def h5get_hs_rotation_representation_N(imp,
f_inp="init_ga_info.h5",
f_log="glog.h5",
valences=None):
'''
Calculate the Hilbert space rotation representation of each valence block
of impurity imp in the hilbert_space_rotations.h5 file.
'''
f = h5py.File(f_inp, 'r')
# 0-based in python
Lie_Jeven_params = f["/impurity_" + str(imp - 1) + "/Lie_Jeven"][...]
Lie_Jodd_params = f["/impurity_" + str(imp - 1) + "/Lie_Jodd"][...]
f.close()
f = h5py.File(f_log, 'r')
op_dict = h5get_local_operators(imp, f, ["Jx", "Jy", "Jz"])
rho_nrow = f["/Impurity_" + str(imp) + "/RHO.nrow"][0]
# one-based to zero-based
ID_N_block = f["/Impurity_" + str(imp) + "/Sec_ID"][...] - 1
VAL_N_block = f["/Impurity_" + str(imp) + "/Sec_VAL"][...]
f.close()
VAL_N_block = [int(val + 0.5) for val in VAL_N_block]
if valences is None:
valences = VAL_N_block
f = h5py.File("hilbert_space_rotations.h5", 'a')
base = op_dict["Jx"].shape[0] - rho_nrow
for i, val in enumerate(VAL_N_block):
if ID_N_block[i + 1] - ID_N_block[i] <= 0:
continue
if val not in valences:
continue
Jx = op_dict["Jx"][base + ID_N_block[i]:base + ID_N_block[i + 1],
base + ID_N_block[i]:base + ID_N_block[i + 1]]
Jy = op_dict["Jy"][base + ID_N_block[i]:base + ID_N_block[i + 1],
base + ID_N_block[i]:base + ID_N_block[i + 1]]
Jz = op_dict["Jz"][base + ID_N_block[i]:base + ID_N_block[i + 1],
base + ID_N_block[i]:base + ID_N_block[i + 1]]
if abs(np.mod(val, 2)) > 1.e-4:
Rpr = get_representation([Jx, Jy, Jz], Lie_Jodd_params)
else:
Rpr = get_representation([Jx, Jy, Jz], Lie_Jeven_params)
f["Impurity_{}/val_block={}/dim_rotations".format(imp, val)] = \
len(Rpr)
for j, _R in enumerate(Rpr):
_R = csr_matrix(_R)
write_csr_matrix(
f, "Impurity_{}/val_block={}/rotation_{}".format(imp, val, j),
_R)
f.close()
def set_one_particle_rotation_list(self):
'''Setup the rotation matrix in the single-particle basis
'''
import pyglib.symm.atom_symm as atsym
if self.Lie_Jodd_list is not None:
sp_rotations_list = []
for J, lies in it.izip(self.jgenerator_list, self.Lie_Jodd_list):
if self.iso == 1:
J_ = [J1[::2, ::2] for J1 in J]
else:
J_ = J
sp_rotations_ = atsym.get_representation(J_, lies)
if self.iso == 1:
sp_rotations = []
for sp_r_ in sp_rotations_:
sp_r = np.zeros_like(J[0])
sp_r[::2, ::2] = sp_r_
sp_r[1::2, 1::2] = sp_r[::2, ::2]
sp_rotations.append(sp_r)
else:
sp_rotations = sp_rotations_
sp_rotations_list.append(sp_rotations)
self.sp_rotations_list = sp_rotations_list
else:
self.sp_rotations_list = None
def get_lrot_op(lvec, lie_jeven_params, l='d', ival='1'):
'''get the 3d rotation matrix representations
in the Hilbert space with valence of ival,
given the single particle space representation of the l-angular momentum
operators and lie parameters.
'''
lops = get_lvec_op(lvec, l=l, ival=ival)
from pyglib.symm.atom_symm import get_representation
reps = get_representation(lops, lie_jeven_params)
return reps
from __future__ import print_function
import h5py, numpy
from pyglib.symm.angular_momentum_1p import get_L_vector_CH
from pyglib.symm.atom_symm import get_representation, get_product_table
from pyglib.math.matrix_util import sym_array
# d complex spherical Harmonics
L = get_L_vector_CH(2)
# get Lie parameters and one-particle dm of FeO to test
with h5py.File('data_complex_spherical_harmonics.h5', 'r') as f:
lie_params = f['/lie_even_params'][()]
# rotations
R_list = get_representation(L, lie_params)
# check product table
ptable = get_product_table(R_list)
print('ptable\n', ptable)
# from vasp, in real sph_harm basis
# convert to <Ylm | \rho | Ylm'>
nks = numpy.loadtxt('dm_ldau.txt').T
print('nks.real in real_sph_harm basis:')
for row in nks:
print(('{:10.4f}' * len(row)).format(*row.real))
print('nks.imag in real_sph_harm basis:')
for row in nks:
print(('{:10.4f}' * len(row)).format(*row.imag))
