mirror of
https://github.com/triqs/dft_tools
synced 2024-11-06 22:23:52 +01:00
85 lines
3.1 KiB
Python
85 lines
3.1 KiB
Python
from triqs_dft_tools.sumk_dft import *
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from pytriqs.utility.h5diff import h5diff
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from pytriqs.gf import *
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from pytriqs.utility.comparison_tests import assert_block_gfs_are_close
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from triqs_dft_tools.block_structure import BlockStructure
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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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# 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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# 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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assert sk_pick1 == pick1, 'constructing block structure from SumkDFT properties failed'
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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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# 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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i = 1
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for block,gf in G1:
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gf << SemiCircular(i)
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i+=1
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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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G2 = map1.convert_gf(G1,original_bs,beta=40,n_points=3,show_warnings=False)
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# check full_structure
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full = BlockStructure.full_structure([{'up_0': [0, 1], 'up_1': [0], 'down_1': [0], 'down_0': [0, 1]}],None)
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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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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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