FHIaims: Scf threshold energy change

electronicparsers/fhiaims/metainfo/fhi_aims.py

@@ -1127,15 +1127,6 @@ class Method(runschema.method.Method):
         categories=[x_fhi_aims_controlIn_method],
     )
 
-    x_fhi_aims_controlIn_sc_accuracy_etot = Quantity(
-        type=np.float64,
-        shape=[],
-        description="""
-        -
-        """,
-        categories=[x_fhi_aims_controlIn_method],
-    )
-
     x_fhi_aims_controlIn_sc_accuracy_forces = Quantity(
         type=np.float64,
         shape=[],

electronicparsers/fhiaims/parser.py

@@ -43,6 +43,7 @@
     KMesh,
     FrequencyMesh,
     BasisSetContainer,
+    Scf,
 )
 from runschema.system import System, Atoms
 from runschema.calculation import (
@@ -84,7 +85,7 @@
 from ..utils import BeyondDFTWorkflowsParser
 
 
-re_float = r'[-+]?\d+\.\d*(?:[Ee][-+]\d+)?'
+re_float = r'[-+]?\d+\.*\d*(?:[Ee][-+]\d+)?'
 re_n = r'[\n\r]'
 
 
@@ -177,9 +178,10 @@ def str_to_species(val_in):
                 repeats=False,
             ),
             Quantity(
-                xsection_method.x_fhi_aims_controlIn_sc_accuracy_etot,
+                'threshold_energy_change',
                 rf'{re_n} *sc_accuracy_etot\s*({re_float})',
                 repeats=False,
+                unit='eV',
             ),
             Quantity(
                 xsection_method.x_fhi_aims_controlIn_sc_accuracy_forces,
@@ -2227,6 +2229,10 @@ def _prep_elemental_tier(basis_settings: MSection) -> dict[str, Any]:
                 if hybrid_coeff is not None:
                     # is it necessary to check if xc is a hybrid type aside from hybrid_coeff
                     sec_method.x_fhi_aims_controlIn_hybrid_xc_coeff = hybrid_coeff
+            elif key == 'threshold_energy_change':
+                sec_scf = Scf()
+                sec_method.scf = sec_scf
+                sec_scf.threshold_energy_change = val
 
         inout_exclude = [
             'x_fhi_aims_controlInOut_relativistic',

tests/test_fhiaimsparser.py

@@ -63,6 +63,7 @@ def test_scf_spinpol(parser):
     assert sec_method.electronic.n_spin_channels == 2
     assert sec_method.electronic.relativity_method == 'scalar_relativistic_atomic_ZORA'
     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[
         0
     ].x_fhi_aims_section_controlIn_basis_func
@@ -104,6 +105,7 @@ def test_geomopt(parser):
     sec_methods = archive.run[0].method
     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)
 
     sec_sccs = archive.run[0].calculation
     assert len(sec_sccs) == 6
@@ -218,6 +220,7 @@ 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)
 
     sec_scc = archive.run[0].calculation[0]
     sec_dos = sec_scc.dos_electronic