mirror of
https://github.com/triqs/dft_tools
synced 2024-11-18 12:03:50 +01:00
237 lines
8.9 KiB
Python
237 lines
8.9 KiB
Python
from triqs_dft_tools.sumk_dft import *
|
|
from pytriqs.utility.h5diff import h5diff
|
|
from pytriqs.gf import *
|
|
from pytriqs.utility.comparison_tests import assert_block_gfs_are_close
|
|
from scipy.linalg import expm
|
|
from triqs_dft_tools.block_structure import BlockStructure
|
|
import numpy as np
|
|
from pytriqs.utility.h5diff import compare, failures
|
|
|
|
|
|
def cmp(a, b, precision=1.e-15):
|
|
compare('', a, b, 0, precision)
|
|
if failures:
|
|
raise AssertionError('\n'.join(failures))
|
|
|
|
SK = SumkDFT('blockstructure.in.h5', use_dft_blocks=True)
|
|
|
|
original_bs = SK.block_structure
|
|
cmp(original_bs.effective_transformation_sumk,
|
|
[{'down': np.array([[1., 0., 0.],
|
|
[0., 1., 0.],
|
|
[0., 0., 1.]]),
|
|
'up': np.array([[1., 0., 0.],
|
|
[0., 1., 0.],
|
|
[0., 0., 1.]])}])
|
|
cmp(original_bs.effective_transformation_solver,
|
|
[{'up_0': np.array([[1., 0., 0.],
|
|
[0., 1., 0.]]),
|
|
'up_1': np.array([[0., 0., 1.]]),
|
|
'down_1': np.array([[0., 0., 1.]]),
|
|
'down_0': np.array([[1., 0., 0.],
|
|
[0., 1., 0.]])}])
|
|
|
|
created_matrix = original_bs.create_matrix()
|
|
cmp(created_matrix,
|
|
{'up_0': np.array([[0. + 0.j, 0. + 0.j],
|
|
[0. + 0.j, 0. + 0.j]]),
|
|
'up_1': np.array([[0. + 0.j]]),
|
|
'down_1': np.array([[0. + 0.j]]),
|
|
'down_0': np.array([[0. + 0.j, 0. + 0.j],
|
|
[0. + 0.j, 0. + 0.j]])})
|
|
|
|
|
|
# check pick_gf_struct_solver
|
|
pick1 = original_bs.copy()
|
|
pick1.pick_gf_struct_solver([{'up_0': [1], 'up_1': [0], 'down_1': [0]}])
|
|
|
|
cmp(pick1.effective_transformation_sumk,
|
|
[{'down': np.array([[0., 0., 0.],
|
|
[0., 0., 0.],
|
|
[0., 0., 1.]]),
|
|
'up': np.array([[0., 0., 0.],
|
|
[0., 1., 0.],
|
|
[0., 0., 1.]])}])
|
|
cmp(pick1.effective_transformation_solver,
|
|
[{'up_0': np.array([[0., 1., 0.]]),
|
|
'up_1': np.array([[0., 0., 1.]]),
|
|
'down_1': np.array([[0., 0., 1.]])}])
|
|
|
|
# check loading a block_structure from file
|
|
SK.block_structure = SK.load(['block_structure'], 'mod')[0]
|
|
assert SK.block_structure == pick1, 'loading SK block structure from file failed'
|
|
|
|
# check SumkDFT backward compatibility
|
|
sk_pick1 = BlockStructure(gf_struct_sumk=SK.gf_struct_sumk,
|
|
gf_struct_solver=SK.gf_struct_solver,
|
|
solver_to_sumk=SK.solver_to_sumk,
|
|
sumk_to_solver=SK.sumk_to_solver,
|
|
solver_to_sumk_block=SK.solver_to_sumk_block,
|
|
deg_shells=SK.deg_shells,
|
|
corr_to_inequiv=SK.corr_to_inequiv)
|
|
assert sk_pick1 == pick1, 'constructing block structure from SumkDFT properties failed'
|
|
|
|
cmp(pick1.effective_transformation_sumk,
|
|
[{'down': np.array([[0., 0., 0.],
|
|
[0., 0., 0.],
|
|
[0., 0., 1.]]),
|
|
'up': np.array([[0., 0., 0.],
