CrystOD 0.3.6__py3-none-any.whl

crystod/__init__.py

@@ -0,0 +1,98 @@
+"""crystod package.
+
+Command-line tools (``crystod``, ``crystod-group``, ``crystod-bz``,
+``crystod-phonon``, ``crystod-mag``, ``crystod-md``, ``crystod-mol``) live
+in ``crystod.cli``; the Python API mirrors the same domains:
+
+    import crystod
+
+    crystod.salc      # crystal-orbital SALC analysis (the main command)
+    crystod.group     # irrep algebra, isotropy subgroups, symmetry modes
+    crystod.phonon    # phonon irreps, eigenvectors, modulation, subgroups
+    crystod.bz        # Brillouin-zone plots and special k points
+    crystod.mag       # symmetry-adapted spin bases
+    crystod.md        # MD-trajectory analyses (ADPs)
+    crystod.mol       # molecular SALCs and MO diagrams
+
+The most common entry points are also importable from the top level::
+
+    from crystod import isotropy_subgroups, label_phonon_modes
+
+Domain modules and the symbols below resolve lazily (PEP 562), so plain
+``import crystod`` stays light; the implementation modules
+(``crystod.phonon_irreps``, ``crystod.isotropy_subgroup``, ...) remain
+importable directly, exactly as before.
+"""
+
+from .operations import (
+    characterize_rotation,
+    complex_to_real_transform,
+    complex_to_real_transform_orbital,
+    get_seitz_symbol,
+    rotation_matrix_to_euler_zyz,
+    wigner_D_matrix,
+    wigner_D_real,
+)
+
+__all__ = [
+    "__version__",
+    "characterize_rotation",
+    "complex_to_real_transform",
+    "complex_to_real_transform_orbital",
+    "get_seitz_symbol",
+    "rotation_matrix_to_euler_zyz",
+    "wigner_D_matrix",
+    "wigner_D_real",
+    # API domains (lazy)
+    "salc",
+    "group",
+    "phonon",
+    "bz",
+    "mag",
+    "md",
+    "mol",
+    # flagship API symbols (lazy)
+    "isotropy_subgroups",
+    "IsotropySubgroup",
+    "label_phonon_modes",
+    "imaginary_mode_subgroups",
+    "scan_imaginary_modes",
+    "PhononMode",
+    "ImaginaryModeResult",
+    "IsotropyAnalyzer",
+    "SpaceGroupIrrepAlgebra",
+]
+
+__version__ = "0.3.6"
+
+_API_DOMAINS = ("salc", "group", "phonon", "bz", "mag", "md", "mol")
+
+_LAZY_SYMBOLS = {
+    "isotropy_subgroups": ("phonon_subgroups", "isotropy_subgroups"),
+    "IsotropySubgroup": ("phonon_subgroups", "IsotropySubgroup"),
+    "label_phonon_modes": ("phonon_subgroups", "label_phonon_modes"),
+    "imaginary_mode_subgroups": ("phonon_subgroups", "imaginary_mode_subgroups"),
+    "scan_imaginary_modes": ("phonon_subgroups", "scan_imaginary_modes"),
+    "PhononMode": ("phonon_subgroups", "PhononMode"),
+    "ImaginaryModeResult": ("phonon_subgroups", "ImaginaryModeResult"),
+    "IsotropyAnalyzer": ("isotropy_subgroup", "IsotropyAnalyzer"),
+    "SpaceGroupIrrepAlgebra": ("spacegroup_product", "SpaceGroupIrrepAlgebra"),
+}
+
+
+def __getattr__(name):
+    import importlib
+
+    if name in _API_DOMAINS:
+        return importlib.import_module(f".{name}", __name__)
+    if name in _LAZY_SYMBOLS:
+        module_name, attribute = _LAZY_SYMBOLS[name]
+        module = importlib.import_module(f".{module_name}", __name__)
+        value = getattr(module, attribute)
+        globals()[name] = value
+        return value
+    raise AttributeError(f"module {__name__!r} has no attribute {name!r}")
+
+
+def __dir__():
+    return sorted(set(globals()) | set(__all__))

crystod/__main__.py

@@ -0,0 +1,5 @@
+from .cli import main
+
+
+if __name__ == "__main__":
+    main()

crystod/_api.py

@@ -0,0 +1,69 @@
+"""Lazy attribute machinery for the public API namespaces.
