add individual contributions to report

ICAMS · Oct 23, 2024 · 2c9a373 · 2c9a373
1 parent a6f1f43
commit 2c9a373
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Showing 2 changed files with 10 additions and 4 deletions.
diff --git a/calphy/integrators.py b/calphy/integrators.py
@@ -470,7 +470,8 @@ def get_einstein_crystal_fe(
     calc,
     vol, 
     k, 
-    cm_correction=True):
+    cm_correction=True,
+    return_contributions=False):
     """
     Get the free energy of einstein crystal
 
@@ -549,6 +550,8 @@ def get_einstein_crystal_fe(
         F_cm = 0
 
     F_tot = F_e - F_cm
+    if return_contributions:
+        return F_e, -F_cm
     return F_tot
 
 #--------------------------------------------------------------------

diff --git a/calphy/solid.py b/calphy/solid.py
@@ -516,17 +516,20 @@ def thermodynamic_integration(self):
         Calculates the final work, energy dissipation and free energy by
         matching with Einstein crystal
         """
-        f1 = get_einstein_crystal_fe(
+        fe, fcm = get_einstein_crystal_fe(
             self.calc,  
             self.vol, 
-            self.k)
+            self.k,
+            return_contributions=True)
 
         w, q, qerr = find_w(self.simfolder, 
             self.calc,
             full=True, 
             solid=True)
 
-        self.fref = f1
+        self.fref = fe + fcm
+        self.feinstein = fe
+        self.fcm = fcm
         self.w = w
         self.ferr = qerr