Generic HF calc type (#876)

* update * update
materialsproject · Oct 31, 2023 · fc7b5a8 · fc7b5a8
1 parent d431342
commit fc7b5a8
Show file tree

Hide file tree

Showing 3 changed files with 5 additions and 0 deletions.
diff --git a/emmet-core/emmet/core/vasp/calc_types/enums.py b/emmet-core/emmet/core/vasp/calc_types/enums.py
@@ -22,6 +22,7 @@ class RunType(ValueEnum):
     HF = "HF"
     HSE03 = "HSE03"
     HSE06 = "HSE06"
+    HFCus = "HFCus"
     PBE0 = "PBE0"
     M06L = "M06L"
     MBJL = "MBJL"
@@ -53,6 +54,7 @@ class RunType(ValueEnum):
     HF_U = "HF+U"
     HSE03_U = "HSE03+U"
     HSE06_U = "HSE06+U"
+    HFCus_U = "HFCus+U"
     PBE0_U = "PBE0+U"
     M06L_U = "M06L+U"
     MBJL_U = "MBJL+U"

diff --git a/emmet-core/emmet/core/vasp/calc_types/run_types.yaml b/emmet-core/emmet/core/vasp/calc_types/run_types.yaml
@@ -51,6 +51,8 @@ HF:
     AGGAX: 0.75
     ALDAC: 1.0
     LHFCALC: true
+  HFCus:
+    LHFCALC: true
 METAGGA:
   M06L:
     METAGGA: M06L

diff --git a/emmet-core/tests/vasp/test_vasp.py b/emmet-core/tests/vasp/test_vasp.py
@@ -33,6 +33,7 @@ def test_run_type():
         ("SCAN+U", {"METAGGA": "Scan", "LDAU": True}),
         ("R2SCAN", {"METAGGA": "R2SCAN"}),
         ("R2SCAN+U", {"METAGGA": "R2SCAN", "LDAU": True}),
+        ("HFCus", {"LHFCALC": True}),
     ]
 
     for _type, params in params_sets: