class x_wien2k_section_XC(MSection):
'''
exchange-correlation potential, in in0
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(name='x_wien2k_section_XC'))
x_wien2k_indxc = Quantity(type=str,
shape=[],
description='''
exchange-correlation potential, in in0
''',
a_legacy=LegacyDefinition(name='x_wien2k_indxc'))
class x_fleur_header(MSection):
'''
header (labels) of fleur.
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(name='x_fleur_header'))
x_fleur_version = Quantity(
type=str,
shape=[],
description='''
Version of Fleur
''',
a_legacy=LegacyDefinition(name='x_fleur_version'))
class x_qbox_section_xml_file(MSection):
'''
-
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(name='x_qbox_section_xml_file'))
x_qbox_loading_xml_file = Quantity(
type=str,
shape=[],
description='''
The xml file used in this calculation
''',
a_legacy=LegacyDefinition(name='x_qbox_loading_xml_file'))
class x_elk_section_spin(MSection):
'''
section for exciting spin treatment
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(name='x_elk_section_spin'))
x_elk_spin_treatment = Quantity(
type=str,
shape=[],
description='''
Spin treatment
''',
a_legacy=LegacyDefinition(name='x_elk_spin_treatment'))
class x_elk_section_xc(MSection):
'''
index for elk functional
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(name='x_elk_section_xc'))
x_elk_xc_functional = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
index for elk functional
''',
a_legacy=LegacyDefinition(name='x_elk_xc_functional'))
class x_cpmd_section_run_type_information(MSection):
'''
Contains information about the run type.
'''
m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_run_type_information'))
x_cpmd_time_step_ions = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
The time step for ions.
''',
a_legacy=LegacyDefinition(name='x_cpmd_time_step_ions'))
x_cpmd_time_step_electrons = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
The time step for electrons.
''',
a_legacy=LegacyDefinition(name='x_cpmd_time_step_electrons'))
x_cpmd_geo_opt_method = Quantity(
type=str,
shape=[],
description='''
The geometry optimization method.
''',
a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_method'))
x_cpmd_max_steps = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
The maximum number of steps requested. In MD, this is the number of MD steps, in
single point calculations this is the number of scf cycles, in geometry
optimization this is the number of optimization steps.
''',
a_legacy=LegacyDefinition(name='x_cpmd_max_steps'))
x_cpmd_ion_temperature_control = Quantity(
type=str,
shape=[],
description='''
The temperature control method for ion dynamics.
''',
a_legacy=LegacyDefinition(name='x_cpmd_ion_temperature_control'))
class section_run(public.section_run):
m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run'))
x_cpmd_section_start_information = SubSection(
sub_section=SectionProxy('x_cpmd_section_start_information'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_start_information'))
x_cpmd_section_run_type_information = SubSection(
sub_section=SectionProxy('x_cpmd_section_run_type_information'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_run_type_information'))
x_cpmd_section_system_information = SubSection(
sub_section=SectionProxy('x_cpmd_section_system_information'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_system_information'))
x_cpmd_section_supercell = SubSection(
sub_section=SectionProxy('x_cpmd_section_supercell'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_supercell'))
x_cpmd_section_wave_function_initialization = SubSection(
sub_section=SectionProxy('x_cpmd_section_wave_function_initialization'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_wave_function_initialization'))
x_cpmd_section_md_initialization = SubSection(
sub_section=SectionProxy('x_cpmd_section_md_initialization'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_md_initialization'))
x_cpmd_section_md_averaged_quantities = SubSection(
sub_section=SectionProxy('x_cpmd_section_md_averaged_quantities'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_md_averaged_quantities'))
x_cpmd_section_timing = SubSection(
sub_section=SectionProxy('x_cpmd_section_timing'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_timing'))
x_cpmd_section_end_information = SubSection(
sub_section=SectionProxy('x_cpmd_section_end_information'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_end_information'))
class x_gamess_section_elstruc_method(MSection):
'''
Section containing electronic structure method.
