From ca6d9a765cda0f67f3b78e820c5590bf6ed250cf Mon Sep 17 00:00:00 2001
From: Markus Scheidgen <markus.scheidgen@gmail.com>
Date: Thu, 19 Mar 2020 12:22:47 +0100
Subject: [PATCH] Added metainfo python code.
---
quantumespressoparser/metainfo/__init__.py | 13 +
.../metainfo/quantum_espresso.py | 3291 +++++++++++++++++
2 files changed, 3304 insertions(+)
create mode 100644 quantumespressoparser/metainfo/__init__.py
create mode 100644 quantumespressoparser/metainfo/quantum_espresso.py
diff --git a/quantumespressoparser/metainfo/__init__.py b/quantumespressoparser/metainfo/__init__.py
new file mode 100644
index 0000000..2bf11e9
--- /dev/null
+++ b/quantumespressoparser/metainfo/__init__.py
@@ -0,0 +1,13 @@
+import sys
+from nomad.metainfo import Environment
+from nomad.metainfo.legacy import LegacyMetainfoEnvironment
+import quantumespressoparser.metainfo.quantum_espresso
+import nomad.datamodel.metainfo.common
+import nomad.datamodel.metainfo.public
+import nomad.datamodel.metainfo.general
+
+m_env = LegacyMetainfoEnvironment()
+m_env.m_add_sub_section(Environment.packages, sys.modules['quantumespressoparser.metainfo.quantum_espresso'].m_package) # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.common'].m_package) # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.public'].m_package) # type: ignore
+m_env.m_add_sub_section(Environment.packages, sys.modules['nomad.datamodel.metainfo.general'].m_package) # type: ignore
diff --git a/quantumespressoparser/metainfo/quantum_espresso.py b/quantumespressoparser/metainfo/quantum_espresso.py
new file mode 100644
index 0000000..b664eb1
--- /dev/null
+++ b/quantumespressoparser/metainfo/quantum_espresso.py
@@ -0,0 +1,3291 @@
+import numpy as np # pylint: disable=unused-import
+import typing # pylint: disable=unused-import
+from nomad.metainfo import ( # pylint: disable=unused-import
+ MSection, MCategory, Category, Package, Quantity, Section, SubSection, SectionProxy,
+ Reference
+)
+from nomad.metainfo.legacy import LegacyDefinition
+
+from nomad.datamodel.metainfo import public
+
+m_package = Package(
+ name='quantum_espresso_nomadmetainfo_json',
+ description='None',
+ a_legacy=LegacyDefinition(name='quantum_espresso.nomadmetainfo.json'))
+
+
+class x_qe_section_parallel(MSection):
+ '''
+ section for run-time parallization options of Quantum Espresso
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_qe_section_parallel'))
+
+ x_qe_nthreads = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of OpenMP threads
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_nthreads'))
+
+ x_qe_nproc = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of MPI ranks
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_nproc'))
+
+ x_qe_npool = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of K-Point pools
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_npool'))
+
+
+class x_qe_section_compile_options(MSection):
+ '''
+ section for compile-time options of Quantum Espresso
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_qe_section_compile_options'))
+
+ x_qe_ntypx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Maximum number of different atom species
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_ntypx'))
+
+ x_qe_ndmx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Maximum dimension of radial grid (Pseudopotential)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_ndmx'))
+
+ x_qe_npk = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Maximum number of k-points
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_npk'))
+
+ x_qe_lmaxx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Maximum non local angular momentum (Pseudopotential)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_lmaxx'))
+
+ x_qe_nbrx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Maximum number of beta functions (Pseudopotential)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_nbrx'))
+
+ x_qe_nqfx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Maximum number of coefficients in Q smoothing (Pseudopotential)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_nqfx'))
+
+ x_qe_nchix = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Maximum number of atomic wavefunctions per Pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_nchix'))
+
+ x_qe_compile_parallel_version = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Parallelization compile-time options
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_compile_parallel_version'))
+
+
+class x_qe_t_section_pp_report(MSection):
+ '''
+ section to collect 'pseudopotential report' information in new QE, used only for
+ 'old', non-UPF pseudopotentials
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_qe_t_section_pp_report'))
+
+ x_qe_t_pp_report_species = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: PP report: species number
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_report_species'))
+
+ x_qe_t_pp_report_version = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: PP report: pp version
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_report_version'))
+
+ x_qe_t_pp_report_line = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: PP report: parsed line
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_report_line'))
+
+
+class x_qe_t_section_pp_warning(MSection):
+ '''
+ section to collect 'pseudopotential warning' information in old QE
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_qe_t_section_pp_warning'))
+
+ x_qe_t_pp_warning_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: renormalized WFCs in pseudopotential: pp index
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_warning_idx'))
+
+ x_qe_t_pp_warning_filename = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: renormalized WFCs in pseudopotential: filename
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_warning_filename'))
+
+ x_qe_t_pp_warning_wfcidx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: renormalized WFCs in pseudopotential: pseudo-wavefunction index
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_warning_wfcidx'))
+
+ x_qe_t_pp_warning_wfclabel = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: renormalized WFCs in pseudopotential: pseudo-wavefunction label
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_warning_wfclabel'))
+
+ x_qe_t_pp_warning_wfcnorm = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: renormalized WFCs in pseudopotential: pseudo-wavefunction original norm
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_warning_wfcnorm'))
+
+
+class x_qe_t_section_pseudopotential(MSection):
+ '''
+ pseudo-section for collecting pseudopotential data (atomic number lookup requires
+ table printed later in output)
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_qe_t_section_pseudopotential'))
+
+ x_qe_t_pp_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Index of Pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_idx'))
+
+ x_qe_t_pp_ndmx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Radial grid of Pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_ndmx'))
+
+ x_qe_t_pp_label = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Label of Pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_label'))
+
+ x_qe_t_pp_filename = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Filename of pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_filename'))
+
+ x_qe_t_pp_type = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Type of pseudopotential, e.g. 'Norm-conserving' or 'Ultrasoft'
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_type'))
+
+ x_qe_t_pp_md5sum = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: MD5 checksum of pseudopotential file
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_md5sum'))
+
+ x_qe_t_pp_comment = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: comment about pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_comment'))
+
+ x_qe_t_pp_integral_ndirections = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: number of integration directions (PAW)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_integral_ndirections'))
+
+ x_qe_t_pp_integral_lmax_exact = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: maximum l for which integration is exact (PAW)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_integral_lmax_exact'))
+
+ x_qe_t_pp_augmentation_shape = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: shape of augmentation charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_augmentation_shape'))
+
+ x_qe_t_pp_valence = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: Number of Valence electrons in pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_valence'))
+
+ x_qe_t_pp_nbeta = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Number of beta functions in pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_nbeta'))
+
+ x_qe_t_pp_l_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: beta function l index in pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_l_idx'))
+
+ x_qe_t_pp_l = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: beta function l in pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_l'))
+
+ x_qe_t_pp_ncoefficients = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Number of coefficients in pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_ncoefficients'))
+
+ x_qe_t_rinner = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Inner Radii of pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_rinner'))
+
+
+class x_qe_section_scf_diagonalization(MSection):
+ '''
+ section for diagonalization info in QE scf iterations
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_qe_section_scf_diagonalization'))
+
+ x_qe_t_scf_diagonalization_algorithm = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Diagonalization algorithm
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_scf_diagonalization_algorithm'))
+
+ x_qe_scf_diagonalization_algorithm = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Diagonalization algorithm
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_scf_diagonalization_algorithm'))
+
