def write(self):
line(**self.kwargs)
print_label("Symmetry analysis", **self.kwargs)
line(**self.kwargs)
for i, record in enumerate(self.data):
self.write_single(
i,
crystal=[
periodicTableElement[record['std_types'][mapping] - 1]
for mapping in record['mapping_to_primitive']
])
def print_crystal_info(**kwargs):
try:
print_label(kwargs['title'])
except KeyError:
print("placeholder", end="")
try:
print_label("Size: %dx%dx%d" % (kwargs['copies']),
labelStyle=Color.bold)
except KeyError:
print_label("Size: 1x1x1", labelStyle=Color.bold)
try:
print_crystal(kwargs['crystal'], directions=kwargs['directions'])
except KeyError:
print("", end="")
try:
print_label("Reference atom in the system is No. %d:" %
(kwargs['reference'] + 1),
atoms=[kwargs['crystal'][kwargs['reference']]],
vectorStyle=Color.darkcyan,
labelStyle=Color.bold)
except KeyError:
print("", end="")
try:
print_moments(kwargs['moments'], cell=kwargs['crystal'])
except KeyError:
print("", end="")
def print_equations(equations, isNotRedundant=False):
print_label("System of equations:", labelStyle=Color.bold)
for equation in equations:
print_vector(equation)
if not isNotRedundant:
print_label("Redundant system of equations.",
labelStyle=Color.bold)
print_label(
"Least square method is to be used to obtain Heisenberg model.",
labelStyle=Color.bold)
print_label("It may be better. But it may also mess everything.",
labelStyle=Color.bold)
else:
print_label("det SoE = %.1e" % np.linalg.det(equations),
labelStyle=Color.bold)
def print_solver_status(configs):
if configs > 1e6:
try:
print_label("Checking total number of configurations: %.2e" %
float(configs),
labelStyle=Color.bold + Color.darkred)
except OverflowError:
print_label(
"Checking total number of configurations: incomprehensible",
labelStyle=Color.bold + Color.darkred)
else:
print_label("Checking total number of configurations: %d" %
configs,
labelStyle=Color.bold + Color.darkred)
print_label("Preparing and running ASA-solver...",
labelStyle=Color.bold + Color.blue)
def __del__(self):
print_label("Found %d unique configurations"%len(np.loadtxt('best.flips',bool)),
labelStyle=Color.bold+Color.darkgreen)
del self.tmpFiles
del self.builder