+
+The domain API modules (``crystod.salc``, ``crystod.phonon``,
+``crystod.group``, ``crystod.bz``, ``crystod.md``, ``crystod.mag``,
+``crystod.mol``) are thin, curated views over the implementation modules.
+Because many implementation modules import phonopy/spgrep (and patch
+spglib compatibility) at import time, the views resolve their attributes
+lazily via PEP 562: ``import crystod.phonon`` is instant, and the heavy
+machinery is only pulled in when an attribute is first used.
+"""
+
+from __future__ import annotations
+
+import functools
+import importlib
+import inspect
+
+
+def _library_errors(function):
+    """Report bad input as ``ValueError`` instead of exiting the process.
+
+    The implementation modules double as command-line entry points and
+    report bad input the way a command line wants it, by raising
+    ``SystemExit``. That is right for a command and wrong for a library:
+    ``SystemExit`` derives from ``BaseException``, so a caller's
+    ``except Exception`` does not catch it and the whole program dies.
+    The API namespaces translate it at their boundary.
+    """
+
+    @functools.wraps(function)
+    def wrapper(*args, **kwargs):
+        try:
+            return function(*args, **kwargs)
+        except SystemExit as exc:
+            message = " ".join(str(exc).split())
+            raise ValueError(
+                message.removeprefix("ERROR: ") or "invalid input"
+            ) from None
+
+    return wrapper
+
+
+def lazy_namespace(module_globals: dict, exports: dict):
+    """Build ``__getattr__``, ``__dir__``, and ``__all__`` for an API module.
+
+    ``exports`` maps each public name to ``(implementation_module, attribute)``
+    with the implementation module given relative to the ``crystod`` package.
+    """
+    module_name = module_globals["__name__"]
+
+    def __getattr__(name: str):
+        try:
+            target_module, attribute = exports[name]
+        except KeyError:
+            raise AttributeError(
+                f"module {module_name!r} has no attribute {name!r}"
+            ) from None
+        module = importlib.import_module(f".{target_module}", "crystod")
+        value = getattr(module, attribute)
+        if inspect.isfunction(value):
+            value = _library_errors(value)
+        module_globals[name] = value  # cache; later access bypasses __getattr__
+        return value
+
+    def __dir__():
+        dunders = {name for name in module_globals if name.startswith("__")}
+        return sorted(dunders | set(exports))
+
+    return __getattr__, __dir__, sorted(exports)

crystod/atomic_levels.py

@@ -0,0 +1,134 @@
+"""Neutral-atom orbital energies from the archived PySCF
+calculations (reference/atomic_level_*, script
+script/generate_atomic_levels.py; Hartree-Fock, def2-svp with the
+def2 ECP beyond Kr, Stuttgart RSC 1997 for Ce-Yb and CRENBL for Lu
+-- 4f in the valence space).  Energies in eV, spin- and m-averaged
+per shell; virtual shells included.  AUTO-GENERATED by
+script/collect_atomic_levels.py -- do not edit by hand."""
