mirror of https://github.com/triqs/dft_tools
169 lines
5.9 KiB
Python
Executable File
169 lines
5.9 KiB
Python
Executable File
##########################################################################
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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) 2023 by A. Carta
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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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import numpy as np
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.util import compute_DC_from_density
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from triqs.gf import *
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from h5 import HDFArchive
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from triqs.operators.util import *
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import triqs.utility.mpi as mpi
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Uval = 5
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Jval = 0.3
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method_dict = {
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"FLL":{
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"numbering_convention":0,
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"new_convention":"cFLL"
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},
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"AMF":{
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"numbering_convention":2,
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"new_convention":"cAMF"
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},
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"Held":{
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"numbering_convention":1,
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"new_convention":"cHeld"
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},
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}
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def test_dc(SK_compat, SK_new, method, method_dict, dens, Uval, Jval, filename):
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dc_no = method_dict[method]["numbering_convention"]
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dc_string = method_dict[method]["new_convention"]
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mpi.report("XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX")
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mpi.report(f"\n Testing interface {method} \n")
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mpi.report("XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX")
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mpi.report("\nTesting legacy compatibility layer:\n")
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SK_compat.calc_dc(dens_mat=dens[0], U_interact=Uval, J_hund=Jval, use_dc_formula=dc_no )
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mpi.report("Up DC matrix:")
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mpi.report(SK_compat.dc_imp[0]['up'])
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mpi.report(f"Double counting energy = {SK_compat.dc_energ} ")
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mpi.report("\nTesting new dc interface:\n")
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SK_new.calc_dc(dens_mat=dens[0], U_interact=Uval, J_hund=Jval, use_dc_formula=dc_string)
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mpi.report("Up DC matrix:")
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mpi.report(SK_new.dc_imp[0]['up'])
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mpi.report(f"Double counting energy = {SK_new.dc_energ} ")
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# Load previously computed DC values from h5 archive
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R = HDFArchive(f'./{filename}', 'r')
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dc_comp = R[f'DC_{method}_benchmark']['dc_imp']
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en_comp = R[f'DC_{method}_benchmark']['dc_energ']
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del R
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mpi.report(f"\nAsserting comparison for method: {method}")
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assert np.allclose(SK_compat.dc_imp[0]['up'], dc_comp, atol=1e-12), f"Assertion failed comparing legacy Vdc to reference, method: {method} "
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assert np.allclose(SK_compat.dc_energ, en_comp, atol=1e-12), f"Assertion failed comparing legacy energy to reference, method {method} "
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assert np.allclose(SK_new.dc_imp[0]['up'], dc_comp, atol=1e-12), f"Assertion failed comparing Vdc to reference, method: {method} "
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assert np.allclose(SK_new.dc_energ, en_comp, atol=1e-12), f"Assertion failed comparing energy to reference, method: {method} "
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mpi.report("Comparison with stored DC values successfull!\n")
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# %% 5 orbitals testing
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mpi.report("\n############################################")
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mpi.report("############################################")
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mpi.report(f"\n \n Starting tests for 5 orbitals \n \n")
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mpi.report("############################################")
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mpi.report("############################################")
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dft_filename = "./NiO.ref"
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use_blocks = False
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SK_compat = SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=use_blocks)
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SK_compat.set_mu(13.9)
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SK_new = SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=use_blocks)
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SK_new.set_mu(13.9)
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icrsh = 0
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dens = SK_compat.density_matrix(transform_to_solver_blocks=True)
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with np.printoptions(precision=5):
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for key in dens[0].keys():
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mpi.report(f"{key} channel")
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mpi.report(dens[0][key].real)
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N_up = np.trace(dens[0]['up_0'].real)
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N_down = np.trace(dens[0]['down_0'].real)
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N_tot = N_up + N_down
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mpi.report(f"{N_up=} ,{N_down=}, {N_tot=}\n")
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for method in ["FLL", "AMF", "Held"]:
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test_dc(SK_compat, SK_new, method, method_dict, dens, Uval, Jval, filename = f"{dft_filename}.h5")
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#in case implementation changes, to write new testing data into archive
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#R = HDFArchive('./NiO.ref.h5', 'a')
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#R.create_group(f'DC_{method}_benchmark')
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#R[f'DC_{method}_benchmark']['dc_imp']= SK_new.dc_imp[0]['up']
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#R[f'DC_{method}_benchmark']['dc_energ']= SK_new.dc_energ
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#del R
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# 3 orbital testing
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mpi.report("############################################")
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mpi.report("############################################")
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mpi.report(f"\n \n Starting tests for 3 orbitals \n \n")
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mpi.report("############################################")
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mpi.report("############################################")
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dft_filename = "./SrVO3.ref"
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use_blocks = False
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SK_compat = SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=use_blocks)
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SK_new = SumkDFT(hdf_file=dft_filename+'.h5',use_dft_blocks=use_blocks)
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icrsh = 0
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dens = SK_compat.density_matrix(transform_to_solver_blocks=True)
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with np.printoptions(precision=5):
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for key in dens[0].keys():
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mpi.report(f"{key} channel")
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mpi.report(dens[0][key].real)
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N_up = np.trace(dens[0]['up_0'].real)
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N_down = np.trace(dens[0]['down_0'].real)
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N_tot = N_up + N_down
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mpi.report(f"{N_up=} ,{N_down=}, {N_tot=}\n")
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Uval = 5
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Jval = 0.3
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for method in ["FLL", "AMF", "Held"]:
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test_dc(SK_compat, SK_new, method, method_dict, dens, Uval, Jval, filename = f"{dft_filename}.h5" )
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#in case implementation changes, to write new testing data into archive
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#R = HDFArchive(f'./{dft_filename}.h5', 'a')
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#R.create_group(f'DC_{method}_benchmark')
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#R[f'DC_{method}_benchmark']['dc_imp']= SK_new.dc_imp[0]['up']
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#R[f'DC_{method}_benchmark']['dc_energ']= SK_new.dc_energ
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#del R
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