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 ################################################################################ # # TestProjectorShell # ################################################################################ class TestProjectorShell(mytest.MyTestCase): """ Class: ProjectorShell(sh_pars, proj_raw) Scenarios: - **if** a correct input is given **compare** output files - **if** a correct input is given **compare** density matrices """ 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 = vasp_data.doscar.efermi # eigvals = vasp_data.eigenval.eigs - efermi efermi = self.el_struct.efermi eigvals = self.el_struct.eigvals - efermi emin, emax = self.pars.groups[0]['ewindow'] 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], eigvals) # Scenario 1 def test_example(self): testout = _rpath + 'projshells.out.test' nion, ns, nk, nlm, nbtot = self.proj_sh.proj_win.shape with open(testout, 'wt') as f: f.write("pars: %s\n"%(self.pars.shells[0])) for ion in range(nion): for isp in range(ns): for ik in range(nk): ib1 = self.proj_sh.ib_win[ik, 0, 0] ib2 = self.proj_sh.ib_win[ik, 0, 1] f.write("%i %i\n"%(ib1, ib2)) for ib in range(ib2 - ib1 + 1): for ilm in range(nlm): p = self.proj_sh.proj_win[ion, isp, ik, ilm, ib] f.write("%5i %f %f\n"%(ilm+1, p.real, p.imag)) expected_file = _rpath + 'projshells.out' self.assertFileEqual(testout, expected_file) # Scenario 2 def test_dens_mat(self): dens_mat, overl = self.proj_sh.density_matrix(self.el_struct) testout = _rpath + 'densmat.out.test' with open(testout, 'wt') as f: f.write("density matrix: %s\n"%(dens_mat)) f.write("overlap matrix: %s\n"%(overl)) expected_file = _rpath + 'densmat.out' self.assertFileEqual(testout, expected_file)