mirror of
https://github.com/triqs/dft_tools
synced 2024-11-18 12:03:50 +01:00
81 lines
3.2 KiB
Python
81 lines
3.2 KiB
Python
#!/bin/python3
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import numpy as np
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import triqs.utility.mpi as mpi
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from h5 import HDFArchive
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from triqs.gf import MeshReFreq
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from triqs.utility import h5diff
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from triqs_dft_tools.sumk_dft import SumkDFT
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from triqs_dft_tools.sumk_dft_transport import transport_distribution, init_spectroscopy, conductivity_and_seebeck, write_output_to_hdf
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from triqs_dft_tools.converters.wannier90 import Wannier90Converter
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kx = 5
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seedname = 'sro'
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w90_params = {'seedname': 'w90_optics/'+seedname, 'nk_optics': [kx, kx, kx]}
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n_wf = 3
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# ----------------- set-up sum_k -----------------------
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Converter = Wannier90Converter(seedname=w90_params['seedname'], rot_mat_type='wannier', bloch_basis=False)
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Converter.convert_dft_input()
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# add group 'dft_transp_input' and some other stuff in 'dft_misc_input' needed for transport
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h5_archive = ''.join([w90_params['seedname'], '.h5'])
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if mpi.is_master_node():
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with HDFArchive(h5_archive, 'a') as ar:
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band_window = np.array([(1, n_wf) for k in range(ar['dft_input']['kpts'].shape[0])])
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band_window_optics = np.array([(1, n_wf) for k in range(ar['dft_input']['kpts'].shape[0])])
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for group_name, group_prop in [('band_window', [band_window]), ('rot_symmetries', [np.eye(3)]), ('n_symmetries', 1)]:
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ar['dft_misc_input'].create_group(group_name)
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ar['dft_misc_input'][group_name] = group_prop
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# dft_transp_input
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ar.create_group('dft_transp_input')
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ar['dft_transp_input'].create_group('band_window_optics')
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ar['dft_transp_input']['band_window_optics'] = [band_window_optics]
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# create SumK object
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window = (-4., 4.)
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n_w = 1001
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beta = 40
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mu = 11.369
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w_mesh = MeshReFreq(window=window, n_w=n_w)
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sum_k = SumkDFT(h5_archive, use_dft_blocks=False, mesh=w_mesh)
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# ----------------- create Sigma / set into sum_k -----------------------
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sigma_freq = [sum_k.block_structure.create_gf(ish=iineq, mesh=w_mesh) for iineq in range(sum_k.n_inequiv_shells)]
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# Sigma const
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eta_sigma = 0.01
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for block, gf in sigma_freq[0]:
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gf << - eta_sigma * 1j
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sum_k.set_mu(mu)
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sum_k.set_Sigma(sigma_freq)
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# ----------------- compute optical properties -----------------------
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Om_mesh = [0.0, 0.2]
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eta_lattice = 0.001
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directions = ['xx']
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sum_k = init_spectroscopy(sum_k, code='wannier90', w90_params=w90_params)
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Gamma_w, omega, Om_mesh = transport_distribution(sum_k, directions=directions,
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Om_mesh=Om_mesh, energy_window=window,
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with_Sigma=True, broadening=eta_lattice,
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beta=beta, code='wannier90')
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if mpi.is_master_node():
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optic_cond, seebeck, kappa = conductivity_and_seebeck(Gamma_w, omega, Om_mesh, sum_k.SP, directions, beta=beta, method=None)
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output_dict = {'Gamma_w': Gamma_w, 'Om_mesh': Om_mesh, 'omega': omega, 'directions': directions,
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'seebeck': seebeck, 'optic_cond': optic_cond, 'kappa': kappa}
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write_output_to_hdf(sum_k, output_dict, 'transp_output')
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# comparison of the output transport data
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# velocities can differ depending on LAPACK diagonalization
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out = HDFArchive(h5_archive,'r')
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ref = HDFArchive('sr2ruo4_transp.ref.h5', 'r')
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h5diff.compare('', out['transp_output'], ref['transp_output'], 0, 1e-8)
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