from pytriqs.gf import * from sumk_dft import SumkDFT import numpy as np from pytriqs.utility.comparison_tests import assert_block_gfs_are_close # here we test the SK.analyze_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=np.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=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=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', [0, 1, 2, 3, 4, 5, 6, 7, 8, 9])], [('ud', [0, 1, 2, 3, 4, 5, 6, 7, 8, 9])]],\ "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)] == range(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=np.complex) known_moments[1,:] = np.eye(10) Gt['ud'].set_from_inverse_fourier(G['ud'], known_moments) 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', [0, 1, 2, 3, 4, 5, 6, 7, 8, 9])], [('ud', [0, 1, 2, 3, 4, 5, 6, 7, 8, 9])]],\ "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)] == range(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"