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import numpy as np
pos = np.asarray([1.450 * a for a in range(6)])
n = len(pos)
d2_ii = np.zeros((n, n))
for i1, i2 in np.ndindex(n, n):
d2_ii[i1, i2] = ((pos[i1] - pos[i2])**2).sum()
d_ii = np.sqrt(d2_ii)
U = 11.26
t_m = -2.4
t_lm = -1.0
# Two particle interaction
V = U / np.sqrt(1.0 + 0.6117 * d2_ii)
V[0, -1] = V[-1, 0] = 0.0
V[0, 0] = V[-1, -1] = 0.0
# One particle part
mask_c = d_ii < 1.5
mask_c *= d_ii > 0.0
mask_c = mask_c.astype(int)
nbf = len(d_ii)
h = t_m * np.ones((nbf, nbf)) * mask_c
h[0, 1] = h[1, 0] = t_lm
h[-2, -1] = h[-1, -2] = t_lm
# H_lead
h1 = np.zeros((2, 2), complex)
t_l = -20.0
h1[0, 1] = t_l
h1[1, 0] = t_l
nbf = len(h)
# H_scat
H = np.zeros((nbf + 2, nbf + 2), complex)
H[0, 1] = H[1, 0] = t_l
H[-2, -1] = H[-1, -2] = t_l
H[1:-1, 1:-1] = h
# Hartree potential of the ions (Z=1)
ion_shift = np.zeros((n, n))
for i in range(n):
ion_shift[i, i] += -0.5 * V[i, i]
for k in range(n):
if k != i:
ion_shift[i, i] += -1.0 * V[i, k]
H = H.astype(complex)
V = V.astype(complex)
ion_shift = ion_shift.astype(complex)
if __name__ == '__main__':
print(np.around(H.real, 2))
print(np.around(V.real, 2))
print(np.around(ion_shift.diagonal().real, 2))
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