[Python] Solving TISE using solve_ivp and then a root finder

Discussão em 'Python' iniciado por Stack, Dezembro 30, 2024.

  1. Stack

    Stack Membro Participativo

    I am solving the TISE for x between 0 and L. I am given the boundary conditions that at x=0, phi(0)=0 and dphi(0)/dx=1. I also know that at x=L, phi(L)=0. I have used solve_ivp and a suggested initial energy of 134.0 which creates a correct graph.

    from scipy.constants import c, m_e, e
    me_ev = m_e*c**2/e # mass m_e in [eV]

    l_bohr = 5.2918e-11 # Bohr radius [m]
    convert_length = 5067730.179 # convert [m] to [1/eV] in natural units
    l_ev = l_bohr * convert_length

    import numpy as np
    import matplotlib.pyplot as plt
    from scipy.integrate import solve_ivp
    from scipy.optimize import root_scalar

    # TISE
    def eqn (x, y, energy):
    me_ev = m_e*c**2/e
    f_0 = y[1] # dphi/dx
    f_1 = -2 * me_ev * energy * y[0] # d2phi/dx2, y[0] = phi
    return np.array([f_0, f_1])

    # using solve_ivp and the initial coonditions phi(0)=0 and dphi(0)/dx=1 to find phi(L)
    def solve(energy, func):
    #constants
    l_bohr = 5.2918e-11 # Bohr radius [m]
    convert_length = 5067730.179 # convert [m] to [1/eV] in natural units
    l_ev = l_bohr * convert_length

    # x goes form [0,L]
    x = np.linspace(0., l_ev, 1000)

    # initial conditions
    phi0 = 0.0
    dphi0dx = 1.0
    init = np.array([phi0, dphi0dx])

    answer = solve_ivp(func, (0., l_ev), init, t_eval=x, args=(energy,))
    phiL = answer.y[0][-1]
    return phiL


    This is where the code starts to have problems

    # calculating ground state energy:
    # use fsolve to put different energies into solve(energy, func) such that phiL is minimized:
    ground_energy = fsolve(solve, 134.0, args=(eqn,))
    print(ground_energy)


    When I do this I get the error: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (2,) + inhomogeneous part.

    Does anybody know how to fix this?

    The function solve returns phi(L) so that I can optimize the energy such that phi(L)=0. This is where I run into problems. I try use fsolve.

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