def test_ir(): phonon_eigenvectors = vrun.dfpt_data["phonon_eigenvectors"] vrun_eigs = vrun.dfpt_data["phonon_eigenvalues"] phonon_eigenvalues = out.phonon_eigenvalues masses = vrun.dfpt_data["masses"] born_charges = vrun.dfpt_data["born_charges"] x, y = ir_intensity( phonon_eigenvectors=phonon_eigenvectors, phonon_eigenvalues=phonon_eigenvalues, masses=masses, born_charges=born_charges, ) assert x[0] == 713.8676686817399
def test_ir(): phonon_eigenvectors = vrun.dfpt_data["phonon_eigenvectors"] vrun_eigs = vrun.dfpt_data["phonon_eigenvalues"] phonon_eigenvalues = out.phonon_eigenvalues masses = vrun.dfpt_data["masses"] born_charges = vrun.dfpt_data["born_charges"] x, y = ir_intensity( phonon_eigenvectors=phonon_eigenvectors, phonon_eigenvalues=phonon_eigenvalues, masses=masses, born_charges=born_charges, ) print(max(y)) assert max(y) == 0.3511482090386446
def test_ir(): vrun = Vasprun( os.path.join(os.path.dirname(__file__), "vasprun.xml.JVASP-39")) out = Outcar(os.path.join(os.path.dirname(__file__), "OUTCAR.JVASP-39")) phonon_eigenvectors = vrun.dfpt_data["phonon_eigenvectors"] vrun_eigs = vrun.dfpt_data["phonon_eigenvalues"] phonon_eigenvalues = out.phonon_eigenvalues masses = vrun.dfpt_data["masses"] born_charges = vrun.dfpt_data["born_charges"] x, y = ir_intensity( phonon_eigenvectors=phonon_eigenvectors, phonon_eigenvalues=phonon_eigenvalues, masses=masses, born_charges=born_charges, ) assert round(y[2], 2) == 0
def test_ir(): phonon_eigenvectors = vrun.dfpt_data["phonon_eigenvectors"] vrun_eigs = vrun.dfpt_data["phonon_eigenvalues"] phonon_eigenvalues = out.phonon_eigenvalues masses = vrun.dfpt_data["masses"] born_charges = vrun.dfpt_data["born_charges"] x, y = ir_intensity( phonon_eigenvectors=phonon_eigenvectors, phonon_eigenvalues=phonon_eigenvalues, masses=masses, born_charges=born_charges, ) print(max(y)) assert round(max(y), 2) == round(0.3511482090386446, 2) pdos = vrun.partial_dos_spdf x, y = ir_intensity_phonopy(vasprun=vrun_file, run_dir=dirc)
def test_ir(): phonon_eigenvectors = vrun.dfpt_data["phonon_eigenvectors"] vrun_eigs = vrun.dfpt_data["phonon_eigenvalues"] phonon_eigenvalues = out.phonon_eigenvalues masses = vrun.dfpt_data["masses"] born_charges = vrun.dfpt_data["born_charges"] x, y = ir_intensity( phonon_eigenvectors=phonon_eigenvectors, phonon_eigenvalues=phonon_eigenvalues, masses=masses, born_charges=born_charges, ) print(max(y)) assert round(max(y), 2) == round(0.3511482090386446, 2) pdos = vrun.partial_dos_spdf cwd = os.getcwd() if not os.path.exists("vasprun.xml"): shutil.copy2(vrun_file, "vasprun.xml") x, y = ir_intensity_phonopy(vasprun=vrun_file) # , run_dir=dirc)