mirror of
https://github.com/triqs/dft_tools
synced 2024-11-18 12:03:50 +01:00
71 lines
3.3 KiB
Python
71 lines
3.3 KiB
Python
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from pytriqs.utility.comparison_tests import *
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from triqs_dft_tools.sumk_dft import *
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import numpy as np
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def is_diagonal_matrix(M):
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return abs(np.sum(M-np.diag(np.diagonal(M)))) < 1e-10
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def call_diagonalize(SK):
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SK.block_structure.transformation = None
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t_sumk_eal = SK.calculate_diagonalization_matrix(prop_to_be_diagonal='eal', calc_in_solver_blocks=False, write_to_blockstructure = True)
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SK.block_structure.transformation = None
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t_solver_eal = SK.calculate_diagonalization_matrix(prop_to_be_diagonal='eal', calc_in_solver_blocks=True, write_to_blockstructure = True)
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SK.block_structure.transformation = None
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t_solver_dm = SK.calculate_diagonalization_matrix(prop_to_be_diagonal='dm', calc_in_solver_blocks=False, write_to_blockstructure = True)
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SK.block_structure.transformation = None
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t_sumk_dm = SK.calculate_diagonalization_matrix(prop_to_be_diagonal='dm', calc_in_solver_blocks=True, write_to_blockstructure = True)
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SK.block_structure.transformation = None
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return t_sumk_eal, t_solver_eal, t_sumk_dm, t_solver_dm
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SK = SumkDFT(hdf_file = 'SrVO3.h5', use_dft_blocks=True)
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# only eal and dm are allowed
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SK.block_structure.transformation = None
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assert not SK.calculate_diagonalization_matrix(prop_to_be_diagonal='test')
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# check for shell index
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assert not SK.calculate_diagonalization_matrix(shells = [15])
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# calling the function twice leads to block_structure.transformation already being set
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SK.calculate_diagonalization_matrix()
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assert not SK.calculate_diagonalization_matrix()
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SK.block_structure.transformation = None
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# Check writing to block_structure
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SK.calculate_diagonalization_matrix(write_to_blockstructure=False)
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assert SK.block_structure.transformation is None
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SK.block_structure.transformation = None
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SK.calculate_diagonalization_matrix(write_to_blockstructure=True)
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assert SK.block_structure.transformation is not None
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SK.block_structure.transformation = None
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t_sumk_eal, t_solver_eal, t_sumk_dm, t_solver_dm = call_diagonalize(SK)
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# All matrices should be identities
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for orb in range(SK.n_corr_shells):
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for block in t_solver_eal[orb]:
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assert_arrays_are_close(t_sumk_eal[orb][block],np.identity(3), precision=1e-6)
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assert_arrays_are_close(t_sumk_dm[orb][block],np.identity(3), precision=1e-6)
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assert_arrays_are_close(t_solver_eal[orb][block],np.identity(3), precision=1e-6)
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assert_arrays_are_close(t_solver_dm[orb][block],np.identity(3), precision=1e-6)
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SK = SumkDFT(hdf_file = 'w90_convert.ref.h5', use_dft_blocks=True)
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t_sumk_eal, t_solver_eal, t_sumk_dm, t_solver_dm = call_diagonalize(SK)
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# In this example solver and sumk should be the same
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for orb in range(SK.n_corr_shells):
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for block in t_solver_eal[orb]:
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assert_arrays_are_close(t_sumk_eal[orb][block],t_solver_eal[orb][block], precision=1e-6)
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assert_arrays_are_close(t_sumk_dm[orb][block],t_solver_dm[orb][block], precision=1e-6)
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# Check if transformations make eal and dm really diagonal
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eal = SK.eff_atomic_levels()[0]
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for e in eal:
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assert is_diagonal_matrix(np.dot(np.dot(t_solver_eal[0][e], eal[e].conj().T),t_solver_eal[0][e].conj().T))
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dm = SK.density_matrix(method='using_point_integration')
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for dmi in dm:
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for e in dmi:
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assert is_diagonal_matrix(np.dot(np.dot(t_solver_dm[0][e], dmi[e].conj().T),t_solver_dm[0][e].conj().T))
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