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