How to insert symmetry tolerance (symprec) tag in the hiPhive python script?

hiPhive
1

import numpy as np
from hiphive import ForceConstantPotential, StructureContainer
from hiphive import enforce_rotational_sum_rules
from hiphive.fitting import Optimizer
from hiphive import ForceConstants
from hiphive import ClusterSpace
from ase.io import read
from hiphive.utilities import extract_parameters

cutoffs = [9,4]
#prim = read(‘POSCAR’)
supercell = read(‘SPOSCAR’)
fcs = ForceConstants.read_phonopy(supercell, ‘fc2.hdf5’)
cs = ClusterSpace(supercell, cutoffs)
parameters = extract_parameters(fcs, cs)
parameters_huang = enforce_rotational_sum_rules(
cs, parameters, [‘Huang’])
parameters_bornhuang = enforce_rotational_sum_rules(
cs, parameters, [‘Born-Huang’])
parameters_rot = enforce_rotational_sum_rules(
cs, parameters, [‘Huang’, ‘Born-Huang’])

fcp_normal = ForceConstantPotential(cs, parameters)
fcp_huang = ForceConstantPotential(cs, parameters_huang)
fcp_bornhuang = ForceConstantPotential(cs, parameters_bornhuang)
fcp_rot = ForceConstantPotential(cs, parameters_rot)

fcp_normal.write(‘fcp_normal.fcp’)
fcp_huang.write(‘fcp_huang.fcp’)
fcp_bornhuang.write(‘fcp_bornhuang.fcp’)
fcp_rot.write(‘fcp_rot.fcp’)
fcs2 = fcp_rot.get_force_constants(supercell)
fcs2.write_to_phonopy(“FORCE_CONSTANTS”)

2

You can change it when initialising the ClusterSpace, see here Cluster space — hiPhive documentation