########################################################################## # # TRIQS: a Toolbox for Research in Interacting Quantum Systems # # Copyright (C) 2023 by A. Hampel # # TRIQS is free software: you can redistribute it and/or modify it under the # terms of the GNU General Public License as published by the Free Software # Foundation, either version 3 of the License, or (at your option) any later # version. # # TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY # WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # details. # # You should have received a copy of the GNU General Public License along with # TRIQS. If not, see . # ########################################################################## import unittest import numpy as np from h5 import * from triqs.gf import MeshImFreq from triqs_dft_tools.sumk_dft import * class test_solver(unittest.TestCase): def setUp(self): self.iw_mesh = MeshImFreq(beta=40, S='Fermion', n_iw=300) # magic reference value for the Wien2k SVO t2g example self.ref_mu = 0.281 def test_dichotomy(self): sumk = SumkDFT('SrVO3.ref.h5', mesh=self.iw_mesh) mu = sumk.calc_mu(method='dichotomy', precision=0.001, delta=0.1) self.assertTrue(abs(self.ref_mu - mu) < 0.01) def test_brent(self): sumk = SumkDFT('SrVO3.ref.h5', mesh=self.iw_mesh) mu = sumk.calc_mu(method='brent', precision=0.001, delta=0.1) self.assertTrue(abs(self.ref_mu - mu) < 0.01) # Newton seems to be quite unstable here. Not tested right now! # def test_newton(self): # sumk = SumkDFT('SrVO3.ref.h5', mesh = self.iw_mesh) # mu = sumk.calc_mu(method='newton', precision= 0.1, delta=0.01) # self.assertTrue(abs(self.ref_mu - mu) < 0.01) if __name__ == '__main__': unittest.main()