mirror of
https://github.com/triqs/dft_tools
synced 2024-12-23 12:55:17 +01:00
241 lines
8.8 KiB
Python
241 lines
8.8 KiB
Python
from triqs_dft_tools.sumk_dft import *
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from triqs.utility.h5diff import h5diff, compare, failures
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from triqs.gf import *
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from triqs.utility.comparison_tests import assert_block_gfs_are_close
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from scipy.linalg import expm
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from triqs_dft_tools.block_structure import BlockStructure
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import numpy as np
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def cmp(a, b, precision=1.e-15):
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compare('', a, b, 0, precision)
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if failures:
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raise AssertionError('\n'.join(failures))
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SK = SumkDFT('blockstructure.in.h5', use_dft_blocks=True)
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original_bs = SK.block_structure
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cmp(original_bs.effective_transformation_sumk,
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[{'up': np.array([[1., 0., 0.],
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[0., 1., 0.],
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[0., 0., 1.]]),
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'down': np.array([[1., 0., 0.],
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[0., 1., 0.],
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[0., 0., 1.]])}])
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cmp(original_bs.effective_transformation_solver,
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[{'up_0': np.array([[1., 0., 0.],
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[0., 1., 0.]]),
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'up_1': np.array([[0., 0., 1.]]),
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'down_0': np.array([[1., 0., 0.],
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[0., 1., 0.]]),
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'down_1': np.array([[0., 0., 1.]])}])
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created_matrix = original_bs.create_matrix()
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cmp(created_matrix,
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{'up_0': np.array([[0. + 0.j, 0. + 0.j],
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[0. + 0.j, 0. + 0.j]]),
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'up_1': np.array([[0. + 0.j]]),
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'down_0': np.array([[0. + 0.j, 0. + 0.j],
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[0. + 0.j, 0. + 0.j]]),
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'down_1': np.array([[0. + 0.j]])})
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# check pick_gf_struct_solver
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pick1 = original_bs.copy()
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pick1.pick_gf_struct_solver([{'up_0': [1], 'up_1': [0], 'down_1': [0]}])
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cmp(pick1.effective_transformation_sumk,
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[{'up': np.array([[0., 0., 0.],
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[0., 1., 0.],
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[0., 0., 1.]]),
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'down': np.array([[0., 0., 0.],
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[0., 0., 0.],
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[0., 0., 1.]])}])
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cmp(pick1.effective_transformation_solver,
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[{'up_0': np.array([[0., 1., 0.]]),
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'up_1': np.array([[0., 0., 1.]]),
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'down_1': np.array([[0., 0., 1.]])}])
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# check loading a block_structure from file
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SK.block_structure = SK.load(['block_structure'], 'mod')[0]
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assert SK.block_structure == pick1, 'loading SK block structure from file failed'
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# check SumkDFT backward compatibility
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sk_pick1 = BlockStructure(gf_struct_sumk=SK.gf_struct_sumk,
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gf_struct_solver=SK.gf_struct_solver,
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solver_to_sumk=SK.solver_to_sumk,
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sumk_to_solver=SK.sumk_to_solver,
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solver_to_sumk_block=SK.solver_to_sumk_block,
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deg_shells=SK.deg_shells,
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corr_to_inequiv=SK.corr_to_inequiv)
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assert sk_pick1 == pick1, 'constructing block structure from SumkDFT properties failed'
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cmp(pick1.effective_transformation_sumk,
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[{'up': np.array([[0., 0., 0.],
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[0., 1., 0.],
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[0., 0., 1.]]),
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'down': np.array([[0., 0., 0.],
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[0., 0., 0.],
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[0., 0., 1.]])}])
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cmp(pick1.effective_transformation_solver,
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[{'up_0': np.array([[0., 1., 0.]]),
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'up_1': np.array([[0., 0., 1.]]),
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'down_1': np.array([[0., 0., 1.]])}])
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# check pick_gf_struct_sumk
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pick2 = original_bs.copy()
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pick2.pick_gf_struct_sumk([{'up': [1, 2], 'down': [0, 1]}])
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cmp(pick2.effective_transformation_sumk,
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[{'up': np.array([[0., 0., 0.],
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[0., 1., 0.],
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[0., 0., 1.]]),
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'down': np.array([[1., 0., 0.],
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[0., 1., 0.],
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[0., 0., 0.]])}])
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cmp(pick2.effective_transformation_solver,
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[{'up_0': np.array([[0., 1., 0.]]),
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'up_1': np.array([[0., 0., 1.]]),
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'down_0': np.array([[1., 0., 0.],
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[0., 1., 0.]])}])
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pick3 = pick2.copy()
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pick3.transformation = [np.reshape(range(9), (3, 3))]
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cmp(pick3.effective_transformation_sumk,
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[{'up': np.array([[0, 0, 0],
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[3, 4, 5],
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[6, 7, 8]]),
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'down': np.array([[0, 1, 2],
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[3, 4, 5],
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[0, 0, 0]])}])
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cmp(pick3.effective_transformation_solver,
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[{'up_0': np.array([[3, 4, 5]]),
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'up_1': np.array([[6, 7, 8]]),
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'down_0': np.array([[0, 1, 2],
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[3, 4, 5]])}])
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pick4 = original_bs.copy()
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pick4.transformation = [np.array([[0, 1, 0], [1, 0, 0], [0, 0, 1]])]
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pick4.pick_gf_struct_sumk([{'up': [1, 2], 'down': [0, 1]}])
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cmp(pick2.gf_struct_sumk, pick4.gf_struct_sumk)
