From ea58ff89ca2299c762eecd870dc96178e0ce1931 Mon Sep 17 00:00:00 2001
From: hongyi-zhao <hongyi.zhao@gmail.com>
Date: Thu, 22 Aug 2024 02:55:37 +0800
Subject: [PATCH] Add HSE-specific vdW parameters for dftd3 and dftd3-bj to
 MPHSERelaxSet. (#3955)

* Add HSE-specific vdW parameters for dftd3 and dftd3-bj to MPHSERelaxSet.

* pre-commit auto-fixes

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
---
 src/pymatgen/io/vasp/sets.py | 22 +++++++++++-
 tests/io/vasp/test_sets.py   | 68 ++++++++++++++++++++++++++++++++++++
 2 files changed, 89 insertions(+), 1 deletion(-)

diff --git a/src/pymatgen/io/vasp/sets.py b/src/pymatgen/io/vasp/sets.py
index dbd1e42d0bb..d238e4881ef 100644
--- a/src/pymatgen/io/vasp/sets.py
+++ b/src/pymatgen/io/vasp/sets.py
@@ -1357,9 +1357,29 @@ def kpoints_updates(self) -> dict:
 
 @dataclass
 class MPHSERelaxSet(VaspInputSet):
-    """Same as the MPRelaxSet, but with HSE parameters."""
+    """Same as the MPRelaxSet, but with HSE parameters and vdW corrections."""
 
     CONFIG = _load_yaml_config("MPHSERelaxSet")
+    vdw: Literal["dftd3", "dftd3-bj"] | None = None
+
+    def __post_init__(self) -> None:
+        super().__post_init__()
+        self._config_dict["INCAR"]["LASPH"] = True
+
+    @property
+    def incar_updates(self) -> dict[str, Any]:
+        """Updates to the INCAR config for this calculation type."""
+        updates: dict[str, Any] = {}
+
+        if self.vdw:
+            hse_vdw_par = {
+                "dftd3": {"VDW_SR": 1.129, "VDW_S8": 0.109},
+                "dftd3-bj": {"VDW_A1": 0.383, "VDW_S8": 2.310, "VDW_A2": 5.685},
+            }
+            if vdw_param := hse_vdw_par.get(self.vdw):
+                updates.update(vdw_param)
+
+        return updates
 
 
 @dataclass
diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py
index a912d1a489c..051d1ba59fd 100644
--- a/tests/io/vasp/test_sets.py
+++ b/tests/io/vasp/test_sets.py
@@ -2,6 +2,7 @@
 
 import hashlib
 import os
+import unittest
 from glob import glob
 from zipfile import ZipFile
 
@@ -1524,6 +1525,73 @@ def test_bse(self):
         assert mvlgwgbse1.incar["ALGO"] == "Bse"
 
 
+class TestMPHSERelaxSet(PymatgenTest):
+    def setUp(self):
+        self.structure = dummy_structure
+        self.set = MPHSERelaxSet
+
+    def test_vdw_and_lasph_none(self):
+        vis = self.set(self.structure, vdw=None)
+        assert vis.incar["LASPH"], "LASPH is not set to True"
+        vdw_keys = {"VDW_SR", "VDW_S8", "VDW_A1", "VDW_A2"}
+        assert all(key not in vis.incar for key in vdw_keys), "Unexpected vdW parameters are set"
+
+    def test_vdw_and_lasph_dftd3(self):
+        vis = self.set(self.structure, vdw="dftd3")
+        assert vis.incar["LASPH"], "LASPH is not set to True"
+        assert vis.incar["VDW_SR"] == pytest.approx(1.129), "VDW_SR is not set correctly"
+        assert vis.incar["VDW_S8"] == pytest.approx(0.109), "VDW_S8 is not set correctly"
+
+    def test_vdw_and_lasph_dftd3_bj(self):
+        vis = self.set(self.structure, vdw="dftd3-bj")
+        assert vis.incar["LASPH"], "LASPH is not set to True"
+        assert vis.incar["VDW_A1"] == pytest.approx(0.383), "VDW_A1 is not set correctly"
+        assert vis.incar["VDW_S8"] == pytest.approx(2.310), "VDW_S8 is not set correctly"
+        assert vis.incar["VDW_A2"] == pytest.approx(5.685), "VDW_A2 is not set correctly"
+
+    def test_user_incar_settings(self):
+        user_incar_settings = {"LASPH": False, "VDW_SR": 1.5}
+        vis = self.set(self.structure, vdw="dftd3", user_incar_settings=user_incar_settings)
+        assert not vis.incar["LASPH"], "LASPH user setting not applied"
+        assert vis.incar["VDW_SR"] == 1.5, "VDW_SR user setting not applied"
+
+    @unittest.skipIf(not os.path.exists(TEST_DIR), "Test files are not present.")
+    def test_from_prev_calc(self):
+        prev_run = os.path.join(TEST_DIR, "fixtures", "relaxation")
+
+        # Test for dftd3
+        vis_d3 = self.set.from_prev_calc(prev_calc_dir=prev_run, vdw="dftd3")
+        assert vis_d3.incar["LASPH"]
+        assert "VDW_SR" in vis_d3.incar
+        assert "VDW_S8" in vis_d3.incar
+
+        # Test for dftd3-bj
+        vis_bj = self.set.from_prev_calc(prev_calc_dir=prev_run, vdw="dftd3-bj")
+        assert vis_bj.incar["LASPH"]
+        assert "VDW_A1" in vis_bj.incar
+        assert "VDW_A2" in vis_bj.incar
+        assert "VDW_S8" in vis_bj.incar
+
+    @unittest.skipIf(not os.path.exists(TEST_DIR), "Test files are not present.")
+    def test_override_from_prev_calc(self):
+        prev_run = os.path.join(TEST_DIR, "fixtures", "relaxation")
+
+        # Test for dftd3
+        vis_d3 = self.set(self.structure, vdw="dftd3")
+        vis_d3 = vis_d3.override_from_prev_calc(prev_calc_dir=prev_run)
+        assert vis_d3.incar["LASPH"]
+        assert "VDW_SR" in vis_d3.incar
+        assert "VDW_S8" in vis_d3.incar
+
+        # Test for dftd3-bj
+        vis_bj = self.set(self.structure, vdw="dftd3-bj")
+        vis_bj = vis_bj.override_from_prev_calc(prev_calc_dir=prev_run)
+        assert vis_bj.incar["LASPH"]
+        assert "VDW_A1" in vis_bj.incar
+        assert "VDW_A2" in vis_bj.incar
+        assert "VDW_S8" in vis_bj.incar
+
+
 class TestMPHSEBS(PymatgenTest):
     def setUp(self):
         self.set = MPHSEBSSet