mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 04:43:42 +01:00
119 lines
4.7 KiB
Python
119 lines
4.7 KiB
Python
from triqs.gf import *
|
|
from triqs_dft_tools.sumk_dft import SumkDFT
|
|
import numpy as np
|
|
from triqs.utility.comparison_tests import assert_block_gfs_are_close
|
|
|
|
# here we test the SK.analyse_block_structure_from_gf function
|
|
# with GfReFreq, GfReTime
|
|
|
|
|
|
# helper function to get random Hermitian matrix
|
|
def get_random_hermitian(dim):
|
|
herm = np.random.rand(dim,dim)+1.0j*np.random.rand(dim,dim)
|
|
herm = herm + herm.conjugate().transpose()
|
|
return herm
|
|
|
|
# helper function to get random unitary matrix
|
|
def get_random_transformation(dim):
|
|
herm = get_random_hermitian(dim)
|
|
T = expm(1.0j*herm)
|
|
return T
|
|
|
|
# construct a random block-diagonal Hloc
|
|
Hloc = np.zeros((10,10), dtype=complex)
|
|
# the Hloc of the first three 2x2 blocks is equal
|
|
Hloc0 = get_random_hermitian(2)
|
|
Hloc[:2,:2] = Hloc0
|
|
Hloc[2:4,2:4] = Hloc0
|
|
Hloc[4:6,4:6] = Hloc0
|
|
# the Hloc of the last two 2x2 blocks is equal
|
|
Hloc1 = get_random_hermitian(2)
|
|
Hloc[6:8,6:8] = Hloc1
|
|
Hloc[8:,8:] = Hloc1
|
|
# construct the hybridization delta
|
|
# this is equal for all 2x2 blocks
|
|
V = get_random_hermitian(2) # the hopping elements from impurity to bath
|
|
b1 = np.random.rand() # the bath energy of the first bath level
|
|
b2 = np.random.rand() # the bath energy of the second bath level
|
|
delta = GfReFreq(window=(-10,10), indices=list(range(2)), n_points=1001)
|
|
delta[0,0] << (V[0,0]*V[0,0].conjugate()*inverse(Omega-b1)+V[0,1]*V[0,1].conjugate()*inverse(Omega-b2+0.02j))/2.0
|
|
delta[0,1] << (V[0,0]*V[1,0].conjugate()*inverse(Omega-b1)+V[0,1]*V[1,1].conjugate()*inverse(Omega-b2+0.02j))/2.0
|
|
delta[1,0] << (V[1,0]*V[0,0].conjugate()*inverse(Omega-b1)+V[1,1]*V[0,1].conjugate()*inverse(Omega-b2+0.02j))/2.0
|
|
delta[1,1] << (V[1,0]*V[1,0].conjugate()*inverse(Omega-b1)+V[1,1]*V[1,1].conjugate()*inverse(Omega-b2+0.02j))/2.0
|
|
# construct G
|
|
G = BlockGf(name_block_generator=[('ud',GfReFreq(window=(-10,10), indices=list(range(10)), n_points=1001))], make_copies=False)
|
|
for i in range(0,10,2):
|
|
G['ud'][i:i+2,i:i+2] << inverse(Omega-delta+0.02j)
|
|
G['ud'] << inverse(inverse(G['ud']) - Hloc)
|
|
|
|
|
|
SK = SumkDFT(hdf_file = 'SrIrO3_rot.h5', use_dft_blocks=False)
|
|
G_new = SK.analyse_block_structure_from_gf([G])
|
|
G_new_symm = G_new[0].copy()
|
|
SK.symm_deg_gf(G_new_symm, 0)
|
|
assert_block_gfs_are_close(G_new[0], G_new_symm)
|
|
|
|
|
|
assert SK.gf_struct_sumk == [[('ud', 10)], [('ud', 10)]],\
|
|
"wrong gf_struct_sumk"
|
|
for i in range(5):
|
|
assert 'ud_{}'.format(i) in SK.gf_struct_solver[0], "missing block"
|
|
assert SK.gf_struct_solver[0]['ud_{}'.format(i)] == 2, "wrong block size"
|
|
for i in range(10):
|
|
assert SK.sumk_to_solver[0]['ud',i] == ('ud_{}'.format(i//2), i%2), "wrong mapping"
|
|
|
|
assert len(SK.deg_shells[0]) == 2, "wrong number of equivalent groups found"
|
|
assert sorted([len(d) for d in SK.deg_shells[0]]) == [2,3], "wrong number of members in the equivalent groups found"
|
|
for d in SK.deg_shells[0]:
|
|
if len(d)==2:
|
|
assert 'ud_3' in d, "shell ud_3 missing"
|
|
assert 'ud_4' in d, "shell ud_4 missing"
|
|
if len(d)==3:
|
|
assert 'ud_0' in d, "shell ud_0 missing"
|
|
assert 'ud_1' in d, "shell ud_1 missing"
|
|
assert 'ud_2' in d, "shell ud_2 missing"
|
|
|
|
|
|
|
|
def get_delta_from_mesh(mesh):
|
|
w0 = None
|
|
for w in mesh:
|
|
if w0 is None:
|
|
w0 = w
|
|
else:
|
|
return w-w0
|
|
|
|
Gt = BlockGf(name_block_generator = [(name,
|
|
GfReTime(window=(-np.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh)), np.pi*(len(block.mesh)-1) / (len(block.mesh)*get_delta_from_mesh(block.mesh))),
|
|
n_points=len(block.mesh),
|
|
indices=block.indices)) for name, block in G], make_copies=False)
|
|
|
|
known_moments = np.zeros((2,10,10), dtype=complex)
|
|
known_moments[1,:] = np.eye(10)
|
|
tail, err = fit_tail(G['ud'], known_moments)
|
|
Gt['ud'].set_from_fourier(G['ud'], tail)
|
|
|
|
G_new = SK.analyse_block_structure_from_gf([Gt])
|
|
G_new_symm = G_new[0].copy()
|
|
SK.symm_deg_gf(G_new_symm, 0)
|
|
assert_block_gfs_are_close(G_new[0], G_new_symm)
|
|
|
|
assert SK.gf_struct_sumk == [[('ud', 10)], [('ud', 10)]],\
|
|
"wrong gf_struct_sumk"
|
|
for i in range(5):
|
|
assert 'ud_{}'.format(i) in SK.gf_struct_solver[0], "missing block"
|
|
assert SK.gf_struct_solver[0]['ud_{}'.format(i)] == 2, "wrong block size"
|
|
for i in range(10):
|
|
assert SK.sumk_to_solver[0]['ud',i] == ('ud_{}'.format(i//2), i%2), "wrong mapping"
|
|
|
|
assert len(SK.deg_shells[0]) == 2, "wrong number of equivalent groups found"
|
|
assert sorted([len(d) for d in SK.deg_shells[0]]) == [2,3], "wrong number of members in the equivalent groups found"
|
|
for d in SK.deg_shells[0]:
|
|
if len(d)==2:
|
|
assert 'ud_3' in d, "shell ud_3 missing"
|
|
assert 'ud_4' in d, "shell ud_4 missing"
|
|
if len(d)==3:
|
|
assert 'ud_0' in d, "shell ud_0 missing"
|
|
assert 'ud_1' in d, "shell ud_1 missing"
|
|
assert 'ud_2' in d, "shell ud_2 missing"
|