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_gamess_section_elstruc_method'))
x_gamess_electronic_structure_method = Quantity(
type=str,
shape=[],
description='''
Name of electronic structure method.
''',
a_legacy=LegacyDefinition(name='x_gamess_electronic_structure_method'))
class x_nwchem_section_geo_opt_step(MSection):
'''
Section for a geometry optimization step.
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_nwchem_section_geo_opt_step'))
x_nwchem_geo_opt_step_energy = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
The energy for a geometry optimization step.
''',
a_legacy=LegacyDefinition(name='x_nwchem_geo_opt_step_energy'))
class dmol3_section_mulliken_population(MSection):
'''
Mulliken Population Analysis Section
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='dmol3_section_mulliken_population'))
dmol3_mulliken_population = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Mulliken Population Analysis
''',
a_legacy=LegacyDefinition(name='dmol3_mulliken_population'))
class x_qbox_section_functionals(MSection):
'''
-
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_qbox_section_functionals'))
x_qbox_functional_name = Quantity(
type=str,
shape=[],
description='''
xc function
''',
a_legacy=LegacyDefinition(name='x_qbox_functional_name'))
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_octopus_info_energy_ion_ion = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='joule',
description='''
ion-ion interaction energy
''',
a_legacy=LegacyDefinition(name='x_octopus_info_energy_ion_ion'))
class x_gulp_section_main_keyword(MSection):
'''
Section for GULP calculation mode input variable
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_gulp_section_main_keyword'))
x_gulp_main_keyword = Quantity(
type=str,
shape=[],
description='''
GULP calculation mode input variable
''',
a_legacy=LegacyDefinition(name='x_gulp_main_keyword'))
class x_fhi_vibes_section_vibes(MSection):
'''
Vibes specifications
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_fhi_vibes_section_vibes'))
x_fhi_vibes_version = Quantity(
type=str,
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_fhi_vibes_version'))
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_fplo_t_energy_reference_fermi_iteration = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='joule',
description='''
Temporary storage for FPLO Fermi energy in iteration
''',
categories=[public.energy_type_reference, public.energy_value],
a_legacy=LegacyDefinition(
name='x_fplo_t_energy_reference_fermi_iteration'))
class x_gamess_section_scf_hf_method(MSection):
'''
Section containing type of SCF method employed (RHF,UHF,ROHF or GVB).
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_gamess_section_scf_hf_method'))
x_gamess_scf_hf_method = Quantity(
type=str,
shape=[],
description='''
Type of SCF method employed.
''',
a_legacy=LegacyDefinition(name='x_gamess_scf_hf_method'))
class x_fhi_vibes_section_phonopy(MSection):
'''
Phonony parameters
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_fhi_vibes_section_phonony'))
x_fhi_vibes_phonopy_version = Quantity(
type=str,
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_fhi_vibes_phonopy_version'))
x_fhi_vibes_phonopy_supercell_matrix = Quantity(
type=np.dtype(np.int32),
shape=[3, 3],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_fhi_vibes_phonopy_supercell_matrix'))
x_fhi_vibes_phonopy_symprec = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_fhi_vibes_phonopy_symprec'))
x_fhi_vibes_phonopy_displacement_dataset = Quantity(
type=JSON,
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(
name='x_fhi_vibes_phonopy_displacement_dataset'))
x_fhi_vibes_section_phonopy_primitive = SubSection(
sub_section=SectionProxy('x_fhi_vibes_section_atoms'),
repeats=True,
a_legacy=LegacyDefinition(
name='x_fhi_vibes_section_phonopy_primitive'))
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_dftbp_atom_forces_X = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_dftbp_atom_forces_X'))
x_dftbp_atom_forces_Y = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_dftbp_atom_forces_Y'))
x_dftbp_atom_forces_Z = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_dftbp_atom_forces_Z'))
x_dftbp_force_max = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_dftbp_force_max'))
x_dftbp_force_max_mov = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_dftbp_force_max_mov'))
