removed dead code

nac/integrals/nonAdiabaticCoupling.py

@@ -4,7 +4,6 @@
 from functools import partial
 from multiprocessing import Pool
 import numpy as np
-
 # =============================> Internal modules <============================
 from nac.integrals.overlapIntegral import sijContracted
 from nac.integrals.multipoleIntegrals import createTupleXYZ_CGF
@@ -96,24 +95,3 @@ def chunkSij(xyz_cgfs0, xyz_cgfs1, dim, i):
 
     return xs
 
-
-def calcOverlapMtxSeq(cgfsN, r0, r1):
-    """
-    calculate the overlap matrix using the atomic basis at two
-    different geometries: R0 and R1.
-    """
-    xyz_cgfs0 = np.array(concat([createTupleXYZ_CGF(xs, cgss)
-                                 for xs, cgss in zip(r0, cgfsN)]))
-    xyz_cgfs1 = np.array(concat([createTupleXYZ_CGF(xs, cgss)
-                                 for xs, cgss in zip(r1, cgfsN)]))
-    dim = len(xyz_cgfs0)
-    xs = np.empty((dim, dim))
-
-    for i in range(dim):
-        for j in range(dim):
-            t1 = xyz_cgfs0[i]
-            t2 = xyz_cgfs1[j]
-            xs[i, j] = sijContracted(t1, t2)
-            # print(i, j, xs[i, j])
-    return xs
-

test/test_coupling.py

@@ -6,6 +6,7 @@
 from pymonad import curry
 from qmworks import run
 from qmworks.parsers import parse_string_xyz
+from utilsTest import try_to_remove
 
 import h5py
 import numpy as np
@@ -63,4 +64,7 @@ def test_lazy_coupling():
         expected = f5[path_coupling].value
         arr = f6[path_coupling].value
 
+    # remove the hdf5 file used for testing
+    try_to_remove(path_hdf5_test)
+
     assert is_antisymmetric(arr) and (np.sum(arr - expected) < 1.0e-8)