+ x_qe_scf_diagonalization_warn_n_unconverged_eigenvalues = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of uncoverged eigenvalues (Warning)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_scf_diagonalization_warn_n_unconverged_eigenvalues'))
+
+ x_qe_scf_diagonalization_c_bands_n_unconverged_eigenvalues = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of uncoverged eigenvalues (Warning from function c_bands)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_scf_diagonalization_c_bands_n_unconverged_eigenvalues'))
+
+ x_qe_scf_diagonalization_ethr = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Convergence Threshold in scf diagonalization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_scf_diagonalization_ethr'))
+
+ x_qe_scf_diagonalization_iteration_avg = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Average of iterations in scf diagonalization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_scf_diagonalization_iteration_avg'))
+
+
+class x_qe_section_bands_diagonalization(MSection):
+ '''
+ section for diagonalization info in QE band structure calculation
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_qe_section_bands_diagonalization'))
+
+ x_qe_t_bands_diagonalization_algorithm = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Diagonalization algorithm
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_bands_diagonalization_algorithm'))
+
+ x_qe_bands_diagonalization_algorithm = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Diagonalization algorithm
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_bands_diagonalization_algorithm'))
+
+ x_qe_bands_diagonalization_warn_n_unconverged_eigenvalues = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of uncoverged eigenvalues (Warning)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_bands_diagonalization_warn_n_unconverged_eigenvalues'))
+
+ x_qe_bands_diagonalization_c_bands_n_unconverged_eigenvalues = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of uncoverged eigenvalues (Warning from function c_bands)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_bands_diagonalization_c_bands_n_unconverged_eigenvalues'))
+
+ x_qe_bands_diagonalization_ethr = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Convergence Threshold in bands diagonalization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_bands_diagonalization_ethr'))
+
+ x_qe_bands_diagonalization_iteration_avg = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Average of iterations in bands diagonalization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_bands_diagonalization_iteration_avg'))
+
+
+class x_qe_t_section_input_occupations(MSection):
+ '''
+ Temporary: Section for User-specified band occupations
+ '''
+
+ m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_qe_t_section_input_occupations'))
+
+ x_qe_t_input_occupations_spin = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: User-specified band occupations, spin channel
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_input_occupations_spin'))
+
+ x_qe_t_input_occupations = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: User-specified band occupations
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_input_occupations'))
+
+
+class section_single_configuration_calculation(public.section_single_configuration_calculation):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_single_configuration_calculation'))
+
+ x_qe_extra_SCF = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Extra SCF without electronic history at the end of relaxation. Triggered in
+ magnetic simulations when relax converges to non-magnetic solution
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_extra_SCF'))
+
+ x_qe_t_spin_channel = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for spin channel
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_spin_channel'))
+
+ x_qe_t_k_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for k-point, x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_k_x'))
+
+ x_qe_t_k_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for k-point, y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_k_y'))
+
+ x_qe_t_k_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for k-point, z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_k_z'))
+
+ x_qe_t_k_pw = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: number of plane waves for this k-point
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_k_pw'))
+
+ x_qe_t_k_point_energies = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: k-point band energies
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_k_point_energies'))
+
+ x_qe_energy_total_harris_foulkes_estimate = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Harris-Foulkes estimate of total energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_energy_total_harris_foulkes_estimate'))
+
+ x_qe_energy_total_accuracy_estimate = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Accuracy estimate of total energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_energy_total_accuracy_estimate'))
+
+ x_qe_energy_exchange_error_estimate = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Estimated error on exchange
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_energy_exchange_error_estimate'))
+
+ x_qe_energy_exchange_average_fock_potential = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Averaged Fock potential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_energy_exchange_average_fock_potential'))
+
+ x_qe_energy_fock = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Fock energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_energy_fock'))
+
+ x_qe_energy_total_paw_all_electron = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ All-electron total energy from PAW
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_energy_total_paw_all_electron'))
+
+ x_qe_t_energy_reference_highest_occupied = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: Energy of highest occupied state
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_energy_reference_highest_occupied'))
+
+ x_qe_t_energy_reference_lowest_unoccupied = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Energy of lowest unoccupied state
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_energy_reference_lowest_unoccupied'))
+
+ x_qe_t_energy_reference_fermi = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: Fermi Energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_energy_reference_fermi'))
+
+ x_qe_t_energy_reference_fermi_up = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: Fermi Energy (spin up)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_energy_reference_fermi_up'))
+
+ x_qe_t_energy_reference_fermi_down = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: Fermi Energy (spin down)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_energy_reference_fermi_down'))
+
+ x_qe_t_energy_decomposition_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Total energy decomposition: contribution name
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_energy_decomposition_name'))
+
+ x_qe_t_energy_decomposition_value = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: Total energy decomposition: contribution value
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_energy_decomposition_value'))
+
+ x_qe_energy_decomposition_name = Quantity(
+ type=str,
+ shape=['x_qe_number_of_energy_components'],
+ description='''
+ Total energy decomposition: contribution name
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_energy_decomposition_name'))
+
+ x_qe_energy_decomposition_value = Quantity(
+ type=np.dtype(np.float64),
+ shape=['x_qe_number_of_energy_components'],
+ description='''
+ Total energy decomposition: contribution value
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_energy_decomposition_value'))
+
+ x_qe_magnetization_total = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Total per-cell magnetization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_magnetization_total'))
+
+ x_qe_magnetization_absolute = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Absolute per-cell magnetization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_magnetization_absolute'))
+
+ x_qe_convergence_iterations = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of iterations after which self-consistency has been achieved
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_convergence_iterations'))
+
+ x_qe_exx_refine = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Flag: Exact-exchange refinement is active
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_exx_refine'))
+
+ x_qe_exx_self_consistency = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Exact-exchange has been reached (flag)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_exx_self_consistency'))
+
+ x_qe_output_datafile = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Output datafile
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_output_datafile'))
+
+ x_qe_t_force_atom_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_force_atom_idx'))
+
+ x_qe_t_force_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_force_x'))
+
+ x_qe_t_force_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_force_y'))
+
+ x_qe_t_force_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_force_z'))
+
+ x_qe_t_dispersion_force_atom_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_dispersion_force_atom_idx'))
+
+ x_qe_atom_dispersion_force = Quantity(
+ type=np.dtype(np.float64),
+ shape=['number_of_atoms', 3],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_atom_dispersion_force'))
+
+ x_qe_t_dispersion_force_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_dispersion_force_x'))
+
+ x_qe_t_dispersion_force_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_dispersion_force_y'))
+
+ x_qe_t_dispersion_force_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_dispersion_force_z'))
+
+ x_qe_dispersion_force_total = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_dispersion_force_total'))
+
+ x_qe_force_total = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_force_total'))
+
+ x_qe_force_total_scf_correction = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_force_total_scf_correction'))
+
+ x_qe_pressure = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pressure'))
