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Merged
JMorado merged 1 commit into from
May 26, 2026
Merged

Add full HORTON partitioning options support #3

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33 changes: 27 additions & 6 deletions pyxdm/core/session.py
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Original file line number Diff line number Diff line change
Expand Up @@ -127,16 +127,32 @@ def setup_calculator(self) -> None:
self.calculator = XDMCalculator(self.mol)
logger.debug("XDM calculator initialized")

def setup_partition_schemes(self, schemes: list[str], proatomdb: Optional[str] = None) -> dict:
def setup_partition_schemes(self, schemes, proatomdb: Optional[str] = None) -> dict:
"""
Setup partitioning schemes for the session.

Parameters
----------
schemes : list of str
List of partitioning scheme names to use
schemes : list of str or dict
List of partitioning scheme names to use, or a dictionary mapping
scheme names to their configuration options.

If dict, keys are scheme names and values are dicts of kwargs:
- mbis: lmax (int, default=3), maxiter (int, default=500), threshold (float, default=1e-6)
- becke: lmax (int, default=3), k (int, default=3)
- hirshfeld: lmax (int, default=3)
- hirshfeld-i: lmax (int, default=3), maxiter (int, default=500), threshold (float, default=1e-6)
- iterative-stockholder: lmax (int, default=3), maxiter (int, default=500), threshold (float, default=1e-6)

Example:
schemes = {
"mbis": {"lmax": 4, "maxiter": 500, "threshold": 1e-6},
"hirshfeld-i": {"lmax": 3, "maxiter": 1000, "threshold": 1e-5},
"becke": {"lmax": 3, "k": 3}
}

proatomdb : str, optional
Path to proatom database for Hirshfeld schemes
Path to proatom database for Hirshfeld-based schemes (hirshfeld, hirshfeld-i)

Returns
-------
Expand All @@ -146,9 +162,14 @@ def setup_partition_schemes(self, schemes: list[str], proatomdb: Optional[str] =
self.partitions = {}
self.partition_schemes = {}

for scheme in schemes:
if isinstance(schemes, dict):
scheme_configs = schemes
else:
scheme_configs = {scheme: {} for scheme in schemes}

for scheme, config in scheme_configs.items():
try:
scheme_kwargs = {}
scheme_kwargs = config.copy() if config else {}
if proatomdb:
scheme_kwargs["proatom_db"] = proatomdb

Expand Down
65 changes: 47 additions & 18 deletions pyxdm/partitioning/partitioning.py
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Original file line number Diff line number Diff line change
Expand Up @@ -138,15 +138,24 @@ class BeckePartitioning(PartitioningScheme):

NAME: str = "becke"

def __init__(self) -> None:
def __init__(self, lmax: int = 3, k: int = 3) -> None:
"""
Initialize Becke partitioning.

Parameters
----------
lmax : int, default=3
Maximum angular momentum for multipole expansion
k : int, default=3
Order of the polynomials used in the Becke switching function

Returns
-------
None
"""
super().__init__()
self.lmax = lmax
self.k = k

def compute_weights(self, mol: Any, grid: Union[CustomGrid, Any]) -> None:
"""
Expand Down Expand Up @@ -178,6 +187,8 @@ def compute_weights(self, mol: Any, grid: Union[CustomGrid, Any]) -> None:
grid,
rho_total,
local=False,
lmax=self.lmax,
k=self.k,
)
becke.do_all()

Expand All @@ -195,21 +206,24 @@ class HirshfeldPartitioning(PartitioningScheme):

NAME: str = "hirshfeld"

def __init__(self, proatom_db: Optional[str] = None) -> None:
def __init__(self, proatom_db: Optional[str] = None, lmax: int = 3) -> None:
"""
Initialize Hirshfeld partitioning.

Parameters
----------
proatom_db : Optional[str], default=None
Path to pro-atom database. If None, uses default database.
lmax : int, default=3
Maximum angular momentum for multipole expansion

Returns
-------
None
"""
super().__init__()
self.proatom_db = proatom_db
self.lmax = lmax

def compute_weights(self, mol: Any, grid: Union[CustomGrid, Any]) -> None:
"""
Expand Down Expand Up @@ -249,6 +263,7 @@ def compute_weights(self, mol: Any, grid: Union[CustomGrid, Any]) -> None:
rho_total,
proatomdb,
local=False,
lmax=self.lmax,
)
hirshfeld.do_all()

Expand All @@ -272,6 +287,7 @@ def __init__(
proatom_db: Optional[str] = None,
maxiter: int = 500,
threshold: float = 1e-6,
lmax: int = 3,
) -> None:
"""
Initialize Hirshfeld-I partitioning.
Expand All @@ -284,6 +300,8 @@ def __init__(
Maximum number of iterations for convergence
threshold : float, default=1e-6
Convergence threshold for iterative process
lmax : int, default=3
Maximum angular momentum for multipole expansion

