mirror of https://github.com/triqs/dft_tools
72 lines
2.5 KiB
Python
72 lines
2.5 KiB
Python
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import os
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import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import numpy as np
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from triqs_dft_tools.converters.plovasp.vaspio import VaspData
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from triqs_dft_tools.converters.plovasp.elstruct import ElectronicStructure
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from triqs_dft_tools.converters.plovasp.inpconf import ConfigParameters
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from triqs_dft_tools.converters.plovasp.proj_shell import ProjectorShell
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from triqs_dft_tools.converters.plovasp.proj_group import ProjectorGroup
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import mytest
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################################################################################
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#
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# TestSelectBands
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#
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################################################################################
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class TestSelectBands(mytest.MyTestCase):
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"""
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Function:
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def ProjectorGroup.select_bands(eigvals)
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Scenarios:
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- compare output for a correct input
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- **if** emin > max(eigvals) **raise** Exception
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- **if** emax > min(eigvals) **raise** Exception
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"""
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def setUp(self):
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conf_file = _rpath + 'simple.cfg'
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self.pars = ConfigParameters(conf_file)
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self.pars.parse_input()
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vasp_data = VaspData(_rpath + 'simple/')
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self.el_struct = ElectronicStructure(vasp_data)
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efermi = self.el_struct.efermi
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self.eigvals = self.el_struct.eigvals - efermi
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struct = self.el_struct.structure
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kmesh = self.el_struct.kmesh
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self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, kmesh, struct, 0)
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self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals)
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# Scenario 1
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def test_correct(self):
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ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)
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nb_min_exp = 3
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nb_max_exp = 8
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ib_win_exp = np.array([[[3, 8]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 7]], [[3, 4]]])
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self.assertEqual(nb_min, nb_min_exp)
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self.assertEqual(nb_max, nb_max_exp)
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self.assertEqual(ib_win, ib_win_exp)
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# Scenario 2
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def test_emin_too_large(self):
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self.proj_gr.emin = 20.0
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self.proj_gr.emax = 25.0
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with self.assertRaisesRegexp(Exception, "No bands inside the window"):
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ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)
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# Scenario 3
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def test_emax_too_small(self):
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self.proj_gr.emin = -50.0
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self.proj_gr.emax = -55.0
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with self.assertRaisesRegexp(Exception, "Energy window does not overlap"):
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ib_win, nb_min, nb_max = self.proj_gr.select_bands(self.eigvals)
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