from pytriqs.applications.dft.sumk_dft import * from pytriqs.utility.h5diff import h5diff from pytriqs.gf.local import * from pytriqs.utility.comparison_tests import assert_block_gfs_are_close from pytriqs.applications.dft import BlockStructure SK = SumkDFT('blockstructure.in.h5',use_dft_blocks=True) original_bs = SK.block_structure # check pick_gf_struct_solver pick1 = original_bs.copy() pick1.pick_gf_struct_solver([{'up_0': [1], 'up_1': [0], 'down_1': [0]}]) # 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) assert sk_pick1 == pick1, 'constructing block structure from SumkDFT properties failed' # check pick_gf_struct_sumk pick2 = original_bs.copy() pick2.pick_gf_struct_sumk([{'up': [1, 2], 'down': [0,1]}]) # 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) i = 1 for block,gf in G1: gf << SemiCircular(i) i+=1 # check approximate_as_diagonal offd = original_bs.copy() offd.approximate_as_diagonal() # check map_gf_struct_solver G2 = map1.convert_gf(G1,original_bs,beta=40,n_points=3,show_warnings=False) # check full_structure full = BlockStructure.full_structure([{'up_0': [0, 1], 'up_1': [0], 'down_1': [0], 'down_0': [0, 1]}],None) # 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)