from triqs_dft_tools.sumk_dft import * from triqs.utility.h5diff import h5diff, compare, failures from triqs.gf import * from triqs.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 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, [{'up': np.array([[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]]), 'down': 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_0': np.array([[1., 0., 0.], [0., 1., 0.]]), 'down_1': np.array([[0., 0., 1.]])}]) 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_0': np.array([[0. + 0.j, 0. + 0.j], [0. + 0.j, 0. + 0.j]]), 'down_1': np.array([[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, [{'up': np.array([[0., 0., 0.], [0., 1., 0.], [0., 0., 1.]]), 'down': np.array([[0., 0., 0.], [0., 0., 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, [{'up': np.array([[0., 0., 0.], [0., 1., 0.], [0., 0., 1.]]), 'down': np.array([[0., 0., 0.], [0., 0., 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, [{'up': np.array([[0., 0., 0.], [0., 1., 0.], [0., 0., 1.]]), 'down': np.array([[1., 0., 0.], [0., 1., 0.], [0., 0., 0.]])}]) 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, [{'up': np.array([[0, 0, 0], [3, 4, 5], [6, 7, 8]]), 'down': np.array([[0, 1, 2], [3, 4, 5], [0, 0, 0]])}]) 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]]), 'down_1': np.array([[0. + 0.j]]), 'up_0': np.array([[0. + 0.j]])}) # check full_structure full = BlockStructure.full_structure( [{'up_0': 2, 'up_1': 1, 'down_1': 1, 'down_0': 2}], 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', 3), ('down', 3)]] assert original_bs.gf_struct_solver_dict ==\ [{'up_0': 2, 'up_1': 1, 'down_1': 1, 'down_0': 2}] assert original_bs.gf_struct_sumk_dict ==\ [{'down': 3, 'up': 3}] assert original_bs.gf_struct_solver_list ==\ [[('down_0', 2), ('down_1', 1), ('up_0', 2), ('up_1', 1)]] # 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: print(k) 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)