def get_chgl(self):
dim = 2
num_gl_fields = dim
M = 1.0
alpha = 0.1
dt = 0.001
gl_damping = M
grad_coeff = [[alpha, 0.5 * alpha], [0.5 * alpha, alpha]]
return PyCHGLRealSpace(dim, self.L, self.prefix, num_gl_fields, M,
alpha, dt, gl_damping, grad_coeff)
def main(prefix, start, startfile, initfunc, dx=30.0, steps=0, update_freq=0):
#prefix = "data/almgsi_chgl_random_seed_strain_noise2/chgl"
#prefix = "data/almgsi_chgl_3D_surface_3nm_64_strain_meV/chgl"
#prefix = "data/almgsi_chgl_3D_MLdx1_1nm_64_strain_meV/chgl"
#prefix = "/work/sophus/almgsi_chgl_3D_MLdx1_3nm_64_strain_meV/chgl"
dim = 3
L = 128
num_gl_fields = 3
M = 0.1 / dx**2
alpha = 5.0
dt = 0.003
gl_damping = M / dx**2
coeff, terms = get_polyterms(FNAME)
poly = PyPolynomial(4)
poly1 = PyPolynomial(1)
with open(FNAME, 'r') as infile:
info = json.load(infile)
# kernel = PyGaussianKernel(info["kernel"]["std_dev"])
# regressor = PyKernelRegressor(
# info["kernel_regressor"]["xmin"],
# info["kernel_regressor"]["xmax"])
# regressor.set_kernel(kernel)
# regressor.set_coeff(info["kernel_regressor"]["coeff"])
grad_coeff = info["gradient_coeff"]
for item in info["terms"]:
c = item["coeff"]
powers = item["powers"]
poly.add_term(c, PyPolynomialTerm(powers))
print(c, powers)
N = len(info["conc_phase1"])
for i, c in enumerate(info["conc_phase1"]):
poly1.add_term(c, PyPolynomialTerm([N - i - 1]))
alpha = grad_coeff[0] / dx**2
b1 = grad_coeff[1] / dx**2
b2 = grad_coeff[2] / dx**2
#gradient_coeff = [[b2, b1, b2],
# [b1, b2, b2],
# [b2, b2, b1]]
gradient_coeff = [[b1, b2, b1], [b2, b1, b1], [b1, b1, b2]]
print(gradient_coeff)
chgl = PyCHGLRealSpace(dim, L, prefix, num_gl_fields, M, alpha, dt,
gl_damping, gradient_coeff)
# landau = PyTwoPhaseLandau()
# landau.set_polynomial(poly)
# landau.set_kernel_regressor(regressor)
# landau.set_discontinuity(info["discontinuity_conc"], info["discontinuity_jump"])
landau = PyQuadraticTwoPhasePoly()
landau.set_poly_phase1(poly1)
landau.set_poly_phase2(poly)
chgl.set_free_energy_quadratic(landau)
chgl.use_adaptive_stepping(1E-10, 1, 0.1)
#chgl.set_field_update_rate(10)
#chgl.set_strain_update_rate(100)
chgl.build3D()
add_strain(chgl)
chgl.conserve_volume(1)
if startfile is not None:
chgl.from_file(prefix + startfile)
else:
if initfunc == "precipitate_square":
chgl.from_npy_array(precipitates_square(L))
elif initfunc == "matsuda":
chgl.from_npy_array(create_matsuda(L))
elif initfunc == 'prec_square_bck':
chgl.from_npy_array(precipitate_square_bck(L))
else:
raise ValueError("Unknown init function!")
chgl.run(steps, update_freq, start=start)
chgl.save_free_energy_map(prefix + "_free_energy_map.grid")
def main():
#prefix = "data/almgsi_chgl_random_seed_strain_noise2/chgl"
prefix = "data/almgsi_chgl_3D_surface_1nm_64_strain_consistent/chgl"
dx = 10.0 # Discretisation in angstrom
dim = 3
L = 64
num_gl_fields = 3
M = 0.1
alpha = 5.0
dt = 1.0
gl_damping = M
coeff, terms = get_polyterms(FNAME)
poly = PyPolynomial(4)
with open(FNAME, 'r') as infile:
info = json.load(infile)
kernel = PyGaussianKernel(info["kernel"]["std_dev"])
regressor = PyKernelRegressor(info["kernel_regressor"]["xmin"],
info["kernel_regressor"]["xmax"])
regressor.set_kernel(kernel)
regressor.set_coeff(info["kernel_regressor"]["coeff"])
grad_coeff = info["gradient_coeff"]
for item in info["terms"]:
c = item["coeff"]
powers = item["powers"]
poly.add_term(c, PyPolynomialTerm(powers))
print(c, powers)
alpha = grad_coeff[0] / dx**2
b1 = grad_coeff[1] / dx**2
b2 = grad_coeff[2] / dx**2
gradient_coeff = [[b2, b1, b2], [b1, b2, b2], [b2, b2, b1]]
print(gradient_coeff)
chgl = PyCHGLRealSpace(dim, L, prefix, num_gl_fields, M, alpha, dt,
gl_damping, gradient_coeff)
landau = PyTwoPhaseLandau()
landau.set_polynomial(poly)
landau.set_kernel_regressor(regressor)
landau.set_discontinuity(info["discontinuity_conc"],
info["discontinuity_jump"])
chgl.set_free_energy(landau)
#chgl.from_npy_array(precipitates_square(L))
chgl.use_adaptive_stepping(1E-10, 1, 0.05)
chgl.build3D()
add_strain(chgl)
chgl.from_file(prefix + "00000053000.grid")
chgl.run(500000, 5000, start=53000)
chgl.save_free_energy_map(prefix + "_free_energy_map.grid")