readability

qiskit_addon_dice_solver/dice_solver.py

@@ -126,37 +126,37 @@ def solve_fermion(
 
     # Set up the temp directory
     temp_dir = temp_dir or tempfile.gettempdir()
-    intermediate_dir = Path(tempfile.mkdtemp(prefix="dice_cli_files_", dir=temp_dir))
+    dice_dir = Path(tempfile.mkdtemp(prefix="dice_cli_files_", dir=temp_dir))
 
     # Write the integrals out as an FCI dump for Dice command line app
-    active_space_path = os.path.join(intermediate_dir, "fcidump.txt")
+    active_space_path = os.path.join(dice_dir, "fcidump.txt")
     num_orbitals = hcore.shape[0]
     tools.fcidump.from_integrals(
         active_space_path, hcore, eri, num_orbitals, (num_up + num_dn)
     )
 
     _write_input_files(
-        ci_strs,
-        active_space_path,
-        num_up,
-        num_dn,
-        num_configurations,
-        intermediate_dir,
-        spin_sq,
-        1,
+        addresses=ci_strs,
+        active_space_path=active_space_path,
+        num_up=num_up,
+        num_dn=num_dn,
+        num_configurations=num_configurations,
+        dice_dir=dice_dir,
+        spin_sq=spin_sq,
+        max_iter=1,
     )
 
-    # Navigate to temp dir and call Dice
-    _call_dice(intermediate_dir, mpirun_options)
+    # Navigate to dice dir and call Dice
+    _call_dice(dice_dir, mpirun_options)
 
     # Read outputs and convert outputs
     e_dice, sci_coefficients, avg_occupancies = _read_dice_outputs(
-        intermediate_dir, num_orbitals
+        dice_dir, num_orbitals
     )
 
     # Clean up the temp directory of intermediate files, if desired
     if clean_temp_dir:
-        shutil.rmtree(intermediate_dir)
+        shutil.rmtree(dice_dir)
 
     return (
         e_dice,
@@ -268,11 +268,11 @@ def solve_dice(
 
 
 def _read_dice_outputs(
-    temp_dir: str | Path, num_orbitals: int
+    dice_dir: str | Path, num_orbitals: int
 ) -> tuple[float, np.ndarray, np.ndarray]:
     """Calculate the estimated ground state energy and average orbitals occupancies from Dice outputs."""
     # Read in the avg orbital occupancies
-    spin1_rdm_dice = np.loadtxt(os.path.join(temp_dir, "spin1RDM.0.0.txt"), skiprows=1)
+    spin1_rdm_dice = np.loadtxt(os.path.join(dice_dir, "spin1RDM.0.0.txt"), skiprows=1)
     avg_occupancies = np.zeros(2 * num_orbitals)
     for i in range(spin1_rdm_dice.shape[0]):
         if spin1_rdm_dice[i, 0] == spin1_rdm_dice[i, 1]:
@@ -283,23 +283,23 @@ def _read_dice_outputs(
             )
 
     # Read in the estimated ground state energy
-    file_energy = open(os.path.join(temp_dir, "shci.e"), "rb")
+    file_energy = open(os.path.join(dice_dir, "shci.e"), "rb")
     bytestring_energy = file_energy.read(8)
     energy_dice = struct.unpack("d", bytestring_energy)[0]
 
     # Construct the SCI wavefunction coefficients from Dice output dets.bin
-    occs, amps = _read_wave_function_magnitudes(os.path.join(temp_dir, "dets.bin"))
+    occs, amps = _read_wave_function_magnitudes(os.path.join(dice_dir, "dets.bin"))
     addresses = _addresses_from_occupancies(occs)
     sci_coefficients = _construct_ci_vec_from_addresses_amplitudes(amps, addresses)
 
     return energy_dice, sci_coefficients, avg_occupancies
 
 
-def _call_dice(temp_dir: Path, mpirun_options: Sequence[str] | str | None) -> None:
-    """Navigate to the temp dir, invoke Dice, and navigate back."""
+def _call_dice(dice_dir: Path, mpirun_options: Sequence[str] | str | None) -> None:
+    """Navigate to the dice dir, invoke Dice, and navigate back."""
     script_dir = os.path.dirname(os.path.abspath(__file__))
     dice_path = os.path.join(script_dir, "bin", "Dice")
-    dice_log_path = os.path.join(temp_dir, "dice_solver_logfile.log")
+    dice_log_path = os.path.join(dice_dir, "dice_solver_logfile.log")
     if mpirun_options:
         if isinstance(mpirun_options, str):
             mpirun_options = [mpirun_options]
@@ -310,7 +310,7 @@ def _call_dice(temp_dir: Path, mpirun_options: Sequence[str] | str | None) -> No
     with open(dice_log_path, "w") as logfile:
         try:
             subprocess.run(
-                dice_call, cwd=temp_dir, stdout=logfile, stderr=logfile, check=True
+                dice_call, cwd=dice_dir, stdout=logfile, stderr=logfile, check=True
             )
         except subprocess.CalledProcessError as e:
             raise DiceExecutionError(
@@ -326,13 +326,13 @@ def _write_input_files(
     num_up: int,
     num_dn: int,
     num_configurations: int,
-    temp_dir: str | Path,
+    dice_dir: str | Path,
     spin_sq: float,
     max_iter: int,
 ) -> None:
-    """Prepare the Dice inputs in the temp directory."""
-    ### Move the FCI Dump to temp dir ###
-    shutil.copy(active_space_path, os.path.join(temp_dir, "fcidump.txt"))
+    """Prepare the Dice inputs in the specified directory."""
+    ### Move the FCI Dump to dice dir ###
+    shutil.copy(active_space_path, os.path.join(dice_dir, "fcidump.txt"))
 
     ### Write the input.dat ###
     num_elec = num_up + num_dn
@@ -380,19 +380,19 @@ def _write_input_files(
         nocc,
         dummy_det,
     ]
-    file1 = open(os.path.join(temp_dir, "input.dat"), "w")
+    file1 = open(os.path.join(dice_dir, "input.dat"), "w")
     file1.writelines(input_list)
     file1.close()
 
-    ### Write the determinants to temp dir ###
+    ### Write the determinants to dice dir ###
     up_addr, dn_addr = addresses
     bytes_up = _address_list_to_bytes(up_addr)
     bytes_dn = _address_list_to_bytes(dn_addr)
-    file1 = open(os.path.join(temp_dir, "AlphaDets.bin"), "wb")  # type: ignore
+    file1 = open(os.path.join(dice_dir, "AlphaDets.bin"), "wb")  # type: ignore
     for bytestring in bytes_up:
         file1.write(bytestring)  # type: ignore
     file1.close()
-    file1 = open(os.path.join(temp_dir, "BetaDets.bin"), "wb")  # type: ignore
+    file1 = open(os.path.join(dice_dir, "BetaDets.bin"), "wb")  # type: ignore
     for bytestring in bytes_dn:
         file1.write(bytestring)  # type: ignore
     file1.close()