Returns
-------
Expand All @@ -293,6 +311,7 @@ def __init__(
self.proatom_db = proatom_db
self.maxiter = maxiter
self.threshold = threshold
self.lmax = lmax

def compute_weights(self, mol: Any, grid: Union[CustomGrid, Any]) -> None:
"""
Expand Down Expand Up @@ -328,6 +347,7 @@ def compute_weights(self, mol: Any, grid: Union[CustomGrid, Any]) -> None:
rho_total,
proatomdb,
local=False,
lmax=self.lmax,
maxiter=self.maxiter,
threshold=self.threshold,
)
Expand Down Expand Up @@ -364,6 +384,7 @@ def __init__(
self,
maxiter: int = 500,
threshold: float = 1e-6,
lmax: int = 3,
) -> None:
"""
Initialize Iterative Stockholder partitioning.
Expand All @@ -374,10 +395,13 @@ def __init__(
Maximum number of iterations for self-consistent procedure
threshold : float, default=1e-6
Convergence threshold for density changes between iterations
lmax : int, default=3
Maximum angular momentum for multipole expansion
"""
super().__init__()
self.maxiter = maxiter
self.threshold = threshold
self.lmax = lmax

def compute_weights(self, mol: Any, grid: Union[CustomGrid, Any]) -> None:
"""
Expand All @@ -404,6 +428,7 @@ def compute_weights(self, mol: Any, grid: Union[CustomGrid, Any]) -> None:
mol.pseudo_numbers,
grid,
rho_total,
lmax=self.lmax,
maxiter=self.maxiter,
threshold=self.threshold,
)
Expand All @@ -425,7 +450,7 @@ class MBISPartitioning(PartitioningScheme):

NAME: str = "mbis"

def __init__(self, maxiter: int = 500, threshold: float = 1e-6) -> None:
def __init__(self, maxiter: int = 500, threshold: float = 1e-6, lmax: int = 3) -> None:
"""Initialize MBIS partitioning.

Parameters
Expand All @@ -434,10 +459,13 @@ def __init__(self, maxiter: int = 500, threshold: float = 1e-6) -> None:
Maximum number of iterations for convergence
threshold : float, default=1e-6
Convergence threshold for iterative process
lmax : int, default=3
Maximum angular momentum for multipole expansion
"""
super().__init__()
self.maxiter = maxiter
self.threshold = threshold
self.lmax = lmax

def compute_weights(self, mol: Any, grid: Union[CustomGrid, Any]) -> None:
"""Create MBIS partition object for grid projection.
Expand All @@ -463,6 +491,7 @@ def compute_weights(self, mol: Any, grid: Union[CustomGrid, Any]) -> None:
mol.pseudo_numbers,
grid,
rho_total,
lmax=self.lmax,
maxiter=self.maxiter,
threshold=self.threshold,
)
Expand Down Expand Up @@ -504,11 +533,11 @@ def create_scheme(cls, scheme_name: str, **kwargs: Any) -> "PartitioningScheme":
**kwargs
Additional keyword arguments passed to the scheme constructor.
Different schemes accept different parameters:
- mbis: maxiter, threshold, agspec
- becke: (no parameters)
- hirshfeld: proatom_db
- hirshfeld-i: proatom_db, maxiter, threshold
- iterstock/iterative-stockholder/is: maxiter, threshold
- mbis: lmax, maxiter, threshold
- becke: lmax, k
- hirshfeld: proatom_db, lmax
- hirshfeld-i: proatom_db, lmax, maxiter, threshold
- iterative-stockholder: lmax, maxiter, threshold

Returns
-------
Expand All @@ -526,20 +555,20 @@ def create_scheme(cls, scheme_name: str, **kwargs: Any) -> "PartitioningScheme":

# Filter kwargs based on scheme requirements
if scheme_name in [BeckePartitioning.NAME]:
# Becke doesn't accept any special parameters
filtered_kwargs = {}
# Becke accepts lmax, k
filtered_kwargs = {k: v for k, v in kwargs.items() if k in ["lmax", "k"]}
elif scheme_name in [HirshfeldPartitioning.NAME]:
# Hirshfeld only accepts 'proatom_db'
filtered_kwargs = {k: v for k, v in kwargs.items() if k in ["proatom_db"]}
# Hirshfeld accepts proatom_db, lmax
filtered_kwargs = {k: v for k, v in kwargs.items() if k in ["proatom_db", "lmax"]}
elif scheme_name in [HirshfeldIPartitioning.NAME]:
# Hirshfeld-I accepts proatom_db, maxiter, threshold
filtered_kwargs = {k: v for k, v in kwargs.items() if k in ["proatom_db", "maxiter", "threshold"]}
# Hirshfeld-I accepts proatom_db, lmax, maxiter, threshold
filtered_kwargs = {k: v for k, v in kwargs.items() if k in ["proatom_db", "lmax", "maxiter", "threshold"]}
elif scheme_name in [IterativeStockholderPartitioning.NAME, "iterstock", "is"]:
# Iterative Stockholder accepts maxiter, threshold
filtered_kwargs = {k: v for k, v in kwargs.items() if k in ["maxiter", "threshold"]}
# Iterative Stockholder accepts lmax, maxiter, threshold
filtered_kwargs = {k: v for k, v in kwargs.items() if k in ["lmax", "maxiter", "threshold"]}
else:
# MBIS accepts maxiter, threshold, agspec
filtered_kwargs = {k: v for k, v in kwargs.items() if k in ["maxiter", "threshold"]}
# MBIS accepts lmax, maxiter, threshold
filtered_kwargs = {k: v for k, v in kwargs.items() if k in ["lmax", "maxiter", "threshold"]}

scheme_class = cls._schemes[scheme_name]
result = scheme_class(**filtered_kwargs)
Expand Down
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