From c9d6118fca0cbab4e325293542a009d4bee706f2 Mon Sep 17 00:00:00 2001
From: EBB2675 <esmaboydas4@gmail.com>
Date: Tue, 10 Dec 2024 14:42:49 +0100
Subject: [PATCH] add a simple HF class

---
 .../schema_packages/model_method.py           | 30 +++++++++++++++++++
 .../schema_packages/numerical_settings.py     |  2 +-
 2 files changed, 31 insertions(+), 1 deletion(-)

diff --git a/src/nomad_simulations/schema_packages/model_method.py b/src/nomad_simulations/schema_packages/model_method.py
index f66955dc..1a2a29c5 100644
--- a/src/nomad_simulations/schema_packages/model_method.py
+++ b/src/nomad_simulations/schema_packages/model_method.py
@@ -1223,6 +1223,36 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
 
 
+class GTOIntegralDecomposition(BaseModelMethod):
+    """
+    A general class for integral decomposition techniques for Coulomb and exchange integrals.
+    Examples:
+    Resolution of identity (RI-approximation):
+    RI
+    RIJK
+    ....
+    Chain-of-spheres (COSX) algorithm for exchange: doi:10.1016/j.chemphys.2008.10.036
+    """
+
+    approximation_type = Quantity(
+        type=str,
+        description="""
+        RIJ, RIK, RIJK,
+        """,
+    )
+
+    approximated_term = Quantity(
+        type=str,
+        description="""
+        such as coulomb, exchange, explicit-correlation
+        to be converted to an MEnum later.
+        """,
+    )
+
+    def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
+        super().normalize(archive, logger)
+
+
 class PerturbationMethod(ModelMethodElectronic):
     type = Quantity(
         type=MEnum('MP', 'RS', 'BW'),
diff --git a/src/nomad_simulations/schema_packages/numerical_settings.py b/src/nomad_simulations/schema_packages/numerical_settings.py
index 34d59402..477eadd3 100644
--- a/src/nomad_simulations/schema_packages/numerical_settings.py
+++ b/src/nomad_simulations/schema_packages/numerical_settings.py
@@ -958,7 +958,7 @@ class OrbitalLocalization(SelfConsistency):
     """
 
     localization_method = Quantity(
-        type=MEnum('FB', 'PM', 'IBO', 'IAOIBO', 'IAOBOYS' 'NEWBOYS' 'AHFB'),
+        type=MEnum('FB', 'PM', 'IBO', 'IAOIBO', 'IAOBOYS', 'NEWBOYS', 'AHFB'),
         description="""
         Name of the localization method.
         """,