def gutz_model_setup(u=0.0, nmesh=5000):
'''Set up calculations for semi-circular DOS with two-ghost orbitals.
'''
# semi-circular energy mesh
sc = special.semicirular()
e_list = sc.get_e_list_of_uniform_wt(nmesh=nmesh)
a = tb.AtomsTB("N", [(0, 0, 0)], cell=(1, 1, 1))
a.set_orbitals_spindeg(orbitals=[("p")])
# set up hk_list
hk_list = [np.array([ \
[e*1.e-0, 0, 0.j ],\
[0 , e, 0 ], \
[0 , 0, e*1.e-0]]) for e in e_list]
aTB = tb.TB(a, hk_list=hk_list)
# dummy k-point list
kps = e_list
num_k = len(kps)
kps_wt = 1.0 / num_k * np.ones((num_k))
if aTB.Atoms.spindeg:
kps_wt *= 2
num_e = 0.0
num_band_max = 3
# GPARAMBANDS.h5
h1e_list = [
np.zeros((num_band_max * 2, num_band_max * 2), dtype=np.complex)
]
ginput.save_gparambands(kps_wt, num_e, num_band_max, \
ensemble=1, h1e_list=h1e_list)
# GPARAM.h5
# self-energy structure
sigma = np.zeros((6, 6), dtype=int)
sigma[0::2, 0::2] = np.arange(1, 10).reshape((3, 3))
sigma[1::2, 1::2] = sigma[0::2, 0::2]
# Coulomb matrix
v2e = np.zeros((6, 6, 6, 6), dtype=np.complex)
v2e[2, 2, 2, 2] = v2e[2, 2, 3, 3] = v2e[3, 3, 2, 2] = v2e[3, 3, 3, 3] = u
vdc2_list = np.array([[0, 0, -u / 2, -u / 2, 0, 0]])
ginput.save_gparam(na2_list=[6],
iembeddiag=-3,
imix=0,
sigma_list=[sigma],
v2e_list=[v2e],
nval_top_list=[6],
vdc2_list=vdc2_list)
# BAREHAM_0.h5
aTB.save_bareham(kps)
def gutz_model_setup(u=0.0, nmesh=5000, norb=1, tiny=0.0, mu=0):
'''Set up calculations for semi-circular DOS with two-ghost orbitals.
'''
# semi-circular energy mesh
sc = special.semicirular()
e_list = sc.get_e_list_of_uniform_wt(nmesh=nmesh)
a = tb.AtomsTB("N", [(0, 0, 0)], cell=(1, 1, 1))
a.set_orbitals_spindeg(orbitals=[tuple(["s" for i in range(norb)])])
# set up hk_list
hk_list = [get_hk1(e, tiny, norb) for e in e_list]
aTB = tb.TB(a, hk_list=hk_list)
# dummy k-point list
kps = e_list
num_k = len(kps)
kps_wt = 1.0 / num_k * np.ones((num_k))
if aTB.Atoms.spindeg:
kps_wt *= 2
num_e = 0.0
norb2 = norb * 2
# GPARAMBANDS.h5
h1e_list = [np.zeros((norb2, norb2), dtype=np.complex)]
ginput.save_gparambands(kps_wt, num_e, norb, \
ensemble=1, h1e_list=h1e_list)
# GPARAM.h5
# self-energy structure
sigma = np.zeros((norb2, norb2), dtype=int)
sigma[0::2, 0::2] = np.arange(1,norb**2+1).reshape( \
(norb,norb))
sigma[1::2, 1::2] = sigma[0::2, 0::2]
# Coulomb matrix
v2e = np.zeros((norb2, norb2, norb2, norb2), dtype=np.complex)
v2e[0, 0, 0, 0] = v2e[0, 0, 1, 1] = v2e[1, 1, 0, 0] = v2e[1, 1, 1, 1] = u
vdc2_list = np.array([np.zeros((norb2))])
vdc2_list[0, 0:2] = -u / 2 + mu
ginput.save_gparam(na2_list=[norb2],
iembeddiag=-3,
imix=0,
sigma_list=[sigma],
v2e_list=[v2e],
nval_top_list=[norb2],
vdc2_list=vdc2_list,
max_iter=5000)
# BAREHAM_0.h5
aTB.save_bareham(kps)