+
+ x_qe_t_stress_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_stress_x'))
+
+ x_qe_t_stress_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_stress_y'))
+
+ x_qe_t_stress_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_stress_z'))
+
+ x_qe_stress_unimplemented = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Reason why stress tensor is not implemented
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_stress_unimplemented'))
+
+ x_qe_t_md_iteration = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: MD step: iteration number
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_iteration'))
+
+ x_qe_t_projected_velocity = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: MD step: projected velocity
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_projected_velocity'))
+
+ x_qe_t_md_time = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ MD step: time
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_time'))
+
+ x_qe_t_md_vec_a_units = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for new direct lattice vectors (vc-relax), units
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_vec_a_units'))
+
+ x_qe_t_md_vec_a_alat = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new direct lattice vectors (vc-relax), lattice parameter a
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_vec_a_alat'))
+
+ x_qe_t_md_vec_a_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new direct lattice vectors (vc-relax), x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_vec_a_x'))
+
+ x_qe_t_md_vec_a_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new direct lattice vectors (vc-relax), y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_vec_a_y'))
+
+ x_qe_t_md_vec_a_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new direct lattice vectors (vc-relax), z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_vec_a_z'))
+
+ x_qe_t_md_atom_positions_units = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for new atom positions (MD, (vc-)relax), units
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_positions_units'))
+
+ x_qe_t_md_atom_positions_units_vcsmd = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for new atom positions (MD, (vc-)relax via VCSMD), units
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_positions_units_vcsmd'))
+
+ x_qe_t_md_atom_labels = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for new atom positions (MD, (vc-)relax), atom labels
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_labels'))
+
+ x_qe_t_md_atom_positions_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new atom positions (MD, (vc-)relax), x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_positions_x'))
+
+ x_qe_t_md_atom_positions_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new atom positions (MD, (vc-)relax), y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_positions_y'))
+
+ x_qe_t_md_atom_positions_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new atom positions (MD, (vc-)relax), z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_positions_z'))
+
+ x_qe_t_md_atom_free_x = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Temporary storage for new atom fixed flag (MD, (vc-)relax), x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_free_x'))
+
+ x_qe_t_md_atom_free_y = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Temporary storage for new atom fixed flag (MD, (vc-)relax), y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_free_y'))
+
+ x_qe_t_md_atom_free_z = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Temporary storage for new atom fixed flag (MD, (vc-)relax), z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_free_z'))
+
+ x_qe_t_new_nat2_distance = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new 2-atom distance (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_new_nat2_distance'))
+
+ x_qe_t_md_atom_mass_label = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for MD setup, atom mass, labels
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_mass_label'))
+
+ x_qe_t_md_atom_mass_value = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for MD setup, atom mass, value
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_atom_mass_value'))
+
+ x_qe_t_md_timestep_size = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for MD setup, timestep size
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_timestep_size'))
+
+ x_qe_t_md_kinetic_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for MD, kinetic energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_kinetic_energy'))
+
+ x_qe_t_md_temperature = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for MD, temperature
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_temperature'))
+
+ x_qe_t_md_total_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for MD, total energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_total_energy'))
+
+ x_qe_t_md_ekin_etot = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for MD, sum of energies
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_ekin_etot'))
+
+ x_qe_t_md_linear_momentum_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for linear momentum (MD, (vc-)relax), x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_linear_momentum_x'))
+
+ x_qe_t_md_linear_momentum_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for linear momentum (MD, (vc-)relax), y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_linear_momentum_y'))
+
+ x_qe_t_md_linear_momentum_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for linear momentum (MD, (vc-)relax), z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_linear_momentum_z'))
+
+ x_qe_t_md_write_datafile_cputime = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for cpu time after write-datafile (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_write_datafile_cputime'))
+
+ x_qe_t_md_write_datafile_mem_dynamical = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for dynamical memory after write-datafile (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_write_datafile_mem_dynamical'))
+
+ x_qe_t_md_extrapolation_charge = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for charge extrapolation scheme (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_extrapolation_charge'))
+
+ x_qe_t_md_extrapolation_wfc = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for wave function extrapolation scheme (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_extrapolation_wfc'))
+
+ x_qe_t_md_starting_charge = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for extrapolated starting charge (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_starting_charge'))
+
+ x_qe_t_md_starting_charge_renormalized = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for extrapolated starting charge, renormalized (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_starting_charge_renormalized'))
+
+ x_qe_t_md_max_steps_reached = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Temporary storage for max_steps-reached flag (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_max_steps_reached'))
+
+ x_qe_t_md_end = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Temporary storage for end-of-md flag (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_end'))
+
+ x_qe_t_md_diffusion_atomidx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary storage for diffusion coeffients (MD), atom index
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_diffusion_atomidx'))
+
+ x_qe_t_md_diffusion_coefficient = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for diffusion coeffients (MD), atom coeffient
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_diffusion_coefficient'))
+
+ x_qe_t_md_diffusion_coefficient_mean = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for diffusion coeffients (MD), mean coeffient
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_diffusion_coefficient_mean'))
+
+ x_qe_t_md_bfgs_scf_cycles = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary storage for number of scf cycles (relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_scf_cycles'))
+
+ x_qe_t_md_bfgs_steps = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary storage for number of steps (relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_steps'))
+
+ x_qe_t_md_bfgs_energy_old = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for 'old' energy (relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_energy_old'))
+
+ x_qe_t_md_bfgs_energy_new = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for 'new' energy (relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_energy_new'))
+
+ x_qe_t_md_bfgs_enthalpy_old = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for 'old' enthalpy (relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_enthalpy_old'))
+
+ x_qe_t_md_bfgs_enthalpy_new = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for 'new' enthalpy (relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_enthalpy_new'))
+
+ x_qe_t_md_bfgs_case = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for BFGS case, energy comparison (relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_case'))
+
+ x_qe_t_md_bfgs_reset = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for BFGS history reset reason (relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_reset'))
+
+ x_qe_t_md_bfgs_trust_new = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new trust radius (relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_trust_new'))
+
+ x_qe_t_md_bfgs_conv_thr_new = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new electronic convergence threshold (relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_conv_thr_new'))
+
+ x_qe_t_md_starting_charge_negative_old = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for old negative starting charge (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_starting_charge_negative_old'))
+
+ x_qe_t_md_starting_charge_negative_new = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new negative starting charge (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_starting_charge_negative_new'))
+
