mirror of https://github.com/triqs/dft_tools
97 lines
3.2 KiB
Python
97 lines
3.2 KiB
Python
################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn, L. Pourovskii, V. Vildosola
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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################################################################################
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from h5 import *
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from triqs.gf import MeshImFreq, MeshDLRImFreq
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.converters.wien2k import *
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from triqs.operators.util import set_operator_structure
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from triqs.utility.comparison_tests import *
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from triqs.utility.h5diff import h5diff
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import time
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# Basic input parameters
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beta = 40
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n_iw = 1025
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# classic full Matsubara mesh
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mpi.report(f"{'#'*12}\nregular Matsubara mesh test\n")
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# Init the SumK class (reference data with n_iw=1025)
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iw_mesh = MeshImFreq(n_iw=n_iw,beta=beta, statistic='Fermion')
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SK=SumkDFT(hdf_file='SrVO3.ref.h5',mesh=iw_mesh,use_dft_blocks=True)
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num_orbitals = SK.corr_shells[0]['dim']
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l = SK.corr_shells[0]['l']
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spin_names = ['down','up']
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orb_hybridized = False
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gf_struct = set_operator_structure(spin_names,num_orbitals,orb_hybridized)
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glist = [ Gf(target_shape=(bl_size,bl_size),mesh=iw_mesh) for bl, bl_size in gf_struct]
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Sigma_iw = BlockGf(name_list = [bl for bl, bl_size in gf_struct], block_list = glist, make_copies = False)
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SK.set_Sigma([Sigma_iw])
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if mpi.is_master_node():
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start_time = time.time()
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Gloc = SK.extract_G_loc()
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if mpi.is_master_node():
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mpi.report(f'extract_G_loc time: {(time.time()-start_time)*1000:.1f} msec')
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if mpi.is_master_node():
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with HDFArchive('srvo3_Gloc.out.h5','w') as ar:
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ar['Gloc'] = Gloc[0]
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if mpi.is_master_node():
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h5diff("srvo3_Gloc.out.h5","srvo3_Gloc.ref.h5")
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mpi.report(f"{'#'*12}\n")
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# DLR Matsubara mesh
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mpi.report(f"{'#'*12}\nDLR Matsubara mesh test\n")
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dlr_mesh = MeshDLRImFreq(beta=beta, statistic='Fermion', w_max=10, eps=1e-10)
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SK=SumkDFT(hdf_file='SrVO3.ref.h5',mesh=dlr_mesh,use_dft_blocks=True)
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glist_dlr = [ Gf(target_shape=(bl_size,bl_size),mesh=dlr_mesh) for bl, bl_size in gf_struct]
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Sigma_dlr = BlockGf(name_list = [bl for bl, bl_size in gf_struct], block_list = glist_dlr, make_copies = False)
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SK.set_Sigma([Sigma_dlr])
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if mpi.is_master_node():
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start_time = time.time()
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Gloc_dlr_iw = SK.extract_G_loc()
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if mpi.is_master_node():
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mpi.report(f'extract_G_loc time: {(time.time()-start_time)*1000:.1f} msec')
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with HDFArchive('srvo3_Gloc.out.h5','a') as ar:
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ar['Gloc_dlr'] = make_gf_imfreq(make_gf_dlr(Gloc_dlr_iw[0]),n_iw=n_iw)
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# get full Giw and compare
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Gloc_iw_full = make_gf_imfreq(make_gf_dlr(Gloc_dlr_iw[0]),n_iw=n_iw)
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assert_block_gfs_are_close(Gloc[0], Gloc_iw_full)
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mpi.report(f"{'#'*12}\n")
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