From e4b7eb6cc8cdc24e8f8b2ab305a43346f4fe2c54 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=C5=A0imon=20Kratochv=C3=ADl?= <simonkrat1@gmail.com>
Date: Tue, 30 Jul 2024 15:38:18 +0200
Subject: [PATCH] FHIaims: smearing kind and width improvements

---
 .../fhiaims/metainfo/fhi_aims.py              | 18 -----------------
 electronicparsers/fhiaims/parser.py           | 20 +++++++++++++++++--
 tests/test_fhiaimsparser.py                   |  6 ++++++
 3 files changed, 24 insertions(+), 20 deletions(-)

diff --git a/electronicparsers/fhiaims/metainfo/fhi_aims.py b/electronicparsers/fhiaims/metainfo/fhi_aims.py
index 4c598df5..9fec9419 100644
--- a/electronicparsers/fhiaims/metainfo/fhi_aims.py
+++ b/electronicparsers/fhiaims/metainfo/fhi_aims.py
@@ -1076,24 +1076,6 @@ class Method(runschema.method.Method):
         categories=[x_fhi_aims_controlIn_method],
     )
 
-    x_fhi_aims_controlIn_occupation_type = Quantity(
-        type=str,
-        shape=[],
-        description="""
-        -
-        """,
-        categories=[x_fhi_aims_controlIn_method],
-    )
-
-    x_fhi_aims_controlIn_occupation_width = Quantity(
-        type=np.float64,
-        shape=[],
-        description="""
-        -
-        """,
-        categories=[x_fhi_aims_controlIn_method],
-    )
-
     x_fhi_aims_controlIn_override_relativity = Quantity(
         type=str,
         shape=[],
diff --git a/electronicparsers/fhiaims/parser.py b/electronicparsers/fhiaims/parser.py
index b32e749d..1440d547 100644
--- a/electronicparsers/fhiaims/parser.py
+++ b/electronicparsers/fhiaims/parser.py
@@ -44,6 +44,7 @@
     FrequencyMesh,
     BasisSetContainer,
     Scf,
+    Smearing,
 )
 from runschema.system import System, Atoms
 from runschema.calculation import (
@@ -2201,8 +2202,23 @@ def _prep_elemental_tier(basis_settings: MSection) -> dict[str, Any]:
                         'Error setting controlIn metainfo.', data=dict(key=key)
                     )
             elif key == 'occupation_type':
-                sec_method.x_fhi_aims_controlIn_occupation_type = val[0]
-                sec_method.x_fhi_aims_controlIn_occupation_width = val[1]
+                sec_smearing = Smearing()
+                sec_electronic.smearing = sec_smearing
+
+                # integer and cubic smearing don't match well the upstream metainfo definitions
+                occupation_types_dict = {
+                    'gaussian': 'gaussian',
+                    'methfessel-paxton': 'methfessel-paxton',
+                    'fermi': 'fermi',
+                    'integer': None,
+                    'cubic': None,
+                    'cold': 'marzari-vanderbilt',
+                }
+
+                sec_smearing.kind = occupation_types_dict.get(val[0])
+                # width is defined as unitless in the metainfo (should be Joules)
+                sec_smearing.width = (float(val[1]) * ureg.eV).to_base_units().magnitude
+
                 if len(val) > 2:
                     sec_method.x_fhi_aims_controlIn_occupation_order = int(val[2])
             elif key == 'relativistic':
diff --git a/tests/test_fhiaimsparser.py b/tests/test_fhiaimsparser.py
index f9eb65eb..dcd8c62b 100644
--- a/tests/test_fhiaimsparser.py
+++ b/tests/test_fhiaimsparser.py
@@ -62,6 +62,8 @@ def test_scf_spinpol(parser):
     assert list(sec_method.k_mesh.grid) == [16] * 3
     assert sec_method.electronic.n_spin_channels == 2
     assert sec_method.electronic.relativity_method == 'scalar_relativistic_atomic_ZORA'
+    assert sec_method.electronic.smearing.kind == 'gaussian'
+    assert sec_method.electronic.smearing.width == approx(1.602176634e-20)
     assert sec_method.dft.xc_functional.correlation[0].name == 'LDA_C_PW'
     assert sec_method.scf.threshold_energy_change.magnitude == approx(1.602176634e-24)
     sec_basis_func = sec_method.x_fhi_aims_section_controlIn_basis_set[
@@ -106,6 +108,8 @@ def test_geomopt(parser):
     assert len(sec_methods) == 1
     assert list(sec_methods[0].k_mesh.grid) == [8] * 3
     assert sec_methods[0].scf.threshold_energy_change.magnitude == approx(1.602176634e-25)
+    assert sec_methods[0].electronic.smearing.kind == 'gaussian'
+    assert sec_methods[0].electronic.smearing.width == approx(1.602176633e-21)
 
     sec_sccs = archive.run[0].calculation
     assert len(sec_sccs) == 6
@@ -221,6 +225,8 @@ def test_dos(parser):
     sec_method = archive.run[0].method[0]
     assert list(sec_method.k_mesh.grid) == [10] * 3
     assert sec_method.scf.threshold_energy_change.magnitude == approx(1.602176634e-25)
+    assert sec_method.electronic.smearing.kind == 'gaussian'
+    assert sec_method.electronic.smearing.width == approx(1.602176633e-21)
 
     sec_scc = archive.run[0].calculation[0]
     sec_dos = sec_scc.dos_electronic