, 0, 0};
qpms_tmatrix_t * tmlist[] = {t1, t2};
qpms_particle_tid_t plist[] = {{pp1, 0}, {pp2, 1}, {pp3, 1}};
@ -67,7 +83,7 @@ int main()
protoss.p = plist;
protoss.p_count=sizeof(plist)/sizeof(qpms_particle_tid_t);
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, C4v);
qpms_scatsys_t *ss = qpms_scatsys_apply_symmetry(&protoss, DAGRUP);
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,