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)
def gutz_model_setup(u=0.0, nmesh=5000, mu=0):
'''Set up Gutzwiller calculations for 1-band model with semi-circular DOS.
Parameters:
* u: real number
Hubbard U.
* nmesh: interger number
number of energy mesh
* mu: real number
chemical potential
Result:
Create all the necessary input file of ``GPARAMBANDS.h5``, ``GPARAM.h5``,
and ``BAREHAM_0.h5``, for *CyGutz* calculation.
'''
# get semi-circular class, predifined in pyglib.model.special
sc = special.semicircular()
# get semi-circular energy mesh
e_list = sc.get_e_list_of_uniform_wt(nmesh=nmesh)
# get atomic structure with 1 atom per unit cell.
a = tb.AtomsTB("N", [(0, 0, 0)], cell=(1, 1, 1))
# specify single s-orbital and orbital dimensions.
a.set_orbitals_spindeg(orbitals=[('s')])
norb = 1
norb2 = norb * 2
# get a list of one-body Hamilonian for the enrgy mesh.
hk_list = [np.array([[e + 0.j]]) for e in e_list]
# get the tight-binding model
aTB = tb.TB(a, hk_list=hk_list)
# here the energy mesh is the same as k-points.
kps = e_list
num_k = len(kps)
# set uniform k-point weight.
kps_wt = 1.0 / num_k * np.ones((num_k))
# Include the spin degeneracy to k-point weight.
if aTB.Atoms.spindeg:
kps_wt *= 2
# We will work with grand canonical model, num_e will not be used.
num_e = 0.0
# list of one-body part of the local Hamiltonians.
# here the s-orbital is located at zero.
h1e_list = [np.zeros((norb2, norb2), dtype=np.complex)]
# generate GPARAMBANDS.h5
# ensemble is set to 1 for grand canonical system.
ginput.save_gparambands(kps_wt, num_e, norb, \
ensemble=1, h1e_list=h1e_list, delta=1.e-8)
# set 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]
# set 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
# set the potential shift such that the system has particle-hole
# symmetry with recpect to zero.
# also include chemical potential here.
vdc2_list = np.array([np.zeros((norb2))])
vdc2_list[0, 0:2] = -u / 2 + mu
# generate GPARAM.h5 file.
ginput.save_gparam(na2_list=[norb2],
iembeddiag=-1,
imix=0,
sigma_list=[sigma],
v2e_list=[v2e],
nval_top_list=[norb2],
vdc2_list=vdc2_list,
max_iter=500)
# generate BAREHAM_0.h5 file.
aTB.save_bareham(kps)
def initialize():
'''
Initialization for the Gutzwiller-Slave-Boson solver.
Store all the relevant information in GPARAM.5 file.
'''
log_file = open("init_ga.slog", 'w')
print(" pyglib version 1.0.")
print(" The executed commant line is:", file=log_file)
print(" "+" ".join(sys.argv[:]), file=log_file)
from pyglib.gutz.structure import get_gatoms, check_material
from pyglib.gutz.gatom import h5calc_save_lrot
# get the material
material = get_gatoms()
material.set_modify_mode()
# Q & A
from pyglib.gutz.usrqa import h5save_usr_qa_setup
h5save_usr_qa_setup(material, log=log_file)
# Setting the attributes to material
material.h5set()
# Set the self-energy structure
material.set_SelfEnergy()
# Set the Lie parameters for 3d-rotations
material.set_LieParameters()
# Set one-particle rotation matrix list
material.set_one_particle_rotation_list()
# Set Coulomb matrix list
material.set_v2e_list()
# Set S/L matrix vector in symmetry-adapted basis
material.set_SL_vector_list()
# check some info in log
check_material(material, log_file)
# save_gparam.h5
from pyglib.gutz.ginput import save_gparam
save_gparam(iso=material.iso, ispin=material.ispin,
ityp_list=material.ityp_list,
imap_list=material.imap_list, na2_list=material.na2_list,
imix=material.gimix, iembeddiag=material.giembeddiag,
sigma_list=material.sigma_list, v2e_list=material.v2e_list,
sx_list=material.sx_list, sy_list=material.sy_list,
sz_list=material.sz_list, lx_list=material.lx_list,
ly_list=material.ly_list, lz_list=material.lz_list,
utrans_list=material.utrans_list, ldc=material.ldc,
u_avg_list=material.u_avg_list,
j_avg_list=material.j_avg_list,
nelf_list=material.nelf_list,
rotations_list=material.rotations_list,
lie_odd_params_list=material.Lie_Jodd_list,
lie_even_params_list=material.Lie_Jeven_list,
jgenerator_list=material.jgenerator_list,
sp_rotations_list=material.sp_rotations_list,
nval_bot_list=material.nval_bot_list,
nval_top_list=material.nval_top_list)
# local rotation matrix (l) in Hilbert space.
h5calc_save_lrot(material)
log_file.close()
kps_wt = 1.0 / num_k * np.ones((num_k))
if aTB.Atoms.spindeg:
kps_wt *= 2
num_e = 1.2
num_band_max = 2
# GPARAMBANDS.h5
h1e_list = [np.array([[0,0,0.25,0],[0,0,0,0.25],[0.25,0,0,0],[0,0.25,0,0]], \
dtype=np.complex)]
ginput.save_gparambands(kps_wt, num_e, num_band_max, h1e_list=h1e_list)
# GPARAM.h5
sigma = np.zeros((4, 4), dtype=np.int32)
sigma[0::2, 0::2] = np.arange(1, 5).reshape((2, 2))
sigma[1::2, 1::2] = sigma[0::2, 0::2]
v2e = np.zeros((4, 4, 4, 4), dtype=np.complex)
v2e[0, 0, 0, 0] = v2e[0, 0, 1, 1] = v2e[1, 1, 0, 0] = v2e[1, 1, 1, 1] = 8.0
v2e[2:, 2:, 2:, 2:] = v2e[0:2, 0:2, 0:2, 0:2]
ryd2ev = s_const.physical_constants['Rydberg constant times hc in eV'][0]
sz = np.asarray(np.diag((1, -1, 1, -1)), dtype=np.complex)
ginput.save_gparam(na2_list=[4],
iembeddiag=-1,
imix=-1,
sigma_list=[sigma],
v2e_list=[v2e],
sz_list=[sz],
nval_top_list=[4])
# BAREHAM_0.h5
aTB.save_bareham(kps)
((0, 0, 0), 0, 0, 0),
])
kps_size = (100, 1, 1)
kps = kpoints.monkhorst_pack(kps_size)
num_k = len(kps)
kps_wt = 1.0 / num_k * np.ones((num_k))
if aTB.Atoms.spindeg:
kps_wt *= 2
num_e = 1.0
num_band_max = 1
# GPARAMBANDS.h5
h1e_list = [np.array([[0, 0], [0, 0]], dtype=np.complex)]
ginput.save_gparambands(kps_wt, num_e, num_band_max, h1e_list=h1e_list)
sigma_list = [np.identity(2, dtype=np.int32)]
v2e = np.zeros((2, 2, 2, 2), dtype=np.complex)
v2e[0, 0, 0, 0] = v2e[0, 0, 1, 1] = v2e[1, 1, 0, 0] = v2e[1, 1, 1, 1] = 6.0
sz = np.asarray(np.diag((1, -1)), dtype=np.complex)
# GPARAM.h5
ginput.save_gparam(sigma_list=sigma_list,
iembeddiag=-1,
v2e_list=[v2e],
sz_list=[sz])
# BAREHAM_0.h5
aTB.save_bareham(kps)