Exemplos de ir_intensity em Python

Exemplo n.º 1

Arquivo: test_ir.py Projeto: reid-a/jarvis

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

Exemplo n.º 2

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

Exemplo n.º 3

Arquivo: test_outputs.py Projeto: zishengz/jarvis

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

Exemplo n.º 4

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)

Exemplo n.º 5

Arquivo: test_ir.py Projeto: tavazza/jarvis

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)