Reproducing #92 on this new history, originally c/o @M0hsend

pyxem · Aug 27, 2020 · 3370c29 · 3370c29
1 parent 0db8c44
commit 3370c29
Showing 1 changed file with 3 additions and 7 deletions.
diff --git a/diffsims/utils/discretise_utils.py b/diffsims/utils/discretise_utils.py
@@ -640,8 +640,6 @@ def _precomp_atom(a, b, d, pw, ZERO, dtype=FTYPE):
             for i in range(a.size)
         )
         Rmax = 0.1
-        #         while f(Rmax) <= ZERO * f(0):
-        #             Rmax /= 2
         while f(Rmax) >= ZERO * f(0):
             Rmax *= 1.1
         h = max(Rmax / 500, max(d) / 10)
@@ -670,8 +668,6 @@ def f(i, j, x):
                 if d[j] == 0:
                     Rmax[i, j] = 1e5
                     continue
-                #                 while f(i, j, Rmax[i, j]) < ZERO * f(i, j, 0):
-                #                     Rmax[i, j] /= 2
                 while f(i, j, Rmax[i, j]) > ZERO * f(i, j, 0):
                     Rmax[i, j] *= 1.1
                     L = max(L, Rmax[i, j] / h[j] + 2)
@@ -1031,7 +1027,7 @@ def get_discretisation(
             ),
         ),
         (
-            "A1",
+            "Al",
             (
                 (0.1165, 0.1295),
                 (0.5504, 1.2619),
@@ -1071,7 +1067,7 @@ def get_discretisation(
             ),
         ),
         (
-            "CI",
+            "Cl",
             (
                 (0.0799, 0.0694),
                 (0.3891, 0.6443),
@@ -1711,7 +1707,7 @@ def get_discretisation(
             ),
         ),
         (
-            "T1",
+            "Tl",
             (
                 (0.3511, 0.0672),
                 (1.5489, 0.6522),