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https://github.com/triqs/dft_tools
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Merge branch 'unstable'
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commit
2468331dc1
@ -16,7 +16,7 @@ project(dft_tools C CXX Fortran)
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set(BUILD_SHARED_LIBS ON)
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# Load TRIQS and Cpp2Py
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find_package(TRIQS 1.5 EXACT REQUIRED)
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find_package(TRIQS 2.0 REQUIRED)
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find_package(Cpp2Py REQUIRED)
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if (NOT ${TRIQS_WITH_PYTHON_SUPPORT})
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@ -73,12 +73,6 @@ for d in SK.deg_shells[0]:
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for i in range(len(normalized_gfs)):
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for j in range(i+1,len(normalized_gfs)):
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assert_arrays_are_close(normalized_gfs[i].data, normalized_gfs[j].data, 1.e-5)
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# the tails have to be compared using a relative error
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for o in range(normalized_gfs[i].tail.order_min,normalized_gfs[i].tail.order_max+1):
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if np.abs(normalized_gfs[i].tail[o][0,0]) < 1.e-10:
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continue
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assert np.max(np.abs((normalized_gfs[i].tail[o]-normalized_gfs[j].tail[o])/(normalized_gfs[i].tail[o][0,0]))) < 1.e-5, \
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"tails are different"
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#######################################################################
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# Second test #
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@ -35,13 +35,13 @@ Hloc[8:,8:] = Hloc1
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V = get_random_hermitian(2) # the hopping elements from impurity to bath
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b1 = np.random.rand() # the bath energy of the first bath level
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b2 = np.random.rand() # the bath energy of the second bath level
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delta = GfReFreq(window=(-5,5), indices=range(2), n_points=1001)
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delta = GfReFreq(window=(-10,10), indices=range(2), n_points=1001)
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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
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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
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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
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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
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# construct G
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G = BlockGf(name_block_generator=[('ud',GfReFreq(window=(-5,5), indices=range(10), n_points=1001))], make_copies=False)
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G = BlockGf(name_block_generator=[('ud',GfReFreq(window=(-10,10), indices=range(10), n_points=1001))], make_copies=False)
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for i in range(0,10,2):
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G['ud'][i:i+2,i:i+2] << inverse(Omega-delta+0.02j)
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G['ud'] << inverse(inverse(G['ud']) - Hloc)
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@ -88,7 +88,9 @@ Gt = BlockGf(name_block_generator = [(name,
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n_points=len(block.mesh),
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indices=block.indices)) for name, block in G], make_copies=False)
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Gt['ud'].set_from_inverse_fourier(G['ud'])
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known_moments = np.zeros((2,10,10), dtype=np.complex)
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known_moments[1,:] = np.eye(10)
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Gt['ud'].set_from_inverse_fourier(G['ud'], known_moments)
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G_new = SK.analyse_block_structure_from_gf([Gt])
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G_new_symm = G_new[0].copy()
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