mirror of https://github.com/triqs/dft_tools
70 lines
2.6 KiB
Python
70 lines
2.6 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) 2023 by A. Hampel
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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 unittest
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import numpy as np
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from h5 import *
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from triqs.gf import MeshImFreq
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from triqs_dft_tools.sumk_dft import *
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class test_solver(unittest.TestCase):
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def setUp(self):
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self.iw_mesh = MeshImFreq(beta=40, statistic='Fermion', n_iw=300)
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self.dlr_mesh = MeshDLRImFreq(beta=40, statistic='Fermion', w_max=10, eps=1e-10)
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self.w_mesh = MeshReFreq(n_w=1001, window=(-3,3))
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# magic reference value for the Wien2k SVO t2g example
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self.ref_mu = 0.281
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self.ref_mu_real = 0.215
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def test_dichotomy(self):
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sumk = SumkDFT('SrVO3.ref.h5', mesh=self.iw_mesh)
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mu = sumk.calc_mu(method='dichotomy', precision=0.001, delta=0.1)
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self.assertTrue(abs(self.ref_mu - mu) < 0.01)
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def test_dichotomy_dlr(self):
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sumk = SumkDFT('SrVO3.ref.h5', mesh=self.dlr_mesh)
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mu = sumk.calc_mu(method='dichotomy', precision=0.001, delta=0.1)
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self.assertTrue(abs(self.ref_mu - mu) < 0.01)
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def test_dichotomy_real(self):
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sumk = SumkDFT('SrVO3.ref.h5', mesh=self.w_mesh)
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mu = sumk.calc_mu(method='dichotomy', precision=0.001, delta=0.1, broadening = 0.01, beta=1000)
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self.assertTrue(abs(self.ref_mu_real - mu) < 0.001)
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def test_brent(self):
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sumk = SumkDFT('SrVO3.ref.h5', mesh=self.iw_mesh)
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mu = sumk.calc_mu(method='brent', precision=0.001, delta=0.1)
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self.assertTrue(abs(self.ref_mu - mu) < 0.01)
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# Newton seems to be quite unstable here. Not tested right now!
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# def test_newton(self):
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# sumk = SumkDFT('SrVO3.ref.h5', mesh = self.iw_mesh)
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# mu = sumk.calc_mu(method='newton', precision= 0.1, delta=0.01)
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# self.assertTrue(abs(self.ref_mu - mu) < 0.01)
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if __name__ == '__main__':
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unittest.main()
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