fix GaussianForcesDriver.from_molecule improvements qiskit-community#400

cometta · Oct 19, 2022 · 079a802 · 079a802
1 parent 015c009
commit 079a802
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Showing 3 changed files with 29 additions and 2 deletions.
diff --git a/qiskit_nature/drivers/second_quantization/gaussiand/gaussian_forces_driver.py b/qiskit_nature/drivers/second_quantization/gaussiand/gaussian_forces_driver.py
@@ -86,6 +86,7 @@ def from_molecule(
         molecule: Molecule,
         basis: str = "sto-3g",
         driver_kwargs: Optional[dict[str, Any]] = None,
+        xcf: str = "B3LYP"
     ) -> "GaussianForcesDriver":
         """
         Args:
@@ -95,6 +96,7 @@ def from_molecule(
             basis: The basis set to be used in the resultant job control file when a
                     molecule is provided.
             driver_kwargs: kwargs to be passed to driver
+            xcf: example string value `B3LYP`
         Returns:
             driver
         Raises:
@@ -110,7 +112,7 @@ def from_molecule(
             units = "Bohr"
         else:
             raise QiskitNatureError(f"Unknown unit '{molecule.units.value}'")
-        cfg1 = f"#p B3LYP/{basis} UNITS={units} Freq=(Anharm) Int=Ultrafine SCF=VeryTight\n\n"
+        cfg1 = f"#p {xcf}/{basis} UNITS={units} Freq=(Anharm) Int=Ultrafine SCF=VeryTight\n\n"
         name = "".join([name for (name, _) in molecule.geometry])
         geom = "\n".join(
             [name + " " + " ".join(map(str, coord)) for (name, coord) in molecule.geometry]

diff --git a/qiskit_nature/second_q/drivers/gaussiand/gaussian_forces_driver.py b/qiskit_nature/second_q/drivers/gaussiand/gaussian_forces_driver.py
@@ -85,6 +85,7 @@ def from_molecule(
         *,
         basis: str = "sto-3g",
         driver_kwargs: Optional[dict[str, Any]] = None,
+        xcf: str = "B3LYP"
     ) -> "GaussianForcesDriver":
         """
         Args:
@@ -94,6 +95,7 @@ def from_molecule(
             basis: The basis set to be used in the resultant job control file when a
                     molecule is provided.
             driver_kwargs: kwargs to be passed to driver
+            xcf: example string value `B3LYP`
         Returns:
             driver
         Raises:
@@ -109,7 +111,7 @@ def from_molecule(
             units = "Bohr"
         else:
             raise QiskitNatureError(f"Unknown unit '{molecule.units.value}'")
-        cfg1 = f"#p B3LYP/{basis} UNITS={units} Freq=(Anharm) Int=Ultrafine SCF=VeryTight\n\n"
+        cfg1 = f"#p {xcf}/{basis} UNITS={units} Freq=(Anharm) Int=Ultrafine SCF=VeryTight\n\n"
         name = "".join(molecule.symbols)
         geom = "\n".join(
             [

diff --git a/test/drivers/second_quantization/gaussiand/test_driver_gaussian_forces.py b/test/drivers/second_quantization/gaussiand/test_driver_gaussian_forces.py
@@ -132,6 +132,26 @@ def test_driver_jcf(self):
         )
         result = driver.run()
         self._check_driver_result(self._get_expected_values(), result)
+
+    @unittest.skipIf(not _optionals.HAS_GAUSSIAN, "gaussian not available.")
+    def test_driver_xcf(self):
+        """Test the GaussianForcesDriver.from_molecule accept xcf argument"""
+        molecule = Molecule(
+            geometry=[
+                ("C", [-0.848629, 2.067624, 0.160992]),
+                ("O", [0.098816, 2.655801, -0.159738]),
+                ("O", [-1.796073, 1.479446, 0.481721]),
+            ],
+            multiplicity=1,
+            charge=0,
+        )
+
+        driver = GaussianForcesDriver.from_molecule(  # type: ignore
+            molecule, "6-31g", {}, "B3LYP"
+        )
+        result = driver.run()
+        # test result has the value 'B3LYP'
+        self.assertIn("B3LYP", result._jcf)
 
     @unittest.skipIf(not _optionals.HAS_GAUSSIAN, "gaussian not available.")
     def test_driver_molecule(self):
@@ -150,6 +170,9 @@ def test_driver_molecule(self):
         )
         result = driver.run()
         self._check_driver_result(self._get_expected_values(), result)
+
+
+
 
     @data(
         ("A03", _A03_REV_EXPECTED),