Add ace potential to finish generation of coupling coefficients

Co-authored-by: James Goff <goffjimmy1@gmail.com>

mala/common/parameters.py

@@ -371,7 +371,9 @@ def __init__(self):
         self.ace_ranks = [1, 2, 3]
         self.ace_nmax = [6, 2, 2]
         self.ace_lmax = [0, 2, 2]
+        self.ace_nradbase = max(self.ace_nmax)
         self.ace_lmin = [0, 0, 0]
+        self.ace_reference_ens = [0.0, 0.0]
 
         self.ace_nshell = 2.0
         self.ace_apply_shift = False

mala/descriptors/__init__.py

@@ -5,3 +5,4 @@
 from .descriptor import Descriptor
 from .minterpy_descriptors import MinterpyDescriptors
 from .ace import ACE
+from .ace_potential import AcePot

mala/descriptors/ace.py

@@ -15,6 +15,7 @@
 from mala.common.parallelizer import printout
 from mala.descriptors.lammps_utils import extract_compute_np
 from mala.descriptors.descriptor import Descriptor
+from mala.descriptors.ace_potential import AcePot
 import mala.descriptors.ace_coupling_utils as acu
 import mala.descriptors.wigner_coupling as wigner_coupling
 import mala.descriptors.cg_coupling as cg_coupling
@@ -522,6 +523,26 @@ def calculate_coupling_coeffs(self):
 
         limit_nus = self.calc_limit_nus()
 
+        # permutation symmetry adapted ACE labels
+        Apot = AcePot(
+            self.parameters.ace_elements,
+            self.parameters.ace_reference_ens,
+            self.parameters.ace_ranks,
+            self.parameters.ace_nmax,
+            self.parameters.ace_lmax,
+            self.parameters.ace_nradbase,
+            rcutfac,
+            lmbda,
+            rcinner,
+            drcinner,
+            lmin=self.parameters.ace_lmin,
+            **{"input_nus": limit_nus, "ccs": ccs[self.parameters.ace_M_R]}
+        )
+        Apot.write_pot("coupling_coefficients_fullbasis")
+
+        Apot.set_funcs(nulst=limit_nus, muflg=True, print_0s=True)
+        Apot.write_pot("coupling_coefficients")
+
     def calc_limit_nus(self):
         ranked_chem_nus = []
         for ind, rank in enumerate(self.parameters.ace_ranks):