from pathlib import Path import numpy as np from numpy.polynomial import Polynomial from numpy.typing import NDArray from scipy.interpolate import CubicSpline from scipy.linalg import eigh_tridiagonal class Config: def __init__(self, path): current_line = 0 # Ensure Path object if path is not Path: path = Path(path) def next_parameter(fd): '''Read next parameter, ignoring comments or empty lines''' content = None nonlocal current_line while not content: str = fd.readline() current_line += 1 index = str.find('#') content = str[0:index].strip() return content with open(path, 'r') as fd: try: self.mass = float(next_parameter(fd)) start, end, steps = next_parameter(fd).split() self.interval = [float(start), float(end), int(steps)] self.eig_interval = [int(attr) - 1 for attr in next_parameter(fd).split()] self.interpolation = next_parameter(fd) npoints = int(next_parameter(fd)) self.points = np.zeros((npoints, 2)) for i in range(npoints): line = next_parameter(fd) self.points[i] = np.array([float(comp) for comp in line.split()]) # TODO: don't be a moron, catch only relevant exceptions except: print('Syntax error in \'{}\' line {}'.format(path.name, current_line)) raise ValueError() def potential_interp(interpolation, points): if interpolation == 'linear': def line(x): return np.interp(x, points[:, 0], points[:, 1]) return line elif interpolation == 'polynomial': poly = Polynomial.fit(points[:, 0], points[:, 1], points.shape[0] - 1) return poly elif interpolation == 'cspline': cs = CubicSpline(points[:, 0], points[:, 1]) return cs raise ValueError() def build_potential(config: Config): start, end, steps = config.interval potential = np.zeros((steps, 2)) potential[:, 0] = np.linspace(start, end, steps) delta = np.abs(potential[1, 0] - potential[0, 0]) interp = potential_interp(config.interpolation, config.points) potential[:, 1] = interp(potential[:, 0]) return potential, delta def solve_schroedinger(mass, potential, delta, eig_interval=None): ''' returns eigen values and wave functions specified by eig_interval ''' n = potential.shape[0] a = 1 / mass / delta**2 w, v = eigh_tridiagonal(a + potential, -a * np.ones(n - 1, dtype=np.float64) / 2.0, select='i', select_range=eig_interval) # Normalize eigenfunctions for i in range(w.shape[0]): v[:, i] /= np.sqrt(delta * np.sum(np.abs(v[:, i])**2)) return w, v