use primed function for dipole

ichor_core/ichor/core/multipoles/dipole.py

@@ -3,6 +3,7 @@
 import numpy as np
 
 from ichor.core.common.constants import coulombbohr_to_debye
+from ichor.core.multipoles.primed_functions import mu_prime
 
 # links to papers relating to dipole moment origin change
 # https://doi.org/10.1021/jp067922u
@@ -105,7 +106,7 @@ def dipole_one_term_general_expression(
     :returns: The x,y or z component of the dipole moment as seen from a new origin.
     """
 
-    mu_alpha_disp = dipole[alpha] + displacement_vector[alpha] * monopole
+    mu_alpha_disp = dipole[alpha] + mu_prime(alpha, displacement_vector) * monopole
 
     return mu_alpha_disp
 

ichor_core/ichor/core/multipoles/hexadecapole.py

@@ -4,6 +4,12 @@
 import numpy as np
 from ichor.core.common import constants
 from ichor.core.common.arith import kronecker_delta
+from ichor.core.multipoles.primed_functions import (
+    mu_prime,
+    omega_prime,
+    phi_prime,
+    theta_prime,
+)
 
 
 def rotate_hexadecapole(
@@ -275,74 +281,6 @@ def hexadecapole_nontraceless_to_traceless(hexadecapole_tensor: np.ndarray):
     return hexadecapole_tensor - tensor_to_subtract
 
 
-def mu_prime(alpha, displacement_vector):
-
-    return displacement_vector[alpha]
-
-
-def theta_prime(alpha, beta, displacement_vector):
-
-    norm = np.linalg.norm(displacement_vector)
-    displacement_alpha = displacement_vector[alpha]
-    displacement_beta = displacement_vector[beta]
-
-    return 0.5 * (
-        3 * displacement_alpha * displacement_beta
-        - norm**2 * kronecker_delta(alpha, beta)
-    )
-
-
-def omega_prime(alpha, beta, gamma, displacement_vector):
-
-    norm = np.linalg.norm(displacement_vector)
-    displacement_alpha = displacement_vector[alpha]
-    displacement_beta = displacement_vector[beta]
-    displacement_gamma = displacement_vector[gamma]
-
-    return 0.5 * (
-        5 * displacement_alpha * displacement_beta * displacement_gamma
-        - norm**2
-        * (
-            displacement_alpha * kronecker_delta(beta, gamma)
-            + displacement_beta * kronecker_delta(alpha, gamma)
-            + displacement_gamma * kronecker_delta(alpha, beta)
-        )
-    )
-
-
-def phi_prime(alpha, beta, gamma, chi, displacement_vector):
-
-    norm = np.linalg.norm(displacement_vector)
-    displacement_alpha = displacement_vector[alpha]
-    displacement_beta = displacement_vector[beta]
-    displacement_gamma = displacement_vector[gamma]
-    displacement_chi = displacement_vector[chi]
-
-    return 0.125 * (
-        35
-        * displacement_alpha
-        * displacement_beta
-        * displacement_gamma
-        * displacement_chi
-        - 5
-        * norm**2
-        * (
-            displacement_gamma * displacement_chi * kronecker_delta(alpha, beta)
-            + displacement_beta * displacement_gamma * kronecker_delta(alpha, chi)
-            + displacement_beta * displacement_chi * kronecker_delta(alpha, gamma)
-            + displacement_alpha * displacement_chi * kronecker_delta(beta, gamma)
-            + displacement_alpha * displacement_beta * kronecker_delta(gamma, chi)
-            + displacement_alpha * displacement_gamma * kronecker_delta(beta, chi)
-        )
-        + norm**4
-        * (
-            kronecker_delta(alpha, beta) * kronecker_delta(gamma, chi)
-            + kronecker_delta(alpha, gamma) * kronecker_delta(beta, chi)
-            + kronecker_delta(alpha, chi) * kronecker_delta(beta, gamma)
-        )
-    )
-
-
 def f3(
     alpha: int,
     beta: int,

ichor_core/ichor/core/multipoles/primed_functions.py

@@ -0,0 +1,73 @@
+import numpy as np
+from ichor.core.common.arith import kronecker_delta
+
+# impmenentations of the prime functions which are used in the conversions of
+# all the multipole moments
+
+
+def mu_prime(alpha, displacement_vector):
+
+    return displacement_vector[alpha]
+
+
+def theta_prime(alpha, beta, displacement_vector):
+
+    norm = np.linalg.norm(displacement_vector)
+    displacement_alpha = displacement_vector[alpha]
+    displacement_beta = displacement_vector[beta]
+
+    return 0.5 * (
+        3 * displacement_alpha * displacement_beta
+        - norm**2 * kronecker_delta(alpha, beta)
+    )
+
+
+def omega_prime(alpha, beta, gamma, displacement_vector):
+
+    norm = np.linalg.norm(displacement_vector)
+    displacement_alpha = displacement_vector[alpha]
+    displacement_beta = displacement_vector[beta]
+    displacement_gamma = displacement_vector[gamma]
+
+    return 0.5 * (
+        5 * displacement_alpha * displacement_beta * displacement_gamma
+        - norm**2
+        * (
+            displacement_alpha * kronecker_delta(beta, gamma)
+            + displacement_beta * kronecker_delta(alpha, gamma)
+            + displacement_gamma * kronecker_delta(alpha, beta)
+        )
+    )
+
+
+def phi_prime(alpha, beta, gamma, chi, displacement_vector):
+
+    norm = np.linalg.norm(displacement_vector)
+    displacement_alpha = displacement_vector[alpha]
+    displacement_beta = displacement_vector[beta]
+    displacement_gamma = displacement_vector[gamma]
+    displacement_chi = displacement_vector[chi]
+
+    return 0.125 * (
+        35
+        * displacement_alpha
+        * displacement_beta
+        * displacement_gamma
+        * displacement_chi
+        - 5
+        * norm**2
+        * (
+            displacement_gamma * displacement_chi * kronecker_delta(alpha, beta)
+            + displacement_beta * displacement_gamma * kronecker_delta(alpha, chi)
+            + displacement_beta * displacement_chi * kronecker_delta(alpha, gamma)
+            + displacement_alpha * displacement_chi * kronecker_delta(beta, gamma)
+            + displacement_alpha * displacement_beta * kronecker_delta(gamma, chi)
+            + displacement_alpha * displacement_gamma * kronecker_delta(beta, chi)
+        )
+        + norm**4
+        * (
+            kronecker_delta(alpha, beta) * kronecker_delta(gamma, chi)
+            + kronecker_delta(alpha, gamma) * kronecker_delta(beta, chi)
+            + kronecker_delta(alpha, chi) * kronecker_delta(beta, gamma)
+        )
+    )