Add subclass for Victor's dielectric oracle

modl-uclouvain · Sep 10, 2024 · 9fbfea9 · 9fbfea9
1 parent d617470
commit 9fbfea9
Showing 1 changed file with 29 additions and 0 deletions.
diff --git a/src/re2fractive/oracles.py b/src/re2fractive/oracles.py
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+from atomate2.vasp.jobs.core import DielectricMaker
+from atomate2.vasp.sets.core import StaticSetGenerator
+
+
+class Re2StaticSetGenerator(StaticSetGenerator):
+    user_potcar_functional: str = "PBE_64"
+
+    user_incar_settings: dict = {
+        "KPAR": 8,
+        "EDIFF": 1e-6,
+        "GGA": None,
+        "LREAL": False,
+        "ALGO": "All",
+        "ISMEAR": 0,
+        "SIGMA": 0.03,
+        "LAECHG": False,
+        "LELF": False,
+        "LVTOT": False,
+        "LWAVE": False,
+        "PREC": "Accurate",
+        "IBRION": -1,
+        "NSW": 0,
+    }
+
+    user_kpoints_settings: dict = {"grid_density": 1500}
+
+
+class Re2DielectricMaker(DielectricMaker):
+    input_set_generator = Re2StaticSetGenerator