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 TestProjectorGroupCompl(mytest.MyTestCase): """ Class: ProjectorGroupCompl(sh_pars, proj_raw) Scenarios: - **test** that unequal number of bands at different k-points gives error - **test** that COMLEMENT=TRUE gives orthonormal projectors """ def setUp(self): conf_file = _rpath + 'example.cfg' self.pars = ConfigParameters(conf_file) self.pars.parse_input() vasp_data = VaspData(_rpath + 'one_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) def test_num_bands(self): self.pars.groups[0]['complement'] = True err_mess = "At each band the same number" with self.assertRaisesRegexp(AssertionError, err_mess): self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals) def test_compl(self): self.pars.groups[0]['complement'] = True self.pars.groups[0]['bands'] = [10, 25] self.proj_gr = ProjectorGroup(self.pars.groups[0], [self.proj_sh], self.eigvals) self.proj_gr.orthogonalize() self.proj_gr.calc_complement(self.eigvals) temp = self.proj_gr.normion self.proj_gr.normion = False block_maps, ndim = self.proj_gr.get_block_matrix_map() self.proj_gr.normion = temp _, ns, nk, _, _ = self.proj_gr.shells[0].proj_win.shape # Note that 'ns' and 'nk' are the same for all shells for isp in xrange(ns): for ik in xrange(nk): print('ik',ik) bmin = self.proj_gr.ib_win[ik, isp, 0] bmax = self.proj_gr.ib_win[ik, isp, 1]+1 nb = bmax - bmin p_mat = np.zeros((ndim, nb), dtype=np.complex128) #print(bmin,bmax,nb) # Combine all projectors of the group to one block projector for bl_map in block_maps: p_mat[:, :] = 0.0j # !!! Clean-up from the last k-point and block! for ibl, block in enumerate(bl_map): i1, i2 = block['bmat_range'] ish, ion = block['shell_ion'] nlm = i2 - i1 + 1 shell = self.proj_gr.shells[ish] p_mat[i1:i2, :nb] = shell.proj_win[ion, isp, ik, :nlm, :nb] overlap_L = np.dot(p_mat.conjugate().transpose(),p_mat) overlap_N = np.dot(p_mat,p_mat.conjugate().transpose()) assert np.all(np.abs(np.eye(overlap_N.shape[0]) - overlap_N) < 1e-13) assert np.all(np.abs(np.eye(overlap_L.shape[0]) - overlap_L) < 1e-13)