+ x_qe_t_md_starting_charge_negative_new_up = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new negative starting charge (MD, (vc-)relax), spin up
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_starting_charge_negative_new_up'))
+
+ x_qe_t_md_starting_charge_negative_new_down = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new negative starting charge (MD, (vc-)relax), spin down
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_starting_charge_negative_new_down'))
+
+ x_qe_t_md_bfgs_converged = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Temporary storage for 'converged' flag ((vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_converged'))
+
+ x_qe_t_md_bfgs_converged_criteria = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for converged criteria ((vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_converged_criteria'))
+
+ x_qe_t_md_bfgs_final_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for final energy ((vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_final_energy'))
+
+ x_qe_t_md_bfgs_final_enthalpy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for final enthalpy ((vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_bfgs_final_enthalpy'))
+
+ x_qe_t_md_new_volume = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for new cell volume ((vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_new_volume'))
+
+ x_qe_t_md_isolated_system_method_martyna_tuckerman_alpha = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary MD: Isolated system with Martyna-Tuckerman method, parameter alpha
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_isolated_system_method_martyna_tuckerman_alpha'))
+
+ x_qe_t_md_isolated_system_method_martyna_tuckerman_beta = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary MD: Isolated system with Martyna-Tuckerman method, parameter beta
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_isolated_system_method_martyna_tuckerman_beta'))
+
+ x_qe_t_md_core_charge_negative = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary MD: QE check: negative core charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_core_charge_negative'))
+
+ x_qe_t_md_core_charge_imaginary = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary MD: QE check: imaginary core charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_core_charge_imaginary'))
+
+ x_qe_t_relax_converged_steps = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary Relax: number of steps after which structure relaxation converged
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_relax_converged_steps'))
+
+ x_qe_t_relax_final_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary Relax: final energy in relaxation
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_relax_final_energy'))
+
+ x_qe_t_relax_threshold_energy = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary Relax: convergence threshold on energy in relaxation
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_relax_threshold_energy'))
+
+ x_qe_t_relax_threshold_force = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary Relax: convergence threshold on force components in relaxation
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_relax_threshold_force'))
+
+ x_qe_t_relax_threshold_pressure = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary Relax: convergence threshold on pressure in relaxation
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_relax_threshold_pressure'))
+
+ x_qe_t_md_k_info_ik = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary MD storage for k-point info, k-index
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_k_info_ik'))
+
+ x_qe_t_md_k_info_vec_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary MD storage for k-point info, x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_k_info_vec_x'))
+
+ x_qe_t_md_k_info_vec_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary MD storage for k-point info, y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_k_info_vec_y'))
+
+ x_qe_t_md_k_info_vec_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary MD storage for k-point info, z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_k_info_vec_z'))
+
+ x_qe_t_md_k_info_wk = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary MD storage for k-point info, weight
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_md_k_info_wk'))
+
+ x_qe_section_bands_diagonalization = SubSection(
+ sub_section=SectionProxy('x_qe_section_bands_diagonalization'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_qe_section_bands_diagonalization'))
+
+
+class section_run(public.section_run):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run'))
+
+ x_qe_program_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Name of program from Quantum Espresso suite
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_program_name'))
+
+ x_qe_input_filename = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Filename input was read from
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_input_filename'))
+
+ x_qe_t_warning = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Warnings from Quantum Espresso
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_warning'))
+
+ x_qe_warning = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Warnings from Quantum Espresso
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_warning'))
+
+ x_qe_profile_caller = Quantity(
+ type=str,
+ shape=['x_qe_number_of_profiling_entries'],
+ description='''
+ QE profiling: caller name
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_profile_caller'))
+
+ x_qe_profile_category = Quantity(
+ type=str,
+ shape=['x_qe_number_of_profiling_entries'],
+ description='''
+ QE profiling: category
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_profile_category'))
+
+ x_qe_profile_function = Quantity(
+ type=str,
+ shape=['x_qe_number_of_profiling_entries'],
+ description='''
+ QE profiling: function name
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_profile_function'))
+
+ x_qe_profile_cputime = Quantity(
+ type=np.dtype(np.float64),
+ shape=['x_qe_number_of_profiling_entries'],
+ description='''
+ QE profiling: cputime spent in function
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_profile_cputime'))
+
+ x_qe_profile_walltime = Quantity(
+ type=np.dtype(np.float64),
+ shape=['x_qe_number_of_profiling_entries'],
+ description='''
+ QE profiling: wallclock time spent in function
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_profile_walltime'))
+
+ x_qe_profile_ncalls = Quantity(
+ type=np.dtype(np.int32),
+ shape=['x_qe_number_of_profiling_entries'],
+ description='''
+ QE profiling: how often was function called
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_profile_ncalls'))
+
+ x_qe_t_profile_function = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: QE profiling: function name
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_profile_function'))
+
+ x_qe_t_profile_cputime = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: QE profiling: cputime spent in function
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_profile_cputime'))
+
+ x_qe_t_profile_walltime = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: QE profiling: wallclock time spent in function
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_profile_walltime'))
+
+ x_qe_t_profile_ncalls = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: QE profiling: how often was function called
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_profile_ncalls'))
+
+ x_qe_t_profile_caller = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: QE profiling: who was the caller
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_profile_caller'))
+
+ x_qe_t_profile_caller_list = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: QE profiling: who was the caller (list for each function)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_profile_caller_list'))
+
+ x_qe_t_profile_category = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: QE profiling: category
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_profile_category'))
+
+ x_qe_t_profile_category_list = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: QE profiling: category (list for each function)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_profile_category_list'))
+
+ x_qe_input_positions_cell_dirname = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Directory where initial atom_positions and simulation_cell were read from
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_input_positions_cell_dirname'))
+
+ x_qe_input_potential_recalculated_file = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ File that was used to recalculate initial potential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_input_potential_recalculated_file'))
+
+ x_qe_section_parallel = SubSection(
+ sub_section=SectionProxy('x_qe_section_parallel'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_qe_section_parallel'))
+
+ x_qe_section_compile_options = SubSection(
+ sub_section=SectionProxy('x_qe_section_compile_options'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_qe_section_compile_options'))
+
+
+class section_method(public.section_method):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method'))
+
+ x_qe_t_species_dispersion_correction_label = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: DFT-D species label
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_species_dispersion_correction_label'))
+
+ x_qe_t_species_dispersion_correction_vdw_radius = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: DFT-D species vdW radius
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_species_dispersion_correction_vdw_radius'))
+
+ x_qe_t_species_dispersion_correction_C6 = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: DFT-D species C6 coefficient
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_species_dispersion_correction_C6'))
+
+ x_qe_dispersion_correction = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Calculation includes semi-empirical DFT-D dispersion correction
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_dispersion_correction'))
+