|
|
[0., 1., 0.],
|
|
[0., 0., 1.]])}])
|
|
cmp(pick1.effective_transformation_solver,
|
|
[{'up_0': np.array([[0., 1., 0.]]),
|
|
'up_1': np.array([[0., 0., 1.]]),
|
|
'down_1': np.array([[0., 0., 1.]])}])
|
|
|
|
# check pick_gf_struct_sumk
|
|
pick2 = original_bs.copy()
|
|
pick2.pick_gf_struct_sumk([{'up': [1, 2], 'down': [0, 1]}])
|
|
|
|
cmp(pick2.effective_transformation_sumk,
|
|
[{'down': np.array([[1., 0., 0.],
|
|
[0., 1., 0.],
|
|
[0., 0., 0.]]),
|
|
'up': np.array([[0., 0., 0.],
|
|
[0., 1., 0.],
|
|
[0., 0., 1.]])}])
|
|
cmp(pick2.effective_transformation_solver,
|
|
[{'up_0': np.array([[0., 1., 0.]]),
|
|
'up_1': np.array([[0., 0., 1.]]),
|
|
'down_0': np.array([[1., 0., 0.],
|
|
[0., 1., 0.]])}])
|
|
|
|
pick3 = pick2.copy()
|
|
pick3.transformation = [np.reshape(range(9), (3, 3))]
|
|
cmp(pick3.effective_transformation_sumk,
|
|
[{'down': np.array([[0, 1, 2],
|
|
[3, 4, 5],
|
|
[0, 0, 0]]),
|
|
'up': np.array([[0, 0, 0],
|
|
[3, 4, 5],
|
|
[6, 7, 8]])}])
|
|
cmp(pick3.effective_transformation_solver,
|
|
[{'up_0': np.array([[3, 4, 5]]),
|
|
'up_1': np.array([[6, 7, 8]]),
|
|
'down_0': np.array([[0, 1, 2],
|
|
[3, 4, 5]])}])
|
|
|
|
pick4 = original_bs.copy()
|
|
pick4.transformation = [np.array([[0, 1, 0], [1, 0, 0], [0, 0, 1]])]
|
|
pick4.pick_gf_struct_sumk([{'up': [1, 2], 'down': [0, 1]}])
|
|
cmp(pick2.gf_struct_sumk, pick4.gf_struct_sumk)
|
|
cmp(pick2.gf_struct_solver, pick4.gf_struct_solver)
|
|
assert pick4.sumk_to_solver == [{('up', 0): ('up_0', 0),
|
|
('up', 1): (None, None),
|
|
('up', 2): ('up_1', 0),
|
|
('down', 2): (None, None),
|
|
('down', 1): ('down_0', 1),
|
|
('down', 0): ('down_0', 0)}]
|
|
assert pick4.solver_to_sumk == [{('up_1', 0): ('up', 2),
|
|
('up_0', 0): ('up', 0),
|
|
('down_0', 0): ('down', 0),
|
|
('down_0', 1): ('down', 1)}]
|
|
|
|
# check map_gf_struct_solver
|
|
mapping = [{('down_0', 0): ('down', 0),
|
|
('down_0', 1): ('down', 2),
|
|
('down_1', 0): ('down', 1),
|
|
('up_0', 0): ('down_1', 0),
|
|
('up_0', 1): ('up_0', 0)}]
|
|
map1 = original_bs.copy()
|
|
map1.map_gf_struct_solver(mapping)
|
|
|
|
# check create_gf
|
|
G1 = original_bs.create_gf(beta=40, n_points=3)
|
|
widths = dict(up_0=1, up_1=2, down_0=4, down_1=3)
|
|
for block, gf in G1:
|
|
gf << SemiCircular(widths[block])
|
|
original_bs.check_gf(G1)
|
|
original_bs.check_gf([G1])
|
|
|
|
# check approximate_as_diagonal
|
|
offd = original_bs.copy()
|
|
offd.approximate_as_diagonal()
|
|
|
|
# check map_gf_struct_solver
|
|
import warnings
|
|
with warnings.catch_warnings(record=True) as w:
|
|
G2 = map1.convert_gf(G1, original_bs, beta=40, n_points=3,
|
|
show_warnings=True)
|
|
assert len(w) == 1
|
|
assert issubclass(w[-1].category, UserWarning)
|
|
assert "Block up_1 maximum difference" in str(w[-1].message)
|
|
|
|