+
+ATOMIC_LEVELS = {
+    "H": {"electrons": 1, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -13.586, "2s": 4.944, "2p": 28.53}},
+    "Li": {"electrons": 3, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -67.451, "2s": -2.418, "2p": 2.836, "3s": 2.774, "3p": 18.981}},
+    "Be": {"electrons": 4, "ecp_core": 0, "method": "RHF/def2-svp",
+                "levels": {"1s": -128.858, "2s": -8.311, "2p": 1.506, "3s": 5.059, "3p": 9.449}},
+    "B": {"electrons": 5, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -209.324, "2s": -13.234, "2p": 0.097, "3s": 9.111, "3p": 13.445, "3d": 34.645}},
+    "C": {"electrons": 6, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -308.023, "2s": -18.828, "2p": -2.204, "3s": 14.253, "3p": 19.693, "3d": 53.822}},
+    "N": {"electrons": 7, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -425.05, "2s": -25.158, "2p": -5.543, "3s": 20.481, "3p": 26.877, "3d": 66.871}},
+    "O": {"electrons": 8, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -562.081, "2s": -33.107, "2p": -10.307, "3s": 27.409, "3p": 31.817, "3d": 79.571}},
+    "F": {"electrons": 9, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -717.492, "2s": -41.796, "2p": -16.058, "3s": 35.404, "3p": 38.333, "3d": 92.692}},
+    "Na": {"electrons": 11, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -1101.352, "2s": -76.188, "2p": -41.414, "3s": -2.192, "3p": 2.171, "3d": 9.859, "4s": 3.69}},
+    "Mg": {"electrons": 12, "ecp_core": 0, "method": "RHF/def2-svp",
+                "levels": {"1s": -1334.333, "2s": -102.739, "2p": -62.342, "3s": -6.846, "3p": 1.464, "3d": 7.389, "4s": 3.676, "4p": 11.437}},
+    "Al": {"electrons": 13, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -1590.98, "2s": -133.354, "2p": -87.383, "3s": -10.58, "3p": 0.032, "3d": 16.92, "4s": 5.629, "4p": 13.132}},
+    "Si": {"electrons": 14, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -1871.456, "2s": -167.237, "2p": -115.624, "3s": -14.544, "3p": -1.841, "3d": 18.204, "4s": 7.927, "4p": 16.266}},
+    "P": {"electrons": 15, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -2174.965, "2s": -204.095, "2p": -146.802, "3s": -18.723, "3p": -4.296, "3d": 21.618, "4s": 10.656, "4p": 20.933}},
+    "S": {"electrons": 16, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -2502.232, "2s": -244.614, "2p": -181.592, "3s": -23.663, "3p": -7.563, "3d": 24.61, "4s": 13.587, "4p": 25.086}},
+    "Cl": {"electrons": 17, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -2852.55, "2s": -288.171, "2p": -219.372, "3s": -28.847, "3p": -11.361, "3d": 27.624, "4s": 16.944, "4p": 30.137}},
+    "K": {"electrons": 19, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -3633.406, "2s": -394.268, "2p": -313.524, "3s": -47.615, "3p": -26.011, "3d": 6.219, "4s": -1.878, "4p": 1.863, "4d": 19.746, "5s": 1.642}},
+    "Ca": {"electrons": 20, "ecp_core": 0, "method": "RHF/def2-svp",
+                "levels": {"1s": -4064.201, "2s": -457.754, "2p": -370.963, "3s": -61.114, "3p": -36.518, "3d": 3.401, "4s": -5.31, "4p": 2.288, "4d": 9.481, "5s": 2.164}},
