add method to LocalCorrelation

nomad-coe · Dec 4, 2024 · 5c15e97 · 5c15e97 · github-actions · Dec 4, 2024
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Showing 2 changed files with 64 additions and 15 deletions.
diff --git a/src/nomad_simulations/schema_packages/model_method.py b/src/nomad_simulations/schema_packages/model_method.py
@@ -1221,3 +1221,58 @@ class DMFT(ModelMethodElectronic):
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
         super().normalize(archive, logger)
+
+
+class PerturbationMethod(ModelMethodElectronic):
+    type = Quantity(
+        type=MEnum('MP', 'RS', 'BW'),
+        description="""
+        Perturbation approach. The abbreviations stand for:
+        | Abbreviation | Description |
+        | ------------ | ----------- |
+        | `'MP'`       | Moller-Plesset |
+        | `'RS'`       | Rayleigh-Schrödigner |
+        | `'BW'`       | Brillouin-Wigner |
+        """,
+        a_eln=ELNAnnotation(component='EnumEditQuantity'),
+    )  # TODO: check if the special symbols are supported
+
+    order = Quantity(
+        type=np.int32,
+        description="""
+        Order up to which the perturbation is expanded.
+        """,
+        a_eln=ELNAnnotation(component='NumberEditQuantity'),
+    )
+
+    density = Quantity(
+        type=MEnum('relaxed', 'unrelaxed'),
+        description="""
+        unrelaxed density: MP2 expectation value density
+        relaxed density  : incorporates orbital relaxation
+        """,
+    )
+
+
+class LocalCorrelation(ArchiveSection):
+    """
+    A base section used to define the parameters of a local correlation for the post-HF methods.
+
+    It has a corresponding localization method.
+    """
+
+    method = Quantity(
+        type=MEnum('LMP2', 'LCCD', 'LCCSD', 'LCCSD(T)', 'DLPNO-CCSD(T)', 'LocalDFT'),
+        description="""
+        The local correlation method applied. For example:
+            - LMP2: Local Møller-Plesset perturbation theory
+            - LCCD: Local Coupled-Cluster with Doubles
+            - LCCSD: Local Coupled-Cluster with Singles and Doubles
+            - LCCSD(T): Local Coupled-Cluster with Singles, Doubles, and Perturbative Triples
+            - DLPNO-CCSD(T): Domain-Based Local Pair Natural Orbital CCSD(T)
+            - LocalDFT: Local Density Functional Theory.
+
+            # TODO: improve list!
+        """,
+        a_eln=ELNAnnotation(component='EnumEditQuantity'),
+    )
diff --git a/src/nomad_simulations/schema_packages/numerical_settings.py b/src/nomad_simulations/schema_packages/numerical_settings.py
@@ -957,31 +957,25 @@ class OrbitalLocalization(SelfConsistency):
     Numerical settings that control orbital localization.
     """
 
-    localization_method = (
-        Quantity(
-            type=MEnum('FB', 'PM', 'IBO', 'IAOIBO', 'IAOBOYS' 'NEWBOYS' 'AHFB'),
-            description="""
+    localization_method = Quantity(
+        type=MEnum('FB', 'PM', 'IBO', 'IAOIBO', 'IAOBOYS' 'NEWBOYS' 'AHFB'),
+        description="""
         Name of the localization method.
         """,
-        ),
     )
 
-    orbital_window = (
-        Quantity(
-            shape=['*'],
-            description="""
+    orbital_window = Quantity(
+        shape=['*'],
+        description="""
         the Molecular orbital range to be localized.
         """,
-        ),
     )
 
-    core_threshold = (
-        Quantity(
-            type=np.float64,
-            description="""
+    core_threshold = Quantity(
+        type=np.float64,
+        description="""
         the energy window for the first occupied MO to be localized (in a.u.).
         """,
-        ),
     )
 
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
File	Stmts	Miss	Cover	Missing
src/nomad_simulations
__init__.py	4	2	50%	3–4
_version.py	11	2	82%	5–6
src/nomad_simulations/schema_packages
__init__.py	15	2	87%	39–41
atoms_state.py	190	21	89%	13–15, 201–204, 228, 283–284, 352–353, 355, 537, 549–550, 611–615, 630–634, 641
basis_set.py	267	40	85%	8–9, 122–133, 172–185, 275–302, 536–540, 562–563, 607–610, 729, 760, 762
general.py	89	8	91%	4–7, 121, 185, 295–296, 306
model_method.py	275	78	72%	10–12, 171–174, 177–184, 276–277, 297, 318–339, 355–381, 384–401, 587, 780, 791, 833–840, 878, 897, 977, 1034, 1109, 1223
model_system.py	348	37	89%	45–51, 235, 254, 258, 261, 264, 290, 376–377, 454–455, 472–473, 686–689, 736–743, 917–918, 1140–1144, 1150–1151, 1159–1160, 1165, 1188
numerical_settings.py	284	68	76%	12–14, 204–210, 280, 282–283, 286–289, 293–294, 301–304, 313–316, 320–323, 325–328, 333–336, 342–345, 532–559, 634, 669–672, 696, 699, 744, 746–749, 753, 757, 804, 808–829, 884–885, 952, 982, 1004
outputs.py	120	10	92%	9–10, 252–255, 295–298, 323, 325, 362, 381
physical_property.py	102	7	93%	20–22, 202, 331–333
variables.py	86	12	86%	8–10, 98, 121, 145, 167, 189, 211, 233, 256, 276
src/nomad_simulations/schema_packages/properties
band_gap.py	51	5	90%	8–10, 135–136
band_structure.py	123	25	80%	9–11, 232–265, 278, 285, 321–322, 325, 372–373, 378
energies.py	42	9	79%	7–9, 36, 57, 82, 103, 119, 134
fermi_surface.py	17	4	76%	7–9, 40
forces.py	22	6	73%	7–9, 36, 56, 79
greens_function.py	99	13	87%	7–9, 210–211, 214, 235–236, 239, 260–261, 264, 400
hopping_matrix.py	29	5	83%	7–9, 58, 94
permittivity.py	48	8	83%	7–9, 97–105
spectral_profile.py	260	128	51%	9–11, 57–60, 95–98, 199–300, 356–368, 393–396, 416, 421–424, 466–502, 526, 573–576, 592–593, 598–604
thermodynamics.py	75	27	64%	7–9, 35, 56, 72, 81, 90, 101, 110, 137, 147, 157, 172–174, 177, 193, 213–215, 218, 234, 254–256, 259
src/nomad_simulations/schema_packages/utils
utils.py	79	16	80%	8–11, 65–74, 83–84, 89, 92, 169–170
TOTAL	2647	533	80%