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Allow modifying cutoff values from ASE calculator #154

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Allow modifying cutoff values from ASE calculator #154

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38 changes: 32 additions & 6 deletions python/dftd3/ase.py
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Original file line number Diff line number Diff line change
Expand Up @@ -40,6 +40,7 @@
method None Method to calculate dispersion for
damping None Damping function to use
params_tweaks None Optional dict with the damping parameters
realspace_cutoff None Optional dict to override cutoff values
cache_api True Reuse generate API objects (recommended)
======================== ============ ============================================

Expand All @@ -63,6 +64,20 @@
for damping parameters of a given method and prefers special two-body only
damping parameters if available!

The realspace cutoff parameters allow adjusting the distance values for which
interactions are considered

================== =========== ==========================================
Realspace cutoff Default Description
================== =========== ==========================================
disp2 60 * Bohr Pairwise dispersion interactions
disp3 40 * Bohr Triple dispersion interactions
cn 40 * Bohr Coordination number counting
================== =========== ==========================================

Values provided in the dict are expected to be in Angstrom. When providing values
in Bohr divide the inputs by the `ase.units.Bohr` constant.

Example
-------
>>> from ase.build import molecule
Expand Down Expand Up @@ -144,6 +159,7 @@ class DFTD3(Calculator):
"method": None,
"damping": None,
"params_tweaks": {},
"realspace_cutoff": {},
"cache_api": True,
}

Expand Down Expand Up @@ -235,8 +251,18 @@ def _create_api_calculator(self) -> DispersionModel:
_periodic,
)

except RuntimeError:
raise InputError("Cannot construct dispersion model for dftd3")
except RuntimeError as e:
raise InputError("Cannot construct dispersion model for dftd3") from e

try:
if self.parameters.realspace_cutoff:
disp2 = self.parameters.realspace_cutoff.get("disp2", 60.0 * Bohr) / Bohr
disp3 = self.parameters.realspace_cutoff.get("disp3", 40.0 * Bohr ) / Bohr
cn = self.parameters.realspace_cutoff.get("cn", 40.0 * Bohr ) / Bohr

disp.set_realspace_cutoff(disp2=disp2, disp3=disp3, cn=cn)
except RuntimeError as e:
raise InputError("Cannot update realspace cutoff for dftd3") from e

return disp

Expand All @@ -247,8 +273,8 @@ def _create_damping_param(self) -> DampingParam:
params_tweaks = self.parameters.params_tweaks if self.parameters.params_tweaks else {"method": self.parameters.get("method")}
dpar = _damping_param[self.parameters.get("damping")](**params_tweaks)

except RuntimeError:
raise InputError("Cannot construct damping parameter for dftd3")
except RuntimeError as e:
raise InputError("Cannot construct damping parameter for dftd3") from e

return dpar

Expand All @@ -273,8 +299,8 @@ def calculate(

try:
_res = self._disp.get_dispersion(param=_dpar, grad=True)
except RuntimeError:
raise CalculationFailed("dftd3 could not evaluate input")
except RuntimeError as e:
raise CalculationFailed("dftd3 could not evaluate input") from e

# These properties are garanteed to exist for all implemented calculators
self.results["energy"] = _res.get("energy") * Hartree
Expand Down
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