+ x_qe_gamma_algorithms = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Usage of gamma-only optimized algorithms
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_gamma_algorithms'))
+
+ x_qe_exx_grid_same_as_k_grid = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Exact-exchange k+q grid is the same as k grid (flag)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_exx_grid_same_as_k_grid'))
+
+ x_qe_diagonalization_algorithm = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Algorithm used in subspace diagonalization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_diagonalization_algorithm'))
+
+ x_qe_sticks_sum_dense = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_sticks_sum_dense'))
+
+ x_qe_sticks_sum_smooth = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_sticks_sum_smooth'))
+
+ x_qe_sticks_sum_PW = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_sticks_sum_PW'))
+
+ x_qe_sticks_sum_G_dense = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_sticks_sum_G_dense'))
+
+ x_qe_sticks_sum_G_smooth = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_sticks_sum_G_smooth'))
+
+ x_qe_sticks_sum_G_PW = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_sticks_sum_G_PW'))
+
+ x_qe_sticks_tot_dense = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_sticks_tot_dense'))
+
+ x_qe_sticks_tot_smooth = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_sticks_tot_smooth'))
+
+ x_qe_sticks_tot_PW = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_sticks_tot_PW'))
+
+ x_qe_sticks_old = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_sticks_old'))
+
+ x_qe_t_species_integration_radius = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: radius used to integrate charge/magnetization over (per species)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_species_integration_radius'))
+
+ x_qe_t_species_integration_radius_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: radius used to integrate charge/magnetization over (per species),
+ species index
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_species_integration_radius_idx'))
+
+ x_qe_fock_operator_cutoff = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Cutoff for defining the direct-space grid used to compute Fock exchange in EXX
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_fock_operator_cutoff'))
+
+ x_qe_t_xc_functional_shortname_enforced = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Short name of User-enforced XC functional; overrides the setting implied by the
+ pseudopotentials
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_xc_functional_shortname_enforced'))
+
+ x_qe_potential_convergence_threshold = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Convergence threshold for potentials
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_potential_convergence_threshold'))
+
+ x_qe_potential_mixing_beta = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Mixing scheme: parameter beta
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_potential_mixing_beta'))
+
+ x_qe_potential_mixing_iterations = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Mixing scheme: number of previous iterations
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_potential_mixing_iterations'))
+
+ x_qe_potential_mixing_scheme = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Mixing scheme: type of mixing
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_potential_mixing_scheme'))
+
+ x_qe_xc_functional_user_enforced = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ True if the user enforced setting the XC functional; overrides the setting implied
+ by the pseudopotentials
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_functional_user_enforced'))
+
+ x_qe_xc_functional_shortname = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Short name of XC functional used in calculation
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_functional_shortname'))
+
+ x_qe_xc_functional_num = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ QE Index number representation of XC functional
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_functional_num'))
+
+ x_qe_xc_iexch_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Name of XC functional (density exchange component) in Quantum Espresso context
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_iexch_name'))
+
+ x_qe_xc_icorr_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Name of XC functional (density correlation component) in Quantum Espresso context
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_icorr_name'))
+
+ x_qe_xc_igcx_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Name of XC functional (gradient exchange component) in Quantum Espresso context
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_igcx_name'))
+
+ x_qe_xc_igcc_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Name of XC functional (gradient correlation component) in Quantum Espresso context
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_igcc_name'))
+
+ x_qe_xc_imeta_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Name of XC functional (meta-gga component) in Quantum Espresso context
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_imeta_name'))
+
+ x_qe_xc_inlc_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Name of XC functional (Van-der-Waals non-local component) in Quantum Espresso
+ context
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_inlc_name'))
+
+ x_qe_xc_iexch_comment = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Quantum Espresso comment about XC functional (density exchange component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_iexch_comment'))
+
+ x_qe_xc_icorr_comment = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Quantum Espresso comment about XC functional (density correlation component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_icorr_comment'))
+
+ x_qe_xc_igcx_comment = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Quantum Espresso comment about XC functional (gradient exchange component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_igcx_comment'))
+
+ x_qe_xc_igcc_comment = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Quantum Espresso comment about XC functional (gradient correlation component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_igcc_comment'))
+
+ x_qe_xc_imeta_comment = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Quantum Espresso comment about XC functional (meta-gga component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_imeta_comment'))
+
+ x_qe_xc_inlc_comment = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Quantum Espresso comment about XC functional (Van-der-Waals non-local component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_inlc_comment'))
+
+ x_qe_xc_iexch = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Quantum Espresso internal code-specific index of XC functional (density exchange
+ component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_iexch'))
+
+ x_qe_xc_icorr = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Quantum Espresso internal code-specific index of XC functional (density
+ correlation component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_icorr'))
+
+ x_qe_xc_igcx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Quantum Espresso internal code-specific index of XC functional (gradient exchange
+ component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_igcx'))
+
+ x_qe_xc_igcc = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Quantum Espresso internal code-specific index of XC functional (gradient
+ correlation component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_igcc'))
+
+ x_qe_xc_imeta = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Quantum Espresso internal code-specific index of XC functional (meta-gga
+ component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_imeta'))
+
+ x_qe_xc_inlc = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Quantum Espresso internal code-specific index of XC functional (Van-der-Waals non-
+ local component)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_inlc'))
+
+ x_qe_t_exact_exchange_fraction = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: store fraction of exact-exchange before defining section_xc_functionals
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_exact_exchange_fraction'))
+
+ x_qe_exact_exchange_fraction = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Fraction of exact-exchange in EXX-refinement
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_exact_exchange_fraction'))
+
+ x_qe_md_max_steps = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Maximum number of ionic+electronic steps in dynamics (MD/relax) calculation
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_md_max_steps'))
+
+ x_qe_berry_efield_direction = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Finite E-field: direction
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_berry_efield_direction'))
+
+ x_qe_berry_efield_intensity = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Berry phase with E-field: intensity
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_berry_efield_intensity'))
+
+ x_qe_berry_efield_strings_nk = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Berry phase with E-field: number of k-points in string
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_berry_efield_strings_nk'))
+
+ x_qe_berry_efield_niter = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Berry phase with E-field: number of iterative cycles
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_berry_efield_niter'))
+
+ x_qe_berry_efield = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Berry phase with E-field: flag if berry-efield-calc was done
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_berry_efield'))
+
+ x_qe_t_spin_orbit_magn = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: spin-orbit msg: magnetic mode (non-)collinear / (non-)magnetic
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_spin_orbit_magn'))
+
+ x_qe_t_spin_orbit_mode = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: spin-orbit msg: with/without spin-orbit
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_spin_orbit_mode'))
+
