Include changes introduced in #140

Author: leila-pujal

tests/test_libcint.py

@@ -76,48 +76,42 @@ def test_integral(basis, atsyms, atcoords, coord_type, integral):
 
     basis_dict = parse_nwchem(find_datafile(basis))
 
-    atsyms = ["H", "He"]
-
-    atcoords = np.array([[0., 0., 0.], [0.8, 0., 0.]]) / 0.5291772083
-
-    gbasis = make_contractions(basis_dict, atsyms, atcoords)
-    gbasis_olp = overlap_integral(gbasis, coord_type="cartesian")
-    py_basis = make_contractions(basis_dict, atsyms, atcoords)
+    py_basis = make_contractions(basis_dict, atsyms, atcoords, coord_types=coord_type)
 
     lc_basis = CBasis(py_basis, atsyms, atcoords, coord_type=coord_type)
 
     if integral == "overlap":
-        py_int = overlap_integral(py_basis, coord_type=coord_type)
+        py_int = overlap_integral(py_basis)
         npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn))
         lc_int = lc_basis.overlap()
         npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn))
 
     elif integral == "kinetic_energy":
-        py_int = kinetic_energy_integral(py_basis, coord_type=coord_type)
+        py_int = kinetic_energy_integral(py_basis)
         npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn))
         lc_int = lc_basis.kinetic_energy()
         npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn))
 
     elif integral == "nuclear_attraction":
-        py_int = nuclear_electron_attraction_integral(py_basis, atcoords, atnums, coord_type=coord_type)
+        py_int = nuclear_electron_attraction_integral(py_basis, atcoords, atnums)
         npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn))
         lc_int = lc_basis.nuclear_attraction()
         npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn))
 
     elif integral == "angular_momentum":
-        py_int = angular_momentum_integral(py_basis, coord_type=coord_type)
+        py_int = angular_momentum_integral(py_basis)
         npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn, 3))
         lc_int = lc_basis.angular_momentum(origin=np.zeros(3))
         npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn, 3))
 
     elif integral == "momentum":
-        py_int = momentum_integral(py_basis, coord_type=coord_type)
+        py_int = momentum_integral(py_basis)
         npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn, 3))
         lc_int = lc_basis.momentum(origin=np.zeros(3))
         npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn, 3))
 
     elif integral == "electron_repulsion":
-        py_int = electron_repulsion_integral(py_basis, coord_type=coord_type)
+        py_int = electron_repulsion_integral(py_basis)
         npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn, lc_basis.nbfn, lc_basis.nbfn))
         lc_int = lc_basis.electron_repulsion()
         npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn, lc_basis.nbfn, lc_basis.nbfn))
@@ -126,7 +120,7 @@ def test_integral(basis, atsyms, atcoords, coord_type, integral):
         charge_coords = np.asarray([[2., 2., 2.], [-3., -3., -3.], [-1., 2., -3.]])
         charges = np.asarray([1., 0.666, -3.1415926])
         for i in range(1, len(charges) + 1):
-            py_int = point_charge_integral(py_basis, charge_coords[:i], charges[:i], coord_type=coord_type)
+            py_int = point_charge_integral(py_basis, charge_coords[:i], charges[:i])
             npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn, i))
             lc_int = lc_basis.point_charge(charge_coords[:i], charges[:i])
             npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn, i))
@@ -143,7 +137,7 @@ def test_integral(basis, atsyms, atcoords, coord_type, integral):
                              [1, 1, 0],
                              [1, 0, 1],
                              [0, 1, 1]])
-        py_int = moment_integral(py_basis, origin, orders, coord_type=coord_type)
+        py_int = moment_integral(py_basis, origin, orders)
         npt.assert_array_equal(py_int.shape, (lc_basis.nbfn, lc_basis.nbfn, len(orders)))
         lc_int = lc_basis.moment(orders, origin=origin)
         npt.assert_array_equal(lc_int.shape, (lc_basis.nbfn, lc_basis.nbfn, len(orders)))