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