+ x_qe_spin_orbit = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Spin-orbit coupling flag: with/without spin-orbit
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_spin_orbit'))
+
+ x_qe_spin_noncollinear = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Noncollinear spin mode
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_spin_noncollinear'))
+
+ x_qe_t_pp_renormalized_filename = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: renormalized WFCs in pseudopotential: filename
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_renormalized_filename'))
+
+ x_qe_t_pp_renormalized_wfc = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: renormalized WFCs in pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_pp_renormalized_wfc'))
+
+ x_qe_t_allocated_array_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: allocated arrays, name
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_allocated_array_name'))
+
+ x_qe_t_allocated_array_size = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: allocated arrays, size
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_allocated_array_size'))
+
+ x_qe_t_allocated_array_dimensions = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: allocated arrays, dimensions
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_allocated_array_dimensions'))
+
+ x_qe_allocated_array_name = Quantity(
+ type=str,
+ shape=['x_qe_allocated_arrays'],
+ description='''
+ Allocated arrays, name
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_allocated_array_name'))
+
+ x_qe_allocated_array_size = Quantity(
+ type=np.dtype(np.float64),
+ shape=['x_qe_allocated_arrays'],
+ description='''
+ Allocated arrays, size
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_allocated_array_size'))
+
+ x_qe_allocated_array_dimensions = Quantity(
+ type=str,
+ shape=['x_qe_allocated_arrays'],
+ description='''
+ Allocated arrays, dimensions
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_allocated_array_dimensions'))
+
+ x_qe_t_temporary_array_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: temporary arrays, name
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_temporary_array_name'))
+
+ x_qe_t_temporary_array_size = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: temporary arrays, size
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_temporary_array_size'))
+
+ x_qe_t_temporary_array_dimensions = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: temporary arrays, dimensions
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_temporary_array_dimensions'))
+
+ x_qe_temporary_array_name = Quantity(
+ type=str,
+ shape=['x_qe_temporary_arrays'],
+ description='''
+ Temporary arrays, name
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_temporary_array_name'))
+
+ x_qe_temporary_array_size = Quantity(
+ type=np.dtype(np.float64),
+ shape=['x_qe_temporary_arrays'],
+ description='''
+ Temporary arrays, size
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_temporary_array_size'))
+
+ x_qe_temporary_array_dimensions = Quantity(
+ type=str,
+ shape=['x_qe_temporary_arrays'],
+ description='''
+ Temporary arrays, dimensions
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_temporary_array_dimensions'))
+
+ x_qe_core_charge_negative = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ QE check: negative core charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_core_charge_negative'))
+
+ x_qe_core_charge_imaginary = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ QE check: imaginary core charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_core_charge_imaginary'))
+
+ x_qe_core_charge_realspace = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ QE flag: core charge treated in real space
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_core_charge_realspace'))
+
+ x_qe_starting_density_file = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Starting density from file
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_starting_density_file'))
+
+ x_qe_starting_potential = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Starting potential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_starting_potential'))
+
+ x_qe_starting_charge_negative = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Starting charge (warning about negative starting charge)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_starting_charge_negative'))
+
+ x_qe_starting_charge_negative_up = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Starting charge up (warning about negative starting charge)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_starting_charge_negative_up'))
+
+ x_qe_starting_charge_negative_down = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Starting charge down (warning about negative starting charge)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_starting_charge_negative_down'))
+
+ x_qe_starting_charge = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Starting charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_starting_charge'))
+
+ x_qe_starting_charge_renormalized = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Starting charge, renormalized
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_starting_charge_renormalized'))
+
+ x_qe_starting_wfc = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Starting Wave functions
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_starting_wfc'))
+
+ x_qe_time_setup_cpu1_end = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ CPU time, setup up until first iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_time_setup_cpu1_end'))
+
+ x_qe_per_process_mem = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Per-process dynamical memory
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_per_process_mem'))
+
+ x_qe_isolated_system_method = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Method used if system is assumed to be isolated
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_isolated_system_method'))
+
+ x_qe_isolated_system_method_martyna_tuckerman_alpha = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Isolated system with Martyna-Tuckerman method, parameter alpha
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_isolated_system_method_martyna_tuckerman_alpha'))
+
+ x_qe_isolated_system_method_martyna_tuckerman_beta = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Isolated system with Martyna-Tuckerman method, parameter beta
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_isolated_system_method_martyna_tuckerman_beta'))
+
+ x_qe_input_occupations = Quantity(
+ type=np.dtype(np.float64),
+ shape=['number_of_spin_channels', 'number_of_k_points', 'number_of_eigen_values'],
+ description='''
+ User-specified band occupations
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_input_occupations'))
+
+ x_qe_extrapolation_charge = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Charge extrapolation scheme (MD, (vc-)relax)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_extrapolation_charge'))
+
+ x_qe_t_section_pp_report = SubSection(
+ sub_section=SectionProxy('x_qe_t_section_pp_report'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_qe_t_section_pp_report'))
+
+ x_qe_t_section_pp_warning = SubSection(
+ sub_section=SectionProxy('x_qe_t_section_pp_warning'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_qe_t_section_pp_warning'))
+
+ x_qe_t_section_pseudopotential = SubSection(
+ sub_section=SectionProxy('x_qe_t_section_pseudopotential'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_qe_t_section_pseudopotential'))
+
+ x_qe_t_section_input_occupations = SubSection(
+ sub_section=SectionProxy('x_qe_t_section_input_occupations'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_qe_t_section_input_occupations'))
+
+
+class section_method_atom_kind(public.section_method_atom_kind):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method_atom_kind'))
+
+ x_qe_dispersion_correction_vdw_radius = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ DFT-D species vdW radius
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_dispersion_correction_vdw_radius'))
+
+ x_qe_dispersion_correction_C6 = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ DFT-D species C6 coefficient
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_dispersion_correction_C6'))
+
+ x_qe_species_integration_radius = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Radius used to integrate charge/magnetization over (per species)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_species_integration_radius'))
+
+ x_qe_pp_renormalized_wfc = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: renormalized WFCs in pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_renormalized_wfc'))
+
+ x_qe_pp_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Index of Pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_idx'))
+
+ x_qe_pp_label = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Label of Pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_label'))
+
+ x_qe_pp_filename = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Filename of pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_filename'))
+
+ x_qe_pp_type = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Type of pseudopotential, e.g. 'Norm-conserving' or 'Ultrasoft'
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_type'))
+
+ x_qe_pp_md5sum = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ MD5 checksum of pseudopotential file
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_md5sum'))
+
+ x_qe_pp_comment = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Comment about pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_comment'))
+
+ x_qe_pp_integral_ndirections = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of integration directions (PAW)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_integral_ndirections'))
+
+ x_qe_pp_integral_lmax_exact = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Maximum l for which integration is exact (PAW)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_integral_lmax_exact'))
+
+ x_qe_pp_augmentation_shape = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Shape of augmentation charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_augmentation_shape'))
