fix ROKS issue, minor modifications in model_method

nomad-coe · Jan 13, 2025 · d90eac1 · d90eac1 · github-actions · Jan 13, 2025
1 parent 271f69c
commit d90eac1
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Showing 2 changed files with 75 additions and 4 deletions.
diff --git a/src/nomad_simulations/schema_packages/basis_set.py b/src/nomad_simulations/schema_packages/basis_set.py
@@ -344,7 +344,7 @@ class AtomCenteredBasisSet(BasisSetComponent):
 
     total_number_of_basis_functions = Quantity(
         type=np.int32,
-        description='',
+        description=""""the total number of basis functions""",
     )
 
     functional_composition = SubSection(

diff --git a/src/nomad_simulations/schema_packages/model_method.py b/src/nomad_simulations/schema_packages/model_method.py
@@ -1349,7 +1349,7 @@ def validate_scheme(self, logger: 'BoundLogger') -> bool:
         elif self.reference_type in ['ROHF', 'ROKS']:
             if abs(self.n_alpha_electrons - self.n_beta_electrons) != 1:
                 logger.error(
-                    f'For {self.reference_type}, there must be exactly one unpaired electron.'
+                    f'For {self.reference_type}, there must be unpaired electron(s).'
                 )
                 return False
         return True
@@ -1435,7 +1435,6 @@ class PerturbationMethod(ModelMethodElectronic):
         | `'RS'`       | Rayleigh-Schrödigner |
         | `'BW'`       | Brillouin-Wigner |
         """,
-        # a_eln=ELNAnnotation(component='EnumEditQuantity'),
     )
 
     order = Quantity(
@@ -1475,5 +1474,77 @@ class LocalCorrelation(ArchiveSection):
 
             # TODO: improve list!
         """,
-        # a_eln=ELNAnnotation(component='EnumEditQuantity'),
     )
+
+
+class CoupledCluster(ModelMethodElectronic):
+    """
+    A base section used to define the parameters of a Coupled Cluster calculation.
+    A standard schema is defined, though the most common cases can be summarized in the `type` quantity.
+    """
+
+    type = Quantity(
+        type=str,
+        description="""
+        Coupled Cluster flavor.
+        Examples: CC2, CC3, CCD, CCSD, BCCD, QCCD and so on.
+        The perturbative corrections are not included.
+        """,
+        a_eln=ELNAnnotation(component='StringEditQuantity'),
+    )
+
+    excitation_order = Quantity(
+        type=np.int32,
+        shape=['*'],
+        description="""
+        Orders at which the excitation are used.
+        1 = single, 2 = double, 3 = triple, 4 = quadruple, etc.
+        """
+    )
+
+    reference_determinant = Quantity(
+        type=MEnum('UHF','RHF','ROHF',
+                   'UKS', 'RKS', 'ROKS'),
+        description="""
+        The type of reference determinant.
+        """,
+    )
+
+    perturbation_method = SubSection(sub_section=PerturbationMethod.m_def)
+
+    local_correlation = SubSection(sub_section=LocalCorrelation.m_def)
+
+    perturbative_correction = Quantity(
+        type=MEnum('(T)', '[T]',
+                   '(T0)', '[T0]',
+                   '(Q)'),
+        description="""
+        The type of perturbative corrections.
+        A perturbative correction is different than a perturbation method.
+        """
+    )
+
+    explicit_correlation = Quantity(
+        type=MEnum('F12', 'F12a', 'F12b', 'F12c',
+                   'R12', ''),
+        default='',
+        description="""
+        Explicit correlation treatment.
+        These methods introduce the interelectronic distance coordinate
+        directly into the wavefunction to treat dynamical electron correlation.
+        It can be added linearly (R12) or exponentially (F12).
+        """,
+    )
+
+    is_frozencore = Quantity(
+        type=bool,
+        description="""
+        Flag for frozencore approximation.
+        In post-HF calculation only the valence electrons are typically correlated.
+        The others are kept frozen.
+        FC approximations differ between quantum chemistry codes.
+        """,
+    )
+
+
+
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	328	100	70%	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, 1332–1334, 1343–1355, 1358–1379
model_system.py	350	37	89%	45–51, 235, 254, 258, 261, 264, 290, 376–377, 454–455, 472–473, 686–689, 736–743, 917–918, 1155–1159, 1165–1166, 1174–1175, 1180, 1203
numerical_settings.py	280	67	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
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	2698	554	79%