aboutsummaryrefslogtreecommitdiff
path: root/tests/cellcompare_check.c
diff options
context:
space:
mode:
authorThomas White <taw@physics.org>2019-08-15 16:39:10 +0200
committerThomas White <taw@physics.org>2019-08-22 17:03:28 +0200
commit0b8430c5401803690c8ca659b533d0b1d3b022e0 (patch)
treeb7671e1686b7cdce111cb40358add2b92b896fa9 /tests/cellcompare_check.c
parentda13e5c05e0762860df003812991c43225d7d379 (diff)
Working Niggli reduction
Diffstat (limited to 'tests/cellcompare_check.c')
-rw-r--r--tests/cellcompare_check.c15
1 files changed, 8 insertions, 7 deletions
diff --git a/tests/cellcompare_check.c b/tests/cellcompare_check.c
index 0e98276c..d0f51da5 100644
--- a/tests/cellcompare_check.c
+++ b/tests/cellcompare_check.c
@@ -207,8 +207,7 @@ static void yaro_test()
}
-extern IntegerMatrix *reduce_g6(double *g, double eps);
-extern void g6_components(double *g6, UnitCell *cell);
+extern IntegerMatrix *reduce_g6(struct g6 g, double eps);
int main(int argc, char *argv[])
{
@@ -222,7 +221,7 @@ int main(int argc, char *argv[])
yaro_test();
- cref = cell_new_from_parameters(3e-0, 5.196e-0, 2e-0,
+ cref = cell_new_from_parameters(3e-10, 5.196e-10, 2e-10,
deg2rad(103.9166666),
deg2rad(109.4666666),
deg2rad(134.8833333));
@@ -231,11 +230,13 @@ int main(int argc, char *argv[])
STATUS("The test cell:\n");
cell_print(cref);
- double g[6];
- g6_components(g, cref);
- STATUS("G6: %e %e %e %e %e %e\n", g[0], g[1], g[2], g[3], g[4], g[5]);
+ struct g6 g;
+ g = cell_get_G6(cref);
double eps = pow(cell_get_volume(cref), 1.0/3.0) * 1e-5;
- //eps = 1e-27;
+ eps = eps*eps;
+ //eps *= 100;
+ //g.A = 9.0e-20; g.B = 27.0e-20; g.C = 4.0e-20;
+ //g.D = -5.0e-20; g.E = -4.0e-20; g.F = -22.0e-20;
IntegerMatrix *M = reduce_g6(g, eps);
STATUS("The transformation to reduce:\n");
intmat_print(M);