+    "Sc": {"electrons": 21, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -4514.115, "2s": -519.144, "2p": -426.415, "3s": -69.842, "3p": -42.85, "3d": 3.03, "4s": -5.701, "4p": 2.788, "4d": 17.559, "4f": 30.628, "5s": 2.53}},
+    "Ti": {"electrons": 22, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -4987.227, "2s": -583.259, "2p": -484.58, "3s": -78.396, "3p": -49.027, "3d": 1.586, "4s": -6.026, "4p": 3.206, "4d": 21.666, "4f": 47.276, "5s": 2.742}},
+    "V": {"electrons": 23, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -5482.827, "2s": -649.538, "2p": -544.88, "3s": -86.561, "3p": -54.944, "3d": -0.226, "4s": -6.255, "4p": 3.511, "4d": 25.226, "4f": 67.016, "5s": 3.074}},
+    "Cr": {"electrons": 24, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -5996.473, "2s": -712.87, "2p": -602.314, "3s": -89.143, "3p": -55.59, "3d": 0.35, "4s": -2.601, "4p": 5.787, "4d": 24.334, "4f": 94.07, "5s": 4.459}},
+    "Mn": {"electrons": 25, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -6537.634, "2s": -784.387, "2p": -667.747, "3s": -97.08, "3p": -61.193, "3d": -0.588, "4s": -2.519, "4p": 6.178, "4d": 36.16, "4f": 107.977, "5s": 5.271}},
+    "Fe": {"electrons": 26, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -7103.976, "2s": -860.593, "2p": -737.855, "3s": -106.193, "3p": -67.899, "3d": -3.105, "4s": -2.579, "4p": 6.391, "4d": 37.884, "4f": 127.344, "5s": 5.624}},
+    "Co": {"electrons": 27, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -7693.773, "2s": -939.946, "2p": -811.074, "3s": -115.476, "3p": -74.727, "3d": -5.795, "4s": -2.631, "4p": 6.586, "4d": 40.378, "4f": 148.796, "5s": 5.949}},
+    "Ni": {"electrons": 28, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -8307.017, "2s": -1022.481, "2p": -887.431, "3s": -125.001, "3p": -81.738, "3d": -8.723, "4s": -2.682, "4p": 6.737, "4d": 43.101, "4f": 168.025, "5s": 6.272}},
+    "Cu": {"electrons": 29, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -8945.797, "2s": -1109.928, "2p": -968.706, "3s": -135.754, "3p": -89.906, "3d": -12.806, "4s": -2.897, "4p": 6.91, "4d": 36.634, "4f": 173.104, "5s": 4.516}},
+    "Zn": {"electrons": 30, "ecp_core": 0, "method": "RHF/def2-svp",
+                "levels": {"1s": -9612.868, "2s": -1206.471, "2p": -1058.852, "3s": -152.97, "3p": -104.102, "3d": -20.915, "4s": -7.82, "4p": 5.144, "4d": 45.009, "4f": 193.008, "5s": 4.889}},
+    "Ga": {"electrons": 31, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -10307.184, "2s": -1310.316, "2p": -1156.246, "3s": -173.948, "3p": -121.976, "3d": -32.414, "4s": -11.497, "4p": 0.043, "4d": 14.372, "5s": 5.992, "5p": 11.949, "5d": 64.909}},
+    "Ge": {"electrons": 32, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -11026.148, "2s": -1418.593, "2p": -1258.024, "3s": -195.576, "3p": -140.425, "3d": -44.412, "4s": -14.988, "4p": -1.862, "4d": 15.634, "5s": 7.398, "5p": 14.301, "5d": 74.594}},
+    "As": {"electrons": 33, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -11770.047, "2s": -1531.72, "2p": -1364.595, "3s": -218.372, "3p": -159.976, "3d": -57.409, "4s": -18.54, "4p": -4.209, "4d": 17.223, "5s": 9.012, "5p": 17.193, "5d": 84.948}},
