class DP(Calculator):
name = "DP"
implemented_properties = ["energy", "forces", "stress"]
def __init__(self, model, label="DP", type_dict=None, **kwargs):
Calculator.__init__(self, label=label, **kwargs)
self.dp = DeepPot(model)
if type_dict:
self.type_dict = type_dict
else:
self.type_dict = dict(
zip(self.dp.get_type_map(), range(self.dp.get_ntypes())))
def calculate(self,
atoms=None,
properties=["energy", "forces", "stress"],
system_changes=all_changes):
coord = atoms.get_positions().reshape([1, -1])
cell = atoms.get_cell().reshape([1, -1])
symbols = atoms.get_chemical_symbols()
atype = [self.type_dict[k] for k in symbols]
e, f, v = self.dp.eval(coord, cell, atype)
self.results['energy'] = e[0]
self.results['forces'] = f[0]
self.results['stress'] = v[0]
class DP_fparam(Calculator):
"""
modify from DP class of deepmd
the vanilla one does not support fparam
"""
name = "DP"
implemented_properties = ["energy", "forces", "stress"]
def __init__(self, model, label="DP", fparam=0, **kwargs):
Calculator.__init__(self, label=label, **kwargs)
self.dp = DeepPot(model)
self.type_dict = dict(
zip(self.dp.get_type_map(), range(self.dp.get_ntypes())))
self.fparam = [fparam]
def calculate(self,
atoms=None,
properties=["energy", "forces", "stress"],
system_changes=all_changes):
coord = atoms.get_positions().reshape([1, -1])
cell = atoms.get_cell().reshape([1, -1])
symbols = atoms.get_chemical_symbols()
atype = [self.type_dict[k] for k in symbols]
e, f, v = self.dp.eval(coord, cell, atype, fparam=self.fparam)
self.results['energy'] = e[0]
self.results['forces'] = f[0]
self.results['stress'] = v[0]
class DP(Calculator):
name = "DP"
implemented_properties = ["energy", "forces", "virial", "stress"]
def __init__(self, model, label="DP", type_dict=None, **kwargs):
Calculator.__init__(self, label=label, **kwargs)
self.dp = DeepPot(model)
if type_dict:
self.type_dict = type_dict
else:
self.type_dict = dict(
zip(self.dp.get_type_map(), range(self.dp.get_ntypes())))
def calculate(self,
atoms=None,
properties=["energy", "forces", "virial"],
system_changes=all_changes):
coord = atoms.get_positions().reshape([1, -1])
if sum(atoms.get_pbc()) > 0:
cell = atoms.get_cell().reshape([1, -1])
else:
cell = None
symbols = atoms.get_chemical_symbols()
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]
self.results['forces'] = f[0]
self.results['virial'] = v[0].reshape(3, 3)
# convert virial into stress for lattice relaxation
if "stress" in properties:
if sum(atoms.get_pbc()) > 0:
# the usual convention (tensile stress is positive)
# stress = -virial / volume
stress = -0.5 * (v[0].copy() +
v[0].copy().T) / atoms.get_volume()
# Voigt notation
self.results['stress'] = stress.flat[[0, 4, 8, 5, 2, 1]]
else:
raise PropertyNotImplementedError
