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Unverified Commit 3596f612 authored by Gao, Xiang's avatar Gao, Xiang Committed by GitHub
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Map atoms to central cell before computing energy (#214)

parent 95c3206b
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Showing with 6 additions and 2 deletions
torchani/ase.py
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...@@ -57,13 +57,17 @@ class Calculator(ase.calculators.calculator.Calculator): ...@@ -57,13 +57,17 @@ class Calculator(ase.calculators.calculator.Calculator):
device=self.device) device=self.device)
pbc = torch.tensor(self.atoms.get_pbc().astype(numpy.uint8), dtype=torch.uint8, pbc = torch.tensor(self.atoms.get_pbc().astype(numpy.uint8), dtype=torch.uint8,
device=self.device) device=self.device)
# print(cell, pbc) pbc_enabled = bool(pbc.any().item())
species = self.species_to_tensor(self.atoms.get_chemical_symbols()).to(self.device) species = self.species_to_tensor(self.atoms.get_chemical_symbols()).to(self.device)
species = species.unsqueeze(0) species = species.unsqueeze(0)
coordinates = torch.tensor(self.atoms.get_positions()) coordinates = torch.tensor(self.atoms.get_positions())
coordinates = coordinates.unsqueeze(0).to(self.device).to(self.dtype) \ coordinates = coordinates.unsqueeze(0).to(self.device).to(self.dtype) \
.requires_grad_('forces' in properties) .requires_grad_('forces' in properties)
_, energy = self.whole((species, coordinates, cell, pbc)) if pbc_enabled:
coordinates = utils.map2central(cell, coordinates, pbc)
_, energy = self.whole((species, coordinates, cell, pbc))
else:
_, energy = self.whole((species, coordinates))
energy *= ase.units.Hartree energy *= ase.units.Hartree
self.results['energy'] = energy.item() self.results['energy'] = energy.item()
if 'forces' in properties: if 'forces' in properties:
......
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