+
+ x_qe_pp_report_version = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Pseudopotential report: version of PP
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_report_version'))
+
+ x_qe_pp_report_contents = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Pseudopotential report: contents of PP report
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_report_contents'))
+
+ x_qe_pp_valence = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Number of Valence electrons in pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_valence'))
+
+ x_qe_pp_weight = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ -
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_weight'))
+
+ x_qe_pp_ncoefficients = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of coefficients in pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_ncoefficients'))
+
+ x_qe_rinner = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Inner Radii of pseudopotential
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_rinner'))
+
+ x_qe_kind_mass = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Atomic mass of species
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_kind_mass'))
+
+ x_qe_pp_ndmx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Radial grid of Pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_ndmx'))
+
+ x_qe_pp_nbeta = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of beta functions in pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_nbeta'))
+
+ x_qe_pp_l_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Beta function l index in pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_l_idx'))
+
+ x_qe_pp_l = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Beta function l in pseudopotential on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_pp_l'))
+
+
+class section_system(public.section_system):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_system'))
+
+ x_qe_ibrav = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Bravais lattice index, constant during a run
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_ibrav'))
+
+ x_qe_alat = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Lattice Parameter 'a', constant during a run and used as unit in other quantities
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_alat'))
+
+ x_qe_cell_volume = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Volume of unit cell
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_cell_volume'))
+
+ x_qe_number_of_species = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of Atom species, a.k.a. unique Atom labels; a label may include symmetry-
+ breaking suffices, e.g. 'Fe1' and 'Fe2', as some quantities can only prescribed
+ per species and not per site
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_number_of_species'))
+
+ x_qe_t_number_of_electrons = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: Number of electrons in system
+ ''',
+ categories=[public.configuration_core],
+ a_legacy=LegacyDefinition(name='x_qe_t_number_of_electrons'))
+
+ x_qe_t_number_of_electrons_up = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: Number of electrons in system (spin up)
+ ''',
+ categories=[public.configuration_core],
+ a_legacy=LegacyDefinition(name='x_qe_t_number_of_electrons_up'))
+
+ x_qe_t_number_of_electrons_down = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: Number of electrons in system (spin down)
+ ''',
+ categories=[public.configuration_core],
+ a_legacy=LegacyDefinition(name='x_qe_t_number_of_electrons_down'))
+
+ x_qe_number_of_states = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of Kohn-Sham states/bands
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_number_of_states'))
+
+ x_qe_md_cell_mass = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Mass of cell in MD/relax calculation
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_md_cell_mass'))
+
+ x_qe_t_celldm = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for QE cell dimensions
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_celldm'))
+
+ x_qe_celldm = Quantity(
+ type=np.dtype(np.float64),
+ shape=[6],
+ description='''
+ QE cell dimensions
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_celldm'))
+
+ x_qe_t_vec_supercell_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for supercell translation vector in fractional coordinates,
+ x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_vec_supercell_x'))
+
+ x_qe_t_vec_supercell_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for supercell translation vector in fractional coordinates,
+ y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_vec_supercell_y'))
+
+ x_qe_t_vec_supercell_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for supercell translation vector in fractional coordinates,
+ z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_vec_supercell_z'))
+
+ x_qe_vec_supercell = Quantity(
+ type=np.dtype(np.float64),
+ shape=['x_qe_number_of_supercell_translations', 3],
+ description='''
+ Supercell translation vector(s) in fractional coordinates
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_vec_supercell'))
+
+ x_qe_supercell = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Supercell flag
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_supercell'))
+
+ x_qe_t_vec_a_units = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary storage for direct lattice vectors, units
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_vec_a_units'))
+
+ x_qe_t_vec_a_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for direct lattice vectors, x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_vec_a_x'))
+
+ x_qe_t_vec_a_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for direct lattice vectors, y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_vec_a_y'))
+
+ x_qe_t_vec_a_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for direct lattice vectors, z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_vec_a_z'))
+
+ x_qe_t_vec_b_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for reciprocal lattice vectors, x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_vec_b_x'))
+
+ x_qe_t_vec_b_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for reciprocal lattice vectors, y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_vec_b_y'))
+
+ x_qe_t_vec_b_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for reciprocal lattice vectors, z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_vec_b_z'))
+
+ x_qe_reciprocal_cell = Quantity(
+ type=np.dtype(np.float64),
+ shape=[3, 3],
+ unit='1 / meter',
+ description='''
+ Reciprocal Lattice vectors (in Cartesian coordinates). The first index runs over
+ the $x,y,z$ Cartesian coordinates, and the second index runs over the 3 lattice
+ vectors.
+ ''',
+ categories=[public.configuration_core],
+ a_legacy=LegacyDefinition(name='x_qe_reciprocal_cell'))
+
+ x_qe_t_starting_magnetization_species = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Starting magnetic configuration: Species name
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_starting_magnetization_species'))
+
+ x_qe_t_starting_magnetization_value = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: Starting magnetic configuration: Species magnetization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_starting_magnetization_value'))
+
+ x_qe_atom_starting_magnetization = Quantity(
+ type=np.dtype(np.float64),
+ shape=['number_of_atoms'],
+ description='''
+ Starting magnetic configuration: Atom magnetization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_atom_starting_magnetization'))
+
+ x_qe_nsymm = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of detected symmetry operations
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_nsymm'))
+
+ x_qe_nsymm_with_fractional_translation = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of detected symmetry operations including fractional translations
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_nsymm_with_fractional_translation'))
+
+ x_qe_nsymm_ignored = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Number of ignored symmetry operations, due to uncommensurable fractional
+ translations
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_nsymm_ignored'))
+
+ x_qe_t_symm_inversion = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Inversion symmetry
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_symm_inversion'))
+
+ x_qe_symm_inversion = Quantity(
+ type=bool,
+ shape=[],
+ description='''
+ Inversion symmetry
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_symm_inversion'))
+
+ x_qe_atom_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=['number_of_atoms'],
+ description='''
+ Index of atom on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_atom_idx'))
+
+ x_qe_t_atpos_units = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Units for atom position
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_atpos_units'))
+
+ x_qe_t_atom_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Index of atom on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_atom_idx'))
+
+ x_qe_t_atom_labels = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Temporary: Label of atom on Espresso side
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_atom_labels'))
+
+ x_qe_t_atpos_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for atom position, x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_atpos_x'))
+
+ x_qe_t_atpos_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for atom position, y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_atpos_y'))
+
+ x_qe_t_atpos_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for atom position, z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_atpos_z'))
+
+ x_qe_nk = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ K-point info, number of k-points
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_nk'))
+
+ x_qe_smearing_ngauss = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ K-point info, QE number represenation of smearing technique
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_smearing_ngauss'))
+
