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 from pytriqs.archive import HDFArchive 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 = VaspData(_rpath + 'two_site/') 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_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)) testout = _rpath + 'projortho_2site.test.h5' with HDFArchive(testout, 'w') as h5test: h5test['density_matrix'] = dens_mat h5test['overlap_matrix'] = overl # FIXME: redundant 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) expected_file = _rpath + 'projortho_2site.out.h5' self.assertH5FileEqual(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)) testout = _rpath + 'projortho_normion.test.h5' with HDFArchive(testout, 'w') as h5test: h5test['density_matrix'] = dens_mat h5test['overlap_matrix'] = overl # FIXME: redundant 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) expected_file = _rpath + 'projortho_normion.out.h5' self.assertH5FileEqual(testout, expected_file)