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'))
dmol3_section_hirshfeld_population = SubSection(
sub_section=SectionProxy('dmol3_section_hirshfeld_population'),
repeats=True,
a_legacy=LegacyDefinition(name='dmol3_section_hirshfeld_population'))
dmol3_section_mulliken_population = SubSection(
sub_section=SectionProxy('dmol3_section_mulliken_population'),
repeats=True,
a_legacy=LegacyDefinition(name='dmol3_section_mulliken_population'))
class x_qbox_section_MLWF(MSection):
'''
-
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(name='x_qbox_section_MLWF'))
x_qbox_geometry_MLWF_atom_positions_x = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='meter',
description='''
x component of atomic position in maximally localized Wannier functions(MLWF)
''',
a_legacy=LegacyDefinition(
name='x_qbox_geometry_MLWF_atom_positions_x'))
x_qbox_geometry_MLWF_atom_positions_y = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='meter',
description='''
y component of atomic position in maximally localized Wannier functions(MLWF)
''',
a_legacy=LegacyDefinition(
name='x_qbox_geometry_MLWF_atom_positions_y'))
x_qbox_geometry_MLWF_atom_positions_z = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='meter',
description='''
z component of atomic position in maximally localized Wannier functions(MLWF)
''',
a_legacy=LegacyDefinition(
name='x_qbox_geometry_MLWF_atom_positions_z'))
x_qbox_geometry_MLWF_atom_spread = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='meter',
description='''
spread of atomic position in maximally localized Wannier functions(MLWF)
''',
a_legacy=LegacyDefinition(name='x_qbox_geometry_MLWF_atom_spread'))
class x_gamess_section_geometry_optimization_info(MSection):
'''
Specifies whether a geometry optimization is converged.
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(
name='x_gamess_section_geometry_optimization_info'))
x_gamess_geometry_optimization_converged = Quantity(
type=str,
shape=[],
description='''
Specifies whether a geometry optimization is converged.
''',
a_legacy=LegacyDefinition(
name='x_gamess_geometry_optimization_converged'))
class section_run(public.section_run):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_run'))
x_gulp_title = Quantity(type=str,
shape=[],
description='''
Title of GULP calculation
''',
a_legacy=LegacyDefinition(name='x_gulp_title'))
x_gulp_section_main_keyword = SubSection(
sub_section=SectionProxy('x_gulp_section_main_keyword'),
repeats=True,
a_legacy=LegacyDefinition(name='x_gulp_section_main_keyword'))
class x_fhi_vibes_section_metadata(MSection):
'''
Metadata
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_fhi_vibes_section_metadata'))
x_fhi_vibes_section_metadata_calculator = SubSection(
sub_section=SectionProxy('x_fhi_vibes_section_calculator'),
repeats=True,
a_legacy=LegacyDefinition(
name='x_fhi_vibes_section_metadata_calculator'))
x_fhi_vibes_section_metadata_MD = SubSection(
sub_section=SectionProxy('x_fhi_vibes_section_MD'),
repeats=True,
a_legacy=LegacyDefinition(name='x_fhi_vibes_section_metadata_MD'))
x_fhi_vibes_section_metadata_relaxation = SubSection(
sub_section=SectionProxy('x_fhi_vibes_section_relaxation'),
repeats=True,
a_legacy=LegacyDefinition(
name='x_fhi_vibes_section_metadata_relaxation'))
x_fhi_vibes_section_metadata_phonopy = SubSection(
sub_section=SectionProxy('x_fhi_vibes_section_phonopy'),
repeats=True,
a_legacy=LegacyDefinition(name='x_fhi_vibes_section_metadata_phonopy'))
x_fhi_vibes_section_metadata_atoms = SubSection(
sub_section=SectionProxy('x_fhi_vibes_section_atoms'),
repeats=True,
a_legacy=LegacyDefinition(name='x_fhi_vibes_section_metadata_atoms'))
x_fhi_vibes_section_metadata_settings = SubSection(
sub_section=SectionProxy('x_fhi_vibes_section_settings'),
repeats=True,
a_legacy=LegacyDefinition(
name='x_fhi_vibes_section_metadata_settings'))
x_fhi_vibes_section_metadata_vibes = SubSection(
sub_section=SectionProxy('x_fhi_vibes_section_vibes'),
repeats=True,
a_legacy=LegacyDefinition(name='x_fhi_vibes_section_metadata_vibes'))
class section_molecule_interaction(common.section_molecule_interaction):
m_def = Section(
validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_molecule_interaction'))
x_amber_molecule_interaction_atom_to_atom_type_ref = Quantity(
type=common.section_atom_type,
shape=['number_of_atoms_per_interaction'],
description='''
Reference to the atom type of each molecule interaction atoms.
