nomad-parser-plugins-workflow 1.0__py3-none-any.whl

workflowparsers/quantum_espresso_epw/metainfo/quantum_espresso_epw.py

@@ -0,0 +1,579 @@
+#
+# Copyright The NOMAD Authors.
+#
+# This file is part of NOMAD.
+# See https://nomad-lab.eu for further info.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+#
+import numpy as np  # pylint: disable=unused-import
+
+from nomad.metainfo import (  # pylint: disable=unused-import
+    MSection,
+    MCategory,
+    Category,
+    Package,
+    Quantity,
+    Section,
+    SubSection,
+    SectionProxy,
+    Reference,
+    JSON,
+)
+import runschema.run  # pylint: disable=unused-import
+import runschema.calculation  # pylint: disable=unused-import
+import runschema.method  # pylint: disable=unused-import
+import runschema.system  # pylint: disable=unused-import
+
+
+m_package = Package()
+
+
+class x_qe_epw_irreducible_q_point(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_epw_n_symmetries = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_q_star = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_q_star = Quantity(
+        type=np.float64,
+        shape=['x_qe_epw_n_q_star', 3],
+        description="""
+        """,
+    )
+
+
+class System(runschema.system.System):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_epw_bravais_lattice_index = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_lattice_parameter = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='m',
+        description="""
+        """,
+    )
+
+    x_qe_epw_unit_cell_volume = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='m ** 3',
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_atoms_cell = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_atomic_types = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_irreducible_q_point = SubSection(
+        sub_section=x_qe_epw_irreducible_q_point.m_def, repeats=True
+    )
+
+
+class Method(runschema.method.Method):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_epw_n_ws_vectors_electrons = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_ws_vectors_phonons = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_ws_vectors_electron_phonon = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_max_cores = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_use_ws = Quantity(
+        type=bool,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_q_mesh = Quantity(
+        type=np.int32,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_q_mesh = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_k_mesh = Quantity(
+        type=np.int32,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_k_mesh = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_max_kpoints_per_pool = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_kinetic_energy_cutoff = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description="""
+        """,
+    )
+
+    x_qe_epw_charge_density_cutoff = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='joule',
+        description="""
+        """,
+    )
+
+    x_qe_epw_convergence_threshold = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_exchange_correlation = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_fft_g_cutoff = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_fft_g_vectors = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_fft_grid = Quantity(
+        type=np.int32,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_epw_smooth_g_cutoff = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_smooth_g_vectors = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_smooth_grid = Quantity(
+        type=np.int32,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_kpoints = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_gaussian_broadening = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='rydberg',
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_gauss = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class AtomParameters(runschema.method.AtomParameters):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_epw_file = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_md5_check_sum = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_type = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_radial_grid_points = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_beta_functions = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_l = Quantity(
+        type=np.int32,
+        shape=['x_qe_epw_n_beta_functions'],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_q_coefficients = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_l = Quantity(
+        type=np.float64,
+        shape=['x_qe_epw_n_q_coefficients'],
+        description="""
+        """,
+    )
+
+
+class x_qe_epw_self_energy(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_epw_ismear = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_iq = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_coord = Quantity(
+        type=np.float64,
+        shape=[3],
+        description="""
+        """,
+    )
+
+    x_qe_epw_wt = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_temp = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='kelvin',
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_lambda = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_lambda = Quantity(
+        type=np.float64,
+        shape=['x_qe_epw_n_lambda'],
+        description="""
+        """,
+    )
+
+    x_qe_epw_gamma = Quantity(
+        type=np.float64,
+        shape=['x_qe_epw_n_lambda'],
+        description="""
+        """,
+    )
+
+    x_qe_epw_omega = Quantity(
+        type=np.float64,
+        shape=['x_qe_epw_n_lambda'],
+        description="""
+        """,
+    )
+
+    x_qe_epw_lambda_tr = Quantity(
+        type=np.float64,
+        shape=['x_qe_epw_n_lambda'],
+        description="""
+        """,
+    )
+
+    x_qe_epw_gamma_tr = Quantity(
+        type=np.float64,
+        shape=['x_qe_epw_n_lambda'],
+        description="""
+        """,
+    )
+
+    x_qe_epw_omega_tr = Quantity(
+        type=np.float64,
+        shape=['x_qe_epw_n_lambda'],
+        description="""
+        """,
+    )
+
+    x_qe_epw_lambda_tot = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_lambda_tot_tr = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class x_qe_epw_self_energy_migdal(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_epw_fermi_surface_thickness = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='electron_volt',
+        description="""
+        """,
+    )
+
+    x_qe_epw_golden_rule_t = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='electron_volt',
+        description="""
+        """,
+    )
+
+    x_qe_epw_gaussian_broadening = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='electron_volt',
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_gauss = Quantity(
+        type=np.int32,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_dos_ef = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_self_energy = SubSection(
+        sub_section=x_qe_epw_self_energy.m_def, repeats=True
+    )
+
+
+class x_qe_epw_timimg(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_epw_task = Quantity(
+        type=str,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_cpu_time = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_wall_time = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_n_calls = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+
+class x_qe_epw_eliashberg_spectral_function_migdal_approximation(MSection):
+    m_def = Section(validate=False)
+
+    x_qe_epw_lambda = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_lambda_tr = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_logavg = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_l_a2f = Quantity(
+        type=np.float64,
+        shape=[],
+        description="""
+        """,
+    )
+
+    x_qe_epw_mu_tc = Quantity(
+        type=np.float64,
+        shape=['*', '*'],
+        description="""
+        """,
+    )
+
+    x_qe_epw_timimg = SubSection(sub_section=x_qe_epw_timimg.m_def, repeats=True)
+
+
+class Calculation(runschema.calculation.Calculation):
+    m_def = Section(validate=False, extends_base_section=True)
+
+    x_qe_epw_e_fermi_coarse_grid = Quantity(
+        type=np.float64,
+        shape=[],
+        unit='electron_volt',
+        description="""
+        """,
+    )
+
+    x_qe_epw_self_energy_migdal = SubSection(
+        sub_section=x_qe_epw_self_energy_migdal.m_def
+    )
+
+    x_qe_epw_eliashberg_spectral_function_migdal_approximation = SubSection(
+        sub_section=x_qe_epw_eliashberg_spectral_function_migdal_approximation.m_def
+    )