def __init__(self, element, r_cut, sigma_2b, sigma_3b, theta_2b, theta_3b, noise, rep_sig=1, **kwargs):
super().__init__()
self.element = element
self.r_cut = r_cut
self.rep_sig = rep_sig
kernel_2b = kernels.TwoBodySingleSpeciesKernel(
theta=[sigma_2b, theta_2b, r_cut])
self.gp_2b = gp.GaussianProcess(
kernel=kernel_2b, noise=noise, **kwargs)
kernel_3b = kernels.ThreeBodySingleSpeciesKernel(
theta=[sigma_3b, theta_3b, r_cut])
self.gp_3b = gp.GaussianProcess(
kernel=kernel_3b, noise=noise, **kwargs)
self.grid_2b, self.grid_3b, self.grid_start, self.grid_num = None, None, None, None
def __init__(self, elements, r_cut, sigma_2b, sigma_3b, theta_2b, theta_3b, noise, rep_sig=1, **kwargs):
super().__init__()
self.elements = list(np.sort(elements))
self.r_cut = r_cut
self.rep_sig = rep_sig
kernel_2b = kernels.TwoBodyManySpeciesKernel(
theta=[sigma_2b, theta_2b, r_cut])
self.gp_2b = gp.GaussianProcess(
kernel=kernel_2b, noise=noise, **kwargs)
kernel_3b = kernels.ThreeBodyManySpeciesKernel(
theta=[sigma_3b, theta_3b, r_cut])
self.gp_3b = gp.GaussianProcess(
kernel=kernel_3b, noise=noise, **kwargs)
self.grid_2b, self.grid_3b, self.grid_start, self.grid_num_2b, self.grid_num_3b = {
}, {}, None, None, None
def __init__(self, element, r_cut, sigma, theta, noise, **kwargs):
super().__init__()
self.element = element
self.r_cut = r_cut
kernel = kernels.ThreeBodySingleSpeciesKernel(
theta=[sigma, theta, r_cut])
self.gp = gp.GaussianProcess(kernel=kernel, noise=noise, **kwargs)
self.grid, self.grid_start, self.grid_num = None, None, None
def __init__(self, elements, r_cut, sigma, theta, noise, **kwargs):
super().__init__()
self.elements = list(np.sort(elements))
self.r_cut = r_cut
kernel = kernels.ThreeBodyManySpeciesKernel(
theta=[sigma, theta, r_cut])
self.gp = gp.GaussianProcess(kernel=kernel, noise=noise, **kwargs)
self.grid, self.grid_start, self.grid_num = {}, None, None