+ x_qe_smearing_kind = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ K-point info, QE string represenation of smearing technique
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_smearing_kind'))
+
+ x_qe_t_k_info_ik = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary storage for k-point info, k-index
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_k_info_ik'))
+
+ x_qe_t_k_info_vec_x = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for k-point info, x-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_k_info_vec_x'))
+
+ x_qe_t_k_info_vec_y = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for k-point info, y-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_k_info_vec_y'))
+
+ x_qe_t_k_info_vec_z = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for k-point info, z-component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_k_info_vec_z'))
+
+ x_qe_t_k_info_wk = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary storage for k-point info, weight
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_k_info_wk'))
+
+ x_qe_k_info_ik = Quantity(
+ type=np.dtype(np.int32),
+ shape=['x_qe_nk'],
+ description='''
+ K-point info, k-index
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_k_info_ik'))
+
+ x_qe_k_info_vec = Quantity(
+ type=np.dtype(np.float64),
+ shape=['x_qe_nk', 3],
+ description='''
+ K-point info, cartesian coordinate
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_k_info_vec'))
+
+ x_qe_k_info_wk = Quantity(
+ type=np.dtype(np.float64),
+ shape=['x_qe_nk'],
+ description='''
+ K-point info, weight
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_k_info_wk'))
+
+ x_qe_dense_g_cutoff = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Dense-grid info, G cutoff
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_dense_g_cutoff'))
+
+ x_qe_dense_g_vectors = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Dense-grid info, number of G vectors
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_dense_g_vectors'))
+
+ x_qe_t_dense_FFT_grid_x = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Dense-grid info, FFT grid x
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_dense_FFT_grid_x'))
+
+ x_qe_t_dense_FFT_grid_y = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Dense-grid info, FFT grid y
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_dense_FFT_grid_y'))
+
+ x_qe_t_dense_FFT_grid_z = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Dense-grid info, FFT grid z
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_dense_FFT_grid_z'))
+
+ x_qe_dense_FFT_grid = Quantity(
+ type=np.dtype(np.int32),
+ shape=[3],
+ description='''
+ Dense-grid info, FFT grid
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_dense_FFT_grid'))
+
+ x_qe_smooth_g_cutoff = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Smooth-grid info, G cutoff
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_smooth_g_cutoff'))
+
+ x_qe_smooth_g_vectors = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Smooth-grid info, number of G vectors
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_smooth_g_vectors'))
+
+ x_qe_t_smooth_FFT_grid_x = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Smooth-grid info, FFT grid x
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_smooth_FFT_grid_x'))
+
+ x_qe_t_smooth_FFT_grid_y = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Smooth-grid info, FFT grid y
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_smooth_FFT_grid_y'))
+
+ x_qe_t_smooth_FFT_grid_z = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: Smooth-grid info, FFT grid z
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_smooth_FFT_grid_z'))
+
+ x_qe_smooth_FFT_grid = Quantity(
+ type=np.dtype(np.int32),
+ shape=[3],
+ description='''
+ Smooth-grid info, FFT grid
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_smooth_FFT_grid'))
+
+
+class section_XC_functionals(public.section_XC_functionals):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_XC_functionals'))
+
+ x_qe_xc_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Name of XC functional component in Quantum Espresso context
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_name'))
+
+ x_qe_xc_comment = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Quantum Espresso comment about meaning of XC functional component
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_comment'))
+
+ x_qe_xc_index_name = Quantity(
+ type=str,
+ shape=[],
+ description='''
+ Name of Index within Quantum Espresso where XC functional component was set from
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_index_name'))
+
+ x_qe_xc_index = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Index value within Quantum Espresso where XC functional component was set from
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_xc_index'))
+
+
+class section_scf_iteration(public.section_scf_iteration):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_scf_iteration'))
+
+ x_qe_t_iter_mpersite_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Temporary: iteration per-site magnetization data, atom index
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_iter_mpersite_idx'))
+
+ x_qe_t_iter_mpersite_charge = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: iteration per-site magnetization data, atom charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_iter_mpersite_charge'))
+
+ x_qe_t_iter_mpersite_magn = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: iteration per-site magnetization data, atom magnetization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_iter_mpersite_magn'))
+
+ x_qe_t_iter_mpersite_constr = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Temporary: iteration per-site magnetization data, constraints
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_t_iter_mpersite_constr'))
+
+ x_qe_iter_mpersite_idx = Quantity(
+ type=np.dtype(np.int32),
+ shape=['number_of_atoms'],
+ description='''
+ iteration per-site magnetization data, atom index
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iter_mpersite_idx'))
+
+ x_qe_iter_mpersite_charge = Quantity(
+ type=np.dtype(np.float64),
+ shape=['number_of_atoms'],
+ description='''
+ iteration per-site magnetization data, atom charge
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iter_mpersite_charge'))
+
+ x_qe_iter_mpersite_magn = Quantity(
+ type=np.dtype(np.float64),
+ shape=['number_of_atoms'],
+ description='''
+ iteration per-site magnetization data, atom magnetization
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iter_mpersite_magn'))
+
+ x_qe_iter_mpersite_constr = Quantity(
+ type=np.dtype(np.float64),
+ shape=['number_of_atoms'],
+ description='''
+ iteration per-site magnetization data, constraints
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iter_mpersite_constr'))
+
+ x_qe_iteration_efield_eeigx_re = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ E-field: expectation value of exp(iGx), real part, in iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iteration_efield_eeigx_re'))
+
+ x_qe_iteration_efield_eeigx_im = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ E-field: expectation value of exp(iGx), imaginary part, in iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iteration_efield_eeigx_im'))
+
+ x_qe_iteration_efield_dipole_electronic = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ E-field: Electronic dipole, in iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iteration_efield_dipole_electronic'))
+
+ x_qe_iteration_efield_dipole_ionic = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ E-field: Ionic dipole, in iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iteration_efield_dipole_ionic'))
+
+ x_qe_iteration_number = Quantity(
+ type=np.dtype(np.int32),
+ shape=[],
+ description='''
+ Iteration number
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iteration_number'))
+
+ x_qe_iteration_ecutwfc = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ PW cutoff used during iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iteration_ecutwfc'))
+
+ x_qe_iteration_beta = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Mixing parameter Beta during iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iteration_beta'))
+
+ x_qe_iteration_charge_negative_up = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Charge in iteration (up)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iteration_charge_negative_up'))
+
+ x_qe_iteration_charge_negative_down = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Charge in iteration (down)
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_iteration_charge_negative_down'))
+
+ x_qe_energy_total_harris_foulkes_estimate_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Harris-Foulkes estimate of total energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_energy_total_harris_foulkes_estimate_iteration'))
+
+ x_qe_energy_total_accuracy_estimate_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Accuracy estimate of total energy
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_energy_total_accuracy_estimate_iteration'))
+
+ x_qe_magnetization_total_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Total per-cell magnetization in iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_magnetization_total_iteration'))
+
+ x_qe_magnetization_absolute_iteration = Quantity(
+ type=np.dtype(np.float64),
+ shape=[],
+ description='''
+ Absolute per-cell magnetization in iteration
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_magnetization_absolute_iteration'))
+
+ x_qe_section_scf_diagonalization = SubSection(
+ sub_section=SectionProxy('x_qe_section_scf_diagonalization'),
+ repeats=True,
+ a_legacy=LegacyDefinition(name='x_qe_section_scf_diagonalization'))
+
+
+class section_eigenvalues(public.section_eigenvalues):
+
+ m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_eigenvalues'))
+
+ x_qe_eigenvalues_number_of_planewaves = Quantity(
+ type=np.dtype(np.int32),
+ shape=['number_of_eigenvalues_kpoints'],
+ description='''
+ Number of plane waves for each k-point
+ ''',
+ a_legacy=LegacyDefinition(name='x_qe_eigenvalues_number_of_planewaves'))
+
+
+m_package.__init_metainfo__()
--
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