mirror of
https://github.com/triqs/dft_tools
synced 2024-06-28 16:12:36 +02:00
819fc987f0
The files from the original vasp-interface repository are reshuffled in accord with the directory structure of dft_tools. Some of the directories, such as 'test' (unit tests for the interface), 'examples' (simple examples for the development purposes) are temporarily placed into 'python/vasp' directory to avoid confusion with integral tests and examples of dft_tools.
74 lines
2.2 KiB
Python
74 lines
2.2 KiB
Python
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import numpy as np
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import vaspio
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from inpconf import ConfigParameters
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from plotools import select_bands
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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 select_bands(eigvals, emin, emax)
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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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# Scenario 1
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def test_example(self):
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conf_file = 'example.cfg'
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pars = ConfigParameters(conf_file)
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pars.parse_input()
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vasp_data = vaspio.VaspData('./')
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efermi = vasp_data.doscar.efermi
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eigvals = vasp_data.eigenval.eigs - efermi
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emin = pars.groups[0]['emin']
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emax = pars.groups[0]['emax']
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ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
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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, 8]], [[3, 7]], [[3, 7]]])
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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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conf_file = 'example.cfg'
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pars = ConfigParameters(conf_file)
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pars.parse_input()
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vasp_data = vaspio.VaspData('./')
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efermi = vasp_data.doscar.efermi
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eigvals = vasp_data.eigenval.eigs - efermi
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emin = 20.0
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emax = 25.0
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with self.assertRaisesRegexp(Exception, "Energy window does not overlap"):
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ib_win, nb_min, nb_max = select_bands(eigvals, emin, emax)
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# Scenario 3
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def test_emax_too_small(self):
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conf_file = 'example.cfg'
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pars = ConfigParameters(conf_file)
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pars.parse_input()
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vasp_data = vaspio.VaspData('./')
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efermi = vasp_data.doscar.efermi
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eigvals = vasp_data.eigenval.eigs - efermi
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emin = -50.0
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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 = select_bands(eigvals, emin, emax)
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