m2 = map1.convert_matrix(created_matrix, original_bs, show_warnings=True)
|
|
cmp(m2,
|
|
{'down': np.array([[0. + 0.j, 0. + 0.j, 0. + 0.j],
|
|
[0. + 0.j, 0. + 0.j, 0. + 0.j],
|
|
[0. + 0.j, 0. + 0.j, 0. + 0.j]]),
|
|
'up_0': np.array([[0. + 0.j]]),
|
|
'down_1': np.array([[0. + 0.j]])})
|
|
|
|
# check full_structure
|
|
full = BlockStructure.full_structure(
|
|
[{'up_0': [0, 1], 'up_1': [0], 'down_1': [0], 'down_0': [0, 1]}], None)
|
|
|
|
G_sumk = BlockGf(mesh=G1.mesh, gf_struct=original_bs.gf_struct_sumk[0])
|
|
for i in range(3):
|
|
G_sumk['up'][i, i] << SemiCircular(1 if i < 2 else 2)
|
|
G_sumk['down'][i, i] << SemiCircular(4 if i < 2 else 3)
|
|
G3 = original_bs.convert_gf(G_sumk,
|
|
None,
|
|
space_from='sumk',
|
|
beta=40,
|
|
n_points=3)
|
|
assert_block_gfs_are_close(G1, G3)
|
|
|
|
# check convert_gf with transformation
|
|
# np.random.seed(894892309)
|
|
H = np.random.rand(3, 3) + 1.0j * np.random.rand(3, 3)
|
|
H = H + H.conjugate().transpose()
|
|
T = expm(1.0j * H)
|
|
G_T = G_sumk.copy()
|
|
for block, gf in G_T:
|
|
gf.from_L_G_R(T.conjugate().transpose(), gf, T)
|
|
transformed_bs = original_bs.copy()
|
|
transformed_bs.transformation = [T]
|
|
G_bT = transformed_bs.convert_gf(G_T, None, space_from='sumk',
|
|
beta=40, n_points=3)
|
|
assert_block_gfs_are_close(G1, G_bT)
|
|
|
|
assert original_bs.gf_struct_sumk_list ==\
|
|
[[('up', [0, 1, 2]), ('down', [0, 1, 2])]]
|
|
assert original_bs.gf_struct_solver_dict ==\
|
|
[{'up_0': [0, 1], 'up_1': [0], 'down_1': [0], 'down_0': [0, 1]}]
|
|
assert original_bs.gf_struct_sumk_dict ==\
|
|
[{'down': [0, 1, 2], 'up': [0, 1, 2]}]
|
|
assert original_bs.gf_struct_solver_list ==\
|
|
[[('down_0', [0, 1]), ('down_1', [0]), ('up_0', [0, 1]), ('up_1', [0])]]
|
|
|
|
# check __eq__
|
|
assert full == full, 'equality not correct (equal structures not equal)'
|
|
assert pick1 == pick1, 'equality not correct (equal structures not equal)'
|
|
assert pick1 != pick2, 'equality not correct (different structures not different)'
|
|
assert original_bs != offd, 'equality not correct (different structures not different)'
|
|
|
|
if mpi.is_master_node():
|
|
with HDFArchive('blockstructure.out.h5', 'w') as ar:
|
|
ar['original_bs'] = original_bs
|
|
ar['pick1'] = pick1
|
|
ar['pick2'] = pick2
|
|
ar['map1'] = map1
|
|
ar['offd'] = offd
|
|
ar['G1'] = G1
|
|
ar['G2'] = G2
|
|
ar['full'] = full
|
|
|
|
# cannot use h5diff because BlockStructure testing is not implemented
|
|
# there (and seems difficult to implement because it would mix triqs
|
|
# and dft_tools)
|
|
with HDFArchive('blockstructure.out.h5', 'r') as ar,\
|
|
HDFArchive('blockstructure.ref.h5', 'r') as ar2:
|
|
for k in ar2:
|
|
if isinstance(ar[k], BlockGf):
|
|
assert_block_gfs_are_close(ar[k], ar2[k], 1.e-6)
|
|
else:
|
|
assert ar[k] == ar2[k], '{} not equal'.format(k)
|