import scipy as scipy import scipy.special as special import numpy as np import itertools as it from pandas import * import matplotlib.pylab as plt from scipy.integrate import ode import time def unique_rows(a): a = np.ascontiguousarray(a) unique_a = np.unique(a.view([('', a.dtype)]*a.shape[1])) return unique_a.view(a.dtype).reshape((unique_a.shape[0], a.shape[1])) def hamiltonian(n_pairs,n_basis,delta,g): """ n_pairs - Number of electron pairs n_basis - Number of spacial basis states Returns - The hamiltonian and the reference energy """ n_SD = int(special.binom(n_basis,n_pairs)) H_mat = np.zeros((n_SD,n_SD)) S = stateMatrix(n_pairs,n_basis) for row in range(n_SD): bra = S[row,:] for col in range(n_SD): ket = S[col,:] if np.sum(np.equal(bra,ket)) == bra.shape: H_mat[row,col] += 2*delta*np.sum(bra - 1) - 0.5*g*n_pairs if n_pairs - np.intersect1d(bra,ket).shape[0] == 1: H_mat[row,col] += -0.5*g return(H_mat,H_mat[0,0]) def stateMatrix(n_pairs,n_basis): L = [] states = range(1,n_basis+1) for perm in it.permutations(states,n_pairs): L.append(perm) L = np.array(L) L.sort(axis=1) L = unique_rows(L) return(L)