+    "Se": {"electrons": 34, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -12539.442, "2s": -1650.208, "2p": -1476.476, "3s": -242.845, "3p": -181.148, "3d": -71.958, "4s": -22.659, "4p": -7.168, "4d": 18.297, "5s": 10.613, "5p": 19.353, "5d": 94.735}},
+    "Br": {"electrons": 35, "ecp_core": 0, "method": "UHF/def2-svp",
+                "levels": {"1s": -13333.693, "2s": -1773.424, "2p": -1593.033, "3s": -268.373, "3p": -203.335, "3d": -87.457, "4s": -26.858, "4p": -10.464, "4d": 19.545, "5s": 12.424, "5p": 22.036, "5d": 105.132}},
+    "Rb": {"electrons": 9, "ecp_core": 28, "method": "UHF/def2-svp",
+                "levels": {"4s": -42.922, "4p": -22.018, "4d": 2.113, "5s": -1.772, "5p": 0.871, "5d": 10.947, "6s": 1.917, "6p": 12.564, "7s": 21.08, "8s": 533.576}},
+    "Sr": {"electrons": 10, "ecp_core": 28, "method": "RHF/def2-svp",
+                "levels": {"4s": -53.366, "4p": -29.944, "4d": 2.206, "5s": -4.925, "5p": 0.82, "5d": 5.543, "6s": 3.447, "6p": 8.634, "7s": 827.596}},
+    "Y": {"electrons": 11, "ecp_core": 28, "method": "UHF/def2-svp",
+                "levels": {"4s": -61.405, "4p": -35.466, "4d": 1.668, "4f": 21.979, "5s": -5.533, "5p": 0.754, "5d": 7.743, "6s": 3.532, "6p": 12.105, "7s": 39.027, "8s": 825.154}},
+    "Zr": {"electrons": 12, "ecp_core": 28, "method": "UHF/def2-svp",
+                "levels": {"4s": -68.871, "4p": -40.977, "4d": 0.351, "4f": 29.797, "5s": -5.834, "5p": 0.741, "5d": 9.442, "6s": 3.814, "6p": 10.134, "7s": 39.633, "8s": 910.863}},
+    "Nb": {"electrons": 13, "ecp_core": 28, "method": "UHF/def2-svp",
+                "levels": {"4s": -72.866, "4p": -43.249, "4d": -0.194, "4f": 39.323, "5s": -2.743, "5p": 1.459, "5d": 12.236, "6s": 5.305, "6p": 10.994, "7s": 42.025, "8s": 1001.99}},
+    "Mo": {"electrons": 14, "ecp_core": 28, "method": "UHF/def2-svp",
+                "levels": {"4s": -79.627, "4p": -48.299, "4d": -1.695, "4f": 46.801, "5s": -2.816, "5p": 1.586, "5d": 13.786, "6s": 5.715, "6p": 10.728, "7s": 48.912, "8s": 1082.001}},
+    "Cd": {"electrons": 20, "ecp_core": 28, "method": "RHF/def2-svp",
+                "levels": {"4s": -130.751, "4p": -86.135, "4d": -19.612, "4f": 85.454, "5s": -7.64, "5p": 1.537, "5d": 19.371, "6s": 5.996, "6p": 13.453, "7s": 66.276, "8s": 1554.294}},
+    "Sn": {"electrons": 22, "ecp_core": 28, "method": "UHF/def2-svp",
+                "levels": {"4s": -159.358, "4p": -109.993, "4d": -35.533, "5s": -13.796, "5p": -1.919, "5d": 13.959, "6s": 7.417, "6p": 10.424, "7s": 1416.894, "7p": 405.998}},
+    "Sb": {"electrons": 23, "ecp_core": 28, "method": "UHF/def2-svp",
+                "levels": {"4s": -177.37, "4p": -124.776, "4d": -43.891, "5s": -16.838, "5p": -4.009, "5d": 14.41, "6s": 8.679, "6p": 12.15, "7s": 1490.872, "7p": 506.017}},
+    "Te": {"electrons": 24, "ecp_core": 28, "method": "UHF/def2-svp",
+                "levels": {"4s": -193.995, "4p": -138.646, "4d": -53.066, "5s": -20.317, "5p": -6.55, "5d": 14.248, "6s": 9.781, "6p": 13.486, "7s": 1440.037, "7p": 520.544}},
