diff options
| author | Thomas White <taw@physics.org> | 2019-08-15 16:39:10 +0200 |
|---|---|---|
| committer | Thomas White <taw@physics.org> | 2019-08-22 17:03:28 +0200 |
| commit | 0b8430c5401803690c8ca659b533d0b1d3b022e0 (patch) | |
| tree | b7671e1686b7cdce111cb40358add2b92b896fa9 /tests/cellcompare_check.c | |
| parent | da13e5c05e0762860df003812991c43225d7d379 (diff) | |
Working Niggli reduction
Diffstat (limited to 'tests/cellcompare_check.c')
| -rw-r--r-- | tests/cellcompare_check.c | 15 |
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); |