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cmp(pick2.gf_struct_solver, pick4.gf_struct_solver)
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assert pick4.sumk_to_solver == [{('up', 0): ('up_0', 0),
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('up', 1): (None, None),
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('up', 2): ('up_1', 0),
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('down', 2): (None, None),
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('down', 1): ('down_0', 1),
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('down', 0): ('down_0', 0)}]
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assert pick4.solver_to_sumk == [{('up_1', 0): ('up', 2),
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('up_0', 0): ('up', 0),
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('down_0', 0): ('down', 0),
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('down_0', 1): ('down', 1)}]
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# check map_gf_struct_solver
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mapping = [{('down_0', 0): ('down', 0),
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('down_0', 1): ('down', 2),
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('down_1', 0): ('down', 1),
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('up_0', 0): ('down_1', 0),
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('up_0', 1): ('up_0', 0)}]
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map1 = original_bs.copy()
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map1.map_gf_struct_solver(mapping)
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# check create_gf
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G1 = original_bs.create_gf(beta=40, n_points=3)
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widths = dict(up_0=1, up_1=2, down_0=4, down_1=3)
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for block, gf in G1:
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gf << SemiCircular(widths[block])
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original_bs.check_gf(G1)
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original_bs.check_gf([G1])
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# check approximate_as_diagonal
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offd = original_bs.copy()
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offd.approximate_as_diagonal()
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# check map_gf_struct_solver
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import warnings
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with warnings.catch_warnings(record=True) as w:
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G2 = map1.convert_gf(G1, original_bs, beta=40, n_points=3,
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show_warnings=True)
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assert len(w) == 1
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assert issubclass(w[-1].category, UserWarning)
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assert "Block up_1 maximum difference" in str(w[-1].message)
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m2 = map1.convert_matrix(created_matrix, original_bs, show_warnings=True)
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cmp(m2,
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{'down': np.array([[0. + 0.j, 0. + 0.j, 0. + 0.j],
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[0. + 0.j, 0. + 0.j, 0. + 0.j],
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[0. + 0.j, 0. + 0.j, 0. + 0.j]]),
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'down_1': np.array([[0. + 0.j]]),
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'up_0': np.array([[0. + 0.j]])})
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# check full_structure
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full = BlockStructure.full_structure(
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[{'up_0': 2, 'up_1': 1, 'down_1': 1, 'down_0': 2}], None)
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G_sumk = BlockGf(mesh=G1.mesh, gf_struct=original_bs.gf_struct_sumk[0])
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for i in range(3):
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G_sumk['up'][i, i] << SemiCircular(1 if i < 2 else 2)
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G_sumk['down'][i, i] << SemiCircular(4 if i < 2 else 3)
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G3 = original_bs.convert_gf(G_sumk,
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None,
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space_from='sumk',
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beta=40,
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n_points=3)
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assert_block_gfs_are_close(G1, G3)
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# check convert_gf with transformation
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# np.random.seed(894892309)
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H = np.random.rand(3, 3) + 1.0j * np.random.rand(3, 3)
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H = H + H.conjugate().transpose()
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T = expm(1.0j * H)
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G_T = G_sumk.copy()
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for block, gf in G_T:
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gf.from_L_G_R(T.conjugate().transpose(), gf, T)
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transformed_bs = original_bs.copy()
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transformed_bs.transformation = [T]
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G_bT = transformed_bs.convert_gf(G_T, None, space_from='sumk',
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beta=40, n_points=3)
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assert_block_gfs_are_close(G1, G_bT)
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assert original_bs.gf_struct_sumk_list ==\
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[[('up', 3), ('down', 3)]]
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assert original_bs.gf_struct_solver_dict ==\
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[{'up_0': 2, 'up_1': 1, 'down_1': 1, 'down_0': 2}]
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assert original_bs.gf_struct_sumk_dict ==\
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[{'down': 3, 'up': 3}]
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assert original_bs.gf_struct_solver_list ==\
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[[('down_0', 2), ('down_1', 1), ('up_0', 2), ('up_1', 1)]]
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# check __eq__
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assert full == full, 'equality not correct (equal structures not equal)'
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assert pick1 == pick1, 'equality not correct (equal structures not equal)'
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assert pick1 != pick2, 'equality not correct (different structures not different)'
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assert original_bs != offd, 'equality not correct (different structures not different)'
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if mpi.is_master_node():
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with HDFArchive('blockstructure.out.h5', 'w') as ar:
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ar['original_bs'] = original_bs
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ar['pick1'] = pick1
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ar['pick2'] = pick2
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ar['map1'] = map1
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ar['offd'] = offd
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ar['G1'] = G1
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ar['G2'] = G2
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ar['full'] = full
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# cannot use h5diff because BlockStructure testing is not implemented
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# there (and seems difficult to implement because it would mix triqs
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# and dft_tools)
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with HDFArchive('blockstructure.out.h5', 'r') as ar,\
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HDFArchive('blockstructure.ref.h5', 'r') as ar2:
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for k in ar2:
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print(k)
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if isinstance(ar[k], BlockGf):
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assert_block_gfs_are_close(ar[k], ar2[k], 1.e-6)
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else:
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assert ar[k] == ar2[k], '{} not equal'.format(k)
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