mirror of
https://github.com/triqs/dft_tools
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62 lines
2.0 KiB
Python
62 lines
2.0 KiB
Python
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################################################################################
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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 pytriqs.archive import *
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from pytriqs.applications.dft.sumk_lda import *
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from pytriqs.applications.dft.converters.wien2k_converter import *
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#=====================================================
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#Basic input parameters:
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LDAFilename = 'SrVO3'
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U = 4.0
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J = 0.6
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Beta = 40
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DC_type = 1 # DC type: 0 FLL, 1 Held, 2 AMF
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useBlocs = True # use bloc structure from LDA input
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useMatrix = False # True: Slater parameters, False: Kanamori parameters U+2J, U, U-J
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use_spinflip = False # use the full rotational invariant interaction?
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#=====================================================
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#U=U-2*J
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HDFfilename = LDAFilename+'.h5'
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# Init the SumK class
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SK=SumkLDA(hdf_file='SrVO3.h5',use_lda_blocks=True)
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Norb = SK.corr_shells[0][3]
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l = SK.corr_shells[0][2]
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from pytriqs.applications.dft.solver_multiband import *
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S=SolverMultiBand(beta=Beta,n_orb=Norb,gf_struct=SK.gf_struct_solver[0],map=SK.map[0])
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SK.put_Sigma([S.Sigma])
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Gloc=SK.extract_G_loc()
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ar = HDFArchive('srvo3_Gloc.output.h5','w')
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ar['Gloc'] = Gloc[0]
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del ar
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