Merge 0c76a2f into 582cb83

pymatgen/electronic_structure/dos.py

@@ -192,16 +192,23 @@ class Dos(MSONable):
         Fermi level
     """
 
-    def __init__(self, efermi: float, energies: ArrayLike, densities: Mapping[Spin, ArrayLike]):
+    def __init__(
+        self, efermi: float, energies: ArrayLike, densities: Mapping[Spin, ArrayLike], norm_vol: float | None = None
+    ):
         """
         Args:
             efermi: Fermi level energy
             energies: A sequences of energies
             densities (dict[Spin: np.array]): representing the density of states for each Spin.
+            norm_vol: The volume used to normalize the densities. Defaults to if None which will not perform any
+                normalization.  If not None, the resulting density will have units of states/eV/Angstrom^3, otherwise
+                the density will be in states/eV.
         """
         self.efermi = efermi
         self.energies = np.array(energies)
-        self.densities = {k: np.array(d) for k, d in densities.items()}
+        self.norm_vol = norm_vol
+        vol = norm_vol or 1.0
+        self.densities = {k: np.array(d) / vol for k, d in densities.items()}
 
     def get_densities(self, spin: Spin | None = None):
         """
@@ -648,17 +655,23 @@ def __init__(
         structure: Structure,
         total_dos: Dos,
         pdoss: Mapping[PeriodicSite, Mapping[Orbital, Mapping[Spin, ArrayLike]]],
+        normalize: bool = False,
     ):
         """
         Args:
             structure: Structure associated with this particular DOS.
             total_dos: total Dos for structure
             pdoss: The pdoss are supplied as an {Site: {Orbital: {Spin:Densities}}}
+            normalize: Whether to normalize the densities by the volume of the structure.
+                If True, the units of the densities are states/eV/Angstrom^3. Otherwise,
+                the units are states/eV.
         """
+        vol = structure.volume if normalize else None
         super().__init__(
             total_dos.efermi,
             energies=total_dos.energies,
             densities={k: np.array(d) for k, d in total_dos.densities.items()},
+            norm_vol=vol,
         )
         self.pdos = pdoss
         self.structure = structure

pymatgen/io/vasp/outputs.py

@@ -692,6 +692,17 @@ def complete_dos(self):
         pdoss = {final_struct[i]: pdos for i, pdos in enumerate(self.pdos)}
         return CompleteDos(self.final_structure, self.tdos, pdoss)
 
+    @property
+    def complete_dos_normalized(self):
+        """
+        A complete dos object which incorporates the total dos and all
+        projected dos. Normalized by the volume of the unit cell.
+        The resulting dos is in units of states/eV/unit cell volume.
+        """
+        final_struct = self.final_structure
+        pdoss = {final_struct[i]: pdos for i, pdos in enumerate(self.pdos)}
+        return CompleteDos(self.final_structure, self.tdos, pdoss, normalize=True)
+
     @property
     def hubbards(self):
         """

pymatgen/io/vasp/tests/test_outputs.py

@@ -198,6 +198,14 @@ def test_standard(self):
         self.assertAlmostEqual(pdos0[Orbital.pz][Spin.down][16], 0.0012)
         self.assertEqual(pdos0[Orbital.s][Spin.up].shape, (301,))
 
+        pdos0_norm = vasprun.complete_dos_normalized.pdos[vasprun.final_structure[0]]
+        self.assertAlmostEqual(pdos0_norm[Orbital.s][Spin.up][16], 0.0026)  # the site data should not change
+        self.assertEqual(pdos0_norm[Orbital.s][Spin.up].shape, (301,))
+
+        cdos_norm, cdos = vasprun.complete_dos_normalized, vasprun.complete_dos
+        ratio = np.nanmax(cdos.densities[Spin.up] / cdos_norm.densities[Spin.up])
+        self.assertAlmostEqual(ratio, vasprun.final_structure.volume)  # the site data should not change
+
         filepath2 = self.TEST_FILES_DIR / "lifepo4.xml"
         vasprun_ggau = Vasprun(filepath2, parse_projected_eigen=True, parse_potcar_file=False)
         totalscsteps = sum(len(i["electronic_steps"]) for i in vasprun.ionic_steps)