fix

src/hwave/solver/uhfr.py

@@ -59,6 +59,77 @@ def _transform_interall(self, ham_info):
         """
         return ham_info
 
+    def _calc_hartree(self):
+        """Calculate Hartree terms in the Hamiltonian.
+        
+        Calculates the diagonal Hartree terms in the Hamiltonian by iterating through
+        interaction parameters and adding contributions to Ham_tmp and Ham_trans_tmp.
+        
+        Parameters
+        ----------
+        None
+        
+        Returns
+        -------
+        None
+            Updates self.Ham_tmp and self.Ham_trans_tmp arrays
+        """
+        site = np.zeros(4, dtype=np.int32)
+        for site_info, value in self.param_ham.items():
+            for i in range(4):
+                site[i] = site_info[2 * i] + site_info[2 * i + 1] * self.Nsize
+            # Diagonal Fock term
+            self.Ham_tmp[site[0]][site[1]][site[2]][site[3]] += value
+            self.Ham_tmp[site[2]][site[3]][site[0]][site[1]] += value
+            if site[1] == site[2]:
+                self.Ham_trans_tmp[site[1]][site[2]] += value
+        pass
+
+    def _calc_fock(self):
+        """Calculate Fock exchange terms in the Hamiltonian.
+        
+        Calculates the off-diagonal Fock exchange terms in the Hamiltonian by iterating
+        through interaction parameters and adding contributions to Ham_tmp.
+        
+        Parameters
+        ----------
+        None
+        
+        Returns
+        -------
+        None
+            Updates self.Ham_tmp array
+        """
+        site = np.zeros(4,dtype=np.int32)
+        for site_info, value in self.param_ham.items():
+            for i in range(4):
+                site[i] = site_info[2 * i] + site_info[2 * i + 1] * self.Nsize
+            # OffDiagonal Fock term
+            self.Ham_tmp[site[0]][site[3]][site[2]][site[1]] -= value
+            self.Ham_tmp[site[2]][site[1]][site[0]][site[3]] -= value
+        pass
+
+    def get_ham(self, type):
+        """Get the Hamiltonian matrices.
+        
+        Calculates and returns the Hartree and Fock terms of the Hamiltonian.
+        
+        Parameters
+        ----------
+        type : str
+            Type of calculation - either "hartree" or "hartreefock"
+            
+        Returns
+        -------
+        tuple of ndarray
+            (Ham_tmp, Ham_trans_tmp) containing the Hamiltonian matrices
+        """
+        self._calc_hartree()
+        if type == "hartreefock":
+            self._calc_fock()
+        return self.Ham_tmp, self.Ham_trans_tmp
+
+
     def _check_range(self):
         """Check that site indices are within valid range."""
         err = 0