+    "I": {"electrons": 25, "ecp_core": 28, "method": "UHF/def2-svp",
+                "levels": {"4s": -211.092, "4p": -152.531, "4d": -62.57, "5s": -23.837, "5p": -9.333, "5d": 16.33, "6s": 11.033, "6p": 15.136, "7s": 1532.496, "7p": 519.999}},
+    "Cs": {"electrons": 9, "ecp_core": 46, "method": "UHF/def2-svp",
+                "levels": {"5s": -35.821, "5p": -18.472, "5d": 2.249, "6s": -1.634, "6p": 0.742, "6d": 6.849, "7s": 1.675, "7p": 10.23, "8s": 17.56, "9s": 544.806}},
+    "Ba": {"electrons": 10, "ecp_core": 46, "method": "RHF/def2-svp",
+                "levels": {"5s": -44.314, "5p": -24.847, "5d": 1.528, "6s": -4.409, "6p": 0.833, "6d": 4.739, "7s": 2.164, "7p": 32.857, "8s": 2266.157}},
+    "La": {"electrons": 11, "ecp_core": 46, "method": "UHF/def2-svp",
+                "levels": {"4f": 17.79, "5s": -50.31, "5p": -28.792, "5d": 0.607, "6s": -4.892, "6p": 0.6, "6d": 6.172, "7s": 2.907, "7p": 12.325, "8s": 25.855, "9s": 316.468, "10s": 916.308}},
+    "Ce": {"electrons": 30, "ecp_core": 28, "method": "UHF/stuttgartrsc",
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+                "levels": {"4s": -351.877, "4p": -257.319, "4d": -139.215, "4f": 2.253, "5s": -55.459, "5p": -31.695, "5d": 0.844, "5f": 14.622, "6s": -6.796, "6p": 0.413, "6d": 5.263, "6f": 43.262, "7s": 2.567, "7p": 10.207, "7d": 23.009, "8s": 1054.693, "8p": 49.488}},
+    "Nd": {"electrons": 32, "ecp_core": 28, "method": "UHF/stuttgartrsc",
+                "levels": {"4s": -355.91, "4p": -189.132, "4d": -139.565, "4f": 2.017, "5s": -43.931, "5p": -9.714, "5d": 6.021, "5f": 19.872, "6s": 0.637, "6p": 18.079, "6d": 22.488, "6f": 53.465, "7s": 4.23, "7p": 225.184, "7d": 83.163, "8s": 964.408, "8p": 17738.828}},
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+                "levels": {"4s": -380.097, "4p": -277.126, "4d": -149.457, "4f": -0.28, "5s": -57.123, "5p": -31.896, "5d": 0.943, "5f": 17.963, "6s": -5.326, "6p": 1.718, "6d": 4.141, "6f": 52.907, "7s": 2.545, "7p": 14.819, "7d": 17.378, "8s": 892.295, "8p": 77.776}},
+    "Sm": {"electrons": 34, "ecp_core": 28, "method": "UHF/stuttgartrsc",
+                "levels": {"4s": -380.671, "4p": -277.456, "4d": -145.66, "4f": 2.583, "5s": -53.574, "5p": -28.874, "5d": 5.481, "5f": 24.131, "6s": -4.86, "6p": 2.251, "6d": 34.808, "6f": 72.268, "7s": 2.884, "7p": 18.552, "7d": 125.23, "8s": 762.237, "8p": 96.782}},
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+                "levels": {"4s": -396.428, "4p": -286.572, "4d": -151.387, "4f": 0.837, "5s": -54.89, "5p": -29.471, "5d": 6.05, "5f": 25.76, "6s": -4.911, "6p": 2.249, "6d": 38.43, "6f": 77.55, "7s": 2.937, "7p": 18.777, "7d": 139.129, "8s": 768.798, "8p": 96.766}},
+    "Gd": {"electrons": 36, "ecp_core": 28, "method": "UHF/stuttgartrsc",
+                "levels": {"4s": -425.809, "4p": -304.76, "4d": -168.766, "4f": -9.005, "5s": -64.448, "5p": -36.227, "5d": 3.14, "5f": 22.88, "6s": -6.743, "6p": 0.699, "6d": 41.922, "6f": 73.004, "7s": 2.414, "7p": 16.325, "7d": 162.712, "8s": 784.721, "8p": 88.02}},
