Changed meaning of parameter ace cutoff factor.

Author: RandomDefaultUser

mala/common/parameters.py

@@ -554,7 +554,7 @@ def __init__(self):
         self.minterpy_lp_norm = 2
 
         # Everything pertaining to the ACE descriptors.
-        self.ace_cutoff = None
+        self.ace_cutoff_factor = 2.0
 
         # Many body orders
         self.ace_included_expansion_ranks = [1, 2, 3]
@@ -584,8 +584,8 @@ def __init__(self):
 
         # Other value could be "wigner3j".
         self.ace_coupling_coefficients_type = "clebsch_gordan"
-        
-        # TODO: Implement a check in the ace.py class, so that symbols 
+
+        # TODO: Implement a check in the ace.py class, so that symbols
         # are recomputed if a larger lmax is requested.
         self.ace_coupling_coefficients_maximum_l = 12
 
@@ -639,19 +639,30 @@ def bispectrum_cutoff(self, value):
         self.atomic_density_cutoff = value
 
     @property
-    def ace_cutoff(self):
+    def ace_cutoff_factor(self):
         """
-        Cutoff radius for ACE descriptor calculation.
+        Cutoff radius factor for ACE descriptor calculation.
 
-        May be dynamically increased during descriptor calculation
-        (MALA will notify you, if this is necessary)
+        This is NOT a cutoff radius itself. Rather, ACE computes on cutoff
+        radius for every bond between element types (with grid points counting
+        as an element type). These cutoff radii are then multiplied by this
+        factor to get the actual cutoff radii. This factor is a global factor,
+        and by default 2.0. Chage it carefully, since changing it may lead to
+        an increase in computation time.
         """
         return self._ace_cutoff
 
-    @ace_cutoff.setter
-    def ace_cutoff(self, value):
-        self._ace_cutoff = value
-        self.atomic_density_cutoff = value
+    @ace_cutoff_factor.setter
+    def ace_cutoff_factor(self, value):
+        if value <= 0.0:
+            printout(
+                "ACE cutoff factor must be larger than 0.0, defaulting"
+                " to 2.0.",
+                min_verbosity=0,
+            )
+            self._ace_cutoff = 2.0
+        else:
+            self._ace_cutoff = value
 
     @property
     def bispectrum_switchflag(self):

mala/descriptors/ace.py

@@ -243,25 +243,10 @@ def __calculate_lammps(self, outdir, **kwargs):
         if self.couplings_yace_file is None:
             self.couplings_yace_file = self._calculate_coupling_coeffs()
 
-        # Check the cutoff radius, i.e., compare that the user choice
-        # is not too small compared to those requird by ACE.
-
-        # TODO: Not self.parameters.ace_cutoff will be passed to LAMMPS,
-        # but rather self._maximum_cutoff_factor.
-        # It is only used for the pair_style command in the LAMMPS input file.
-        if self.parameters.ace_cutoff < self._maximum_cutoff_factor:
-            printout(
-                "One or more automatically generated ACE cutoff radii is "
-                "larger than the input cutoff radius. Updating input cutoff "
-                "radius stored in parameters.descriptors.ace_cutoff "
-                "accordingly."
-            )
-            self.parameters.ace_cutoff = self._maximum_cutoff_factor
-
         # Create LAMMPS instance.
         lammps_dict = {
             "ace_coeff_file": self.couplings_yace_file,
-            "rcutfac": self.parameters.ace_cutoff,
+            "rcutfac": self._maximum_cutoff_factor,
         }
         for idx, element in enumerate(sorted(list(set(self._atoms.numbers)))):
             lammps_dict["mass" + str(idx + 1)] = atomic_masses[element]
@@ -431,8 +416,6 @@ def _calculate_bonds_and_cutoff(self):
             lmb_default,
         ) = self.__default_settings()
 
-        # TODO: Scale _cutoff_factors by * self.parameters.ace_cutoff
-        # Make self.parameters.ace_cutoff 1.0 by default
         self._cutoff_factors = [float(k) for k in rc_default.split()[2:]]
         self._maximum_cutoff_factor = np.max(self._cutoff_factors)
         self.__lambdas = [float(k) for k in lmb_default.split()[2:]]
@@ -651,7 +634,7 @@ def __default_settings(self):
                 rcmini
             ) * 0.25  # 1/4 of shortest ionic bond length
             rc_range[bond] = [rcmini, rcmaxi]
-            rc_def[bond] = defaultri * self.parameters.ace_nshell
+            rc_def[bond] = defaultri * self.parameters.ace_cutoff_factor
             rin_def[bond] = defaultrcinner
         # shift = ( max(rc_def.values()) - min(rc_def.values())  )/2
         shift = np.std(list(rc_def.values()))

mala/descriptors/acelib/ace_potential.py

@@ -157,16 +157,6 @@ def __init__(
             with open(self.__manual_labels, "r") as readjson:
                 labdata = json.load(readjson)
             nulst_1 = [list(ik) for ik in list(labdata.values())]
-
-        # TODO: This was for compatability to old ACE potentials, and is
-        # no longer needed.
-        # If I am not mistaken, then this option is currently incomplete.
-        # I have commented it out, while also for now removing the option
-        # that relied on FitSNAP, because we do not want to ship MALA with
-        # FitSNAP as a requirement at the moment.
-        # elif self.b_basis == "ysg_x_so3":
-        #
-        #     nulst_1 = []
         else:
             nulst_1 = []
             for rank in self.__ranks: