import os import rpath _rpath = os.path.dirname(rpath.__file__) + '/' import numpy as np import vaspio import elstruct from inpconf import ConfigParameters from proj_shell import ProjectorShell from proj_group import ProjectorGroup import mytest ################################################################################ # # TestProjectorGroup # ################################################################################ class TestProjectorGroupTwoSite(mytest.MyTestCase): """ Tests for a two-site problem. Class: ProjectorGroup(sh_pars, proj_raw) Scenarios: - **test** that orthogonalization with NORMION = False is correct - **test** that orthogonalization with NORMION = True is correct """ def setUp(self): conf_file = _rpath + 'example_two_site.cfg' self.pars = ConfigParameters(conf_file) self.pars.parse_input() vasp_data = vaspio.VaspData(_rpath + 'two_site/') self.el_struct = elstruct.ElectronicStructure(vasp_data) efermi = vasp_data.doscar.efermi self.eigvals = vasp_data.eigenval.eigs - efermi self.proj_sh = ProjectorShell(self.pars.shells[0], vasp_data.plocar.plo, vasp_data.plocar.proj_params, 0) self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals) # Scenario 1 def test_ortho(self): self.proj_gr.normion = False self.proj_gr.orthogonalize() dens_mat, overl = self.proj_sh.density_matrix(self.el_struct) testout = _rpath + 'projortho_2site.out.test' with open(testout, 'wt') as f: f.write("density matrix: %s\n"%(dens_mat)) f.write("overlap matrix: %s\n"%(overl)) self.assertEqual(overl[0, 0, ...], np.eye(5)) self.assertEqual(overl[0, 1, ...], np.eye(5)) expected_file = _rpath + 'projortho_2site.out' self.assertFileEqual(testout, expected_file) # Scenario 2 def test_ortho_normion(self): self.proj_gr.normion = True self.proj_gr.orthogonalize() dens_mat, overl = self.proj_sh.density_matrix(self.el_struct) testout = _rpath + 'projortho_normion.out.test' with open(testout, 'wt') as f: f.write("density matrix: %s\n"%(dens_mat)) f.write("overlap matrix: %s\n"%(overl)) self.assertEqual(overl[0, 0, ...], np.eye(5)) self.assertEqual(overl[0, 1, ...], np.eye(5)) expected_file = _rpath + 'projortho_normion.out' self.assertFileEqual(testout, expected_file)