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+                "levels": {"4s": -412.207, "4p": -309.574, "4d": -160.472, "4f": -3.609, "5s": -55.796, "5p": -31.388, "5d": 7.846, "5f": 26.461, "6s": -4.925, "6p": 2.535, "6d": 52.995, "6f": 82.239, "7s": 3.11, "7p": 20.402, "7d": 193.151, "8s": 691.091, "8p": 99.39}},
+    "Dy": {"electrons": 38, "ecp_core": 28, "method": "UHF/stuttgartrsc",
+                "levels": {"4s": -434.576, "4p": -314.453, "4d": -165.484, "4f": -5.479, "5s": -58.344, "5p": -31.665, "5d": 8.783, "5f": 27.055, "6s": -5.051, "6p": 2.611, "6d": 58.574, "6f": 84.902, "7s": 3.049, "7p": 20.733, "7d": 212.39, "8s": 870.849, "8p": 100.72}},
+    "Ho": {"electrons": 39, "ecp_core": 28, "method": "UHF/stuttgartrsc",
+                "levels": {"4s": -463.811, "4p": -321.493, "4d": -168.195, "4f": -7.467, "5s": -60.975, "5p": -32.077, "5d": 9.288, "5f": 27.698, "6s": -5.138, "6p": 2.705, "6d": 60.102, "6f": 87.45, "7s": 3.219, "7p": 22.746, "7d": 215.409, "8s": 783.722, "8p": 118.515}},
+    "Er": {"electrons": 40, "ecp_core": 28, "method": "UHF/stuttgartrsc",
+                "levels": {"4s": -497.152, "4p": -349.506, "4d": -182.885, "4f": -21.974, "5s": -73.723, "5p": -43.144, "5d": 16.355, "5f": 22.902, "6s": -8.662, "6p": 8.632, "6d": 164.262, "6f": 81.722, "7s": -0.282, "7p": 87.135, "7d": 580.513, "8s": 577.489, "8p": 698.003}},
+    "Tm": {"electrons": 41, "ecp_core": 28, "method": "UHF/stuttgartrsc",
+                "levels": {"4s": -513.641, "4p": -355.268, "4d": -186.996, "4f": -24.579, "5s": -75.162, "5p": -43.879, "5d": 17.544, "5f": 23.615, "6s": -8.746, "6p": 10.07, "6d": 170.686, "6f": 84.435, "7s": -0.272, "7p": 99.316, "7d": 604.766, "8s": 598.749, "8p": 736.796}},
+    "Yb": {"electrons": 42, "ecp_core": 28, "method": "RHF/stuttgartrsc",
+                "levels": {"4s": -511.544, "4p": -352.4, "4d": -168.992, "4f": -14.312, "5s": -64.636, "5p": -34.639, "5d": 22.037, "5f": 31.632, "6s": -5.243, "6p": 16.885, "6d": 142.926, "6f": 103.838, "7s": 1.989, "7p": 112.991, "7d": 473.442, "8s": 191.032, "8p": 742.28}},
+    "Lu": {"electrons": 17, "ecp_core": 54, "method": "UHF/crenbl",
+                "levels": {"4f": -25.405, "5d": 1.337, "5f": 56.044, "6s": -7.943, "6p": -0.447, "6d": 3.422, "6f": 222.172, "7s": 1.259, "7p": 2.528, "7d": 10.287, "7f": 738.535, "8s": 6.998, "8p": 9.953, "8d": 27.561, "8f": 2388.48, "9s": 43.151, "9p": 36.057, "9d": 73.23, "9f": 8673.216, "10s": 239.248, "10p": 94.622, "10d": 1311.319, "11s": 2728.426, "11p": 333.176}},
+    "Pb": {"electrons": 22, "ecp_core": 60, "method": "UHF/def2-svp",
+                "levels": {"5s": -167.936, "5p": -104.869, "5d": -29.171, "6s": -15.313, "6p": -1.768, "6d": 13.129, "7s": 8.28, "7p": 10.027, "8s": 1535.58, "8p": 554.506}},
+    "Bi": {"electrons": 23, "ecp_core": 60, "method": "UHF/def2-svp",
+                "levels": {"5s": -181.758, "5p": -115.801, "5d": -35.589, "6s": -18.445, "6p": -3.762, "6d": 13.903, "7s": 9.32, "7p": 11.84, "8s": 1481.155, "8p": 584.209}},
+}