Options

gext/main.py

@@ -23,6 +23,7 @@ class Extrapolator:
             "nsteps": 6,
             "descriptor": "distance",
             "fitting": "leastsquare",
+            "allow_partially_filled": True,
         }
 
         self.nelectrons = nelectrons
@@ -95,7 +96,10 @@ class Extrapolator:
     def guess(self, coords: np.ndarray, overlap = None) -> np.ndarray:
         """Get a new electronic density to be used as a guess."""
 
-        n = min(self.options["nsteps"], self.descriptors.count)
+        if self.options["allow_partially_filled"]:
+            n = min(self.options["nsteps"], self.descriptors.count)
+        else:
+            n = self.options["nsteps"]
 
         prev_descriptors = self.descriptors.get(n)
         descriptor = self._compute_descriptor(coords)