def _get_strained_cell_tasks(self, cell_orig):
tasks = []
for i, cell in enumerate(get_strained_cells(cell_orig, self._strains)):
tasks.append(
self._get_equilibrium_task(index=1,
cell=cell,
max_iteration=3,
min_iteration=1,
directory="strain-%02d" % i))
return tasks
def _get_plus_minus_tasks(self, cell):
cell_plus, cell_minus = get_strained_cells(cell, [0.01, -0.01])
plus = self._get_equilibrium_task(index=1,
cell=cell_plus,
max_iteration=3,
min_iteration=1,
directory="plus")
minus = self._get_equilibrium_task(index=1,
cell=cell_minus,
max_iteration=3,
min_iteration=1,
directory="minus")
return plus, minus
def _prepare_phonons(self):
self._stage = 3
self._status = "phonons"
if self._supercell_matrix is None:
self._supercell_matrix = estimate_supercell_matrix(
cell,
max_num_atoms=self._max_num_atoms)
if self._estimate_strain:
self._strains = self._get_estimated_strains()
cell = self.get_cell()
cells = get_strained_cells(cell, self._strains)
tasks = self._get_phonon_tasks(cells)
self._all_tasks += tasks
self._tasks = tasks
def next(self):
if self._stage == 0: # Equilibrium
if self._status == "next":
if self._estimate_strain:
self._prepare_electric_eos()
return self._tasks
else:
self._prepare_phonons()
return self._tasks
elif (self._status == "terminate" and self._traverse == "restart"):
self._traverse = False
self._set_stage0()
return self._tasks
elif self._stage == 1: # EoS
if self._status == "next":
if self._estimate_strain:
self._prepare_mode_gruneisen()
return self._tasks
elif (self._status == "terminate" and self._traverse == "restart"):
self._traverse = False
self._prepare_electric_eos()
return self._tasks
elif self._stage == 2: # Mode Gruneisen
if self._status == "next":
self._prepare_phonons()
if self._tasks:
return self._tasks
elif (self._status == "terminate" and self._traverse == "restart"):
self._traverse = False
terminated = []
for i, task in enumerate(self._tasks):
if task.get_status() == "terminate":
terminated.append(i)
cells = [task.get_cell()
for task in self._all_tasks[1].get_all_tasks()[2:5]]
tasks = self._get_phonon_tasks(cells, is_cell_relaxed=True)
self._tasks = []
for i in terminated:
self._tasks.append(tasks[i])
self._all_tasks[i + 2] = tasks[i]
self._status = "mode_gruneisen"
return self._tasks
else: # QHA
if self._status == "next":
if self._calculate_quasiharmonic_phonon():
self._status = "done"
else:
self._status = "terminate"
elif (self._status == "terminate" and self._traverse == "restart"):
self._traverse = False
terminated = []
for i, task in enumerate(self._tasks):
if task.get_status() == "terminate":
terminated.append(i)
if len(terminated) > 0:
self._tasks = []
cells = get_strained_cells(self.get_cell(), self._strains)
tasks = self._get_phonon_tasks(cells)
for i in terminated:
self._tasks.append(tasks[i])
if self._estimate_strain:
self._all_tasks[i + 5] = tasks[i]
else:
self._all_tasks[i + 2] = tasks[i]
self._status = "phonons"
return self._tasks
self._tasks = []
self._write_yaml()
raise StopIteration
