mirror of https://github.com/triqs/dft_tools
52 lines
1.4 KiB
Python
52 lines
1.4 KiB
Python
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import numpy as np
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from pytriqs.gf import *
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#from sumk_dft import SumkDFT
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from sumk_dft_tools import SumkDFTTools
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from converters.vasp_converter import VaspConverter
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np.set_printoptions(suppress=True)
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def density_matrix_and_overlap(sk):
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glist = [GfImFreq(indices=inds,beta=1000.0) for bl, inds in sk.gf_struct_sumk[0]]
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sigma = BlockGf(name_list=[bl for bl, inds in sk.gf_struct_sumk[0]], block_list=glist)
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sigma.zero()
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sk.put_Sigma(Sigma_imp=[sigma])
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print "Overlap matrix:"
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dm_blocks = sk.check_projectors()
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print dm_blocks[0].real
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sk.calc_mu(precision=0.001)
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print
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print "Denisty matrix:"
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dm_blocks = sk.density_matrix(method='using_gf', beta=1000.0)
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ntot = 0.0
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for bl in dm_blocks[0]:
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print
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print bl
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print dm_blocks[0][bl].real
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ntot += dm_blocks[0][bl].real.trace()
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print
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print " Impurity density:", ntot
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def density_of_states(sk):
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glist = [GfReFreq(indices=inds, window=(-10.0, 10.0), n_points=2000) for bl, inds in sk.gf_struct_sumk[0]]
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sigma = BlockGf(name_list=[bl for bl, inds in sk.gf_struct_sumk[0]], block_list=glist)
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sigma.zero()
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sk.put_Sigma(Sigma_imp=[sigma])
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print " Evaluating DOS..."
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sk.dos_wannier_basis(broadening=0.03, with_dc=False)
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if __name__ == '__main__':
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conv = VaspConverter('vasp')
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conv.convert_dft_input()
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sk = SumkDFTTools(hdf_file='vasp.h5')
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density_matrix_and_overlap(sk)
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# density_of_states(sk)
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