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add free_energy to ase calculator #1667

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Merged
wanghan-iapcm merged 1 commit into from
Apr 29, 2022
Merged

add free_energy to ase calculator #1667

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4 changes: 3 additions & 1 deletion deepmd/calculator.py
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Original file line number Diff line number Diff line change
Expand Up @@ -54,7 +54,7 @@ class DP(Calculator):
"""

name = "DP"
implemented_properties = ["energy", "forces", "virial", "stress"]
implemented_properties = ["energy", "free_energy", "forces", "virial", "stress"]

def __init__(
self,
Expand Down Expand Up @@ -102,6 +102,8 @@ def calculate(
atype = [self.type_dict[k] for k in symbols]
e, f, v = self.dp.eval(coords=coord, cells=cell, atom_types=atype)
self.results['energy'] = e[0][0]
# see https://gitlab.com/ase/ase/-/merge_requests/2485
self.results['free_energy'] = e[0][0]
self.results['forces'] = f[0]
self.results['virial'] = v[0].reshape(3, 3)

Expand Down