def check_state(self, atoms, tol=1e-15):
"""Check for system changes since last calculation."""
def compare_dict(d1, d2):
"""Helper function to compare dictionaries"""
# Use symmetric difference to find keys which aren't shared
# for python 2.7 compatiblity
if set(d1.keys()) ^ set(d2.keys()):
return False
# Check for differences in values
for key, value in d1.items():
if np.any(value != d2[key]):
return False
return True
# First we check for default changes
system_changes = Calculator.check_state(self, atoms, tol=tol)
# We now check if we have made any changes to the input parameters
# XXX: Should we add these parameters to all_changes?
for param_string, old_dict in self.param_state.items():
param_dict = getattr(self, param_string) # Get current param dict
if not compare_dict(param_dict, old_dict):
system_changes.append(param_string)
return system_changes
def check_state(self, atoms, tol=1.0e-10):
# Transforming the unit cell to conform to LAMMPS' convention for
# orientation (c.f. https://lammps.sandia.gov/doc/Howto_triclinic.html)
# results in some precision loss, so we use bit larger tolerance than
# machine precision here. Note that there can also be precision loss
# related to how many significant digits are specified for things in
# the LAMMPS input file.
return Calculator.check_state(self, atoms, tol)
def check_state(self, atoms, tol=1e-15):
system_changes = Calculator.check_state(self, atoms, tol)
if 'positions' not in system_changes:
if self.hamiltonian:
if self.hamiltonian.vext:
if self.hamiltonian.vext.vext_g is None:
# QMMM atoms have moved:
system_changes.append('positions')
return system_changes
def check_state(self, atoms):
system_changes = Calculator.check_state(self, atoms)
# Ignore boundary conditions:
if 'pbc' in system_changes:
system_changes.remove('pbc')
# There's no periodicity in psi4
if 'cell' in system_changes:
system_changes.remove('cell')
return system_changes
def check_state(self, atoms, tol=1e-15):
system_changes = Calculator.check_state(self, atoms, tol)
if self.pcpot and self.pcpot.mmpositions is not None:
system_changes.append('positions')
return system_changes
def check_state(self, atoms, tol=1e-15):
if self.calculation_always_required:
return all_changes
return Calculator.check_state(self, atoms, tol)
def check_state(self, atoms, tol=1e-15):
system_changes = Calculator.check_state(self, atoms, tol)
if self.pcpot and self.pcpot.mmpositions is not None:
system_changes.append('positions')
return system_changes
def check_state(self, atoms):
system_changes = Calculator.check_state(self, atoms)
return system_changes