''',
a_legacy=LegacyDefinition(
name='x_amber_molecule_interaction_atom_to_atom_type_ref'))
x_amber_number_of_defined_molecule_pair_interactions = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
Number of defined pair interactions within a molecule (L-J pairs).
''',
a_legacy=LegacyDefinition(
name='x_amber_number_of_defined_molecule_pair_interactions'))
x_amber_pair_molecule_interaction_parameters = Quantity(
type=np.dtype(np.float64),
shape=['number_of_defined_molecule_pair_interactions', 2],
description='''
Molecule pair interactions parameters.
''',
a_legacy=LegacyDefinition(
name='x_amber_pair_molecule_interaction_parameters'))
x_amber_pair_molecule_interaction_to_atom_type_ref = Quantity(
type=common.section_atom_type,
shape=[
'x_amber_number_of_defined_pair_interactions',
'number_of_atoms_per_interaction'
],
description='''
Reference to the atom type for pair interactions within a molecule.
''',
a_legacy=LegacyDefinition(
name='x_amber_pair_molecule_interaction_to_atom_type_ref'))
class section_excited_states(common.section_excited_states):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_excited_states'))
x_orca_excitation_energy = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_orca_excitation_energy'))
x_orca_oscillator_strength = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_orca_oscillator_strength'))
x_orca_transition_dipole_moment_x = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_orca_transition_dipole_moment_x'))
x_orca_transition_dipole_moment_y = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_orca_transition_dipole_moment_y'))
x_orca_transition_dipole_moment_z = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_orca_transition_dipole_moment_z'))
class section_system(public.section_system):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_system'))
x_crystal_family = Quantity(
type=str,
shape=[],
description='''
Crystal family.
''',
a_legacy=LegacyDefinition(name='x_crystal_family'))
x_crystal_class = Quantity(
type=str,
shape=[],
description='''
Crystal class.
''',
a_legacy=LegacyDefinition(name='x_crystal_class'))
x_crystal_spacegroup = Quantity(
type=str,
shape=[],
description='''
Crystal spacegroup string resembling Hermann–Mauguin notation.
''',
a_legacy=LegacyDefinition(name='x_crystal_spacegroup'))
x_crystal_dimensionality = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
System dimensionality.
''',
a_legacy=LegacyDefinition(name='x_crystal_dimensionality'))
x_crystal_n_symmops = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
Number of symmetry operators.
''',
a_legacy=LegacyDefinition(name='x_crystal_number_of_symmops'))
class x_gamess_section_excited_states(MSection):
'''
Time-dependent DFT and configuration interaction singles results.
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_gamess_section_excited_states'))
x_gamess_section_cis = SubSection(
sub_section=SectionProxy('x_gamess_section_cis'),
repeats=True,
a_legacy=LegacyDefinition(name='x_gamess_section_cis'))
x_gamess_section_tddft = SubSection(
sub_section=SectionProxy('x_gamess_section_tddft'),
repeats=True,
a_legacy=LegacyDefinition(name='x_gamess_section_tddft'))
class section_method(public.section_method):
m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_method'))
x_cpmd_section_xc_information = SubSection(
sub_section=SectionProxy('x_cpmd_section_xc_information'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_xc_information'))
x_cpmd_section_pseudopotential_information = SubSection(
sub_section=SectionProxy('x_cpmd_section_pseudopotential_information'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_pseudopotential_information'))
x_cpmd_section_atom_kinds = SubSection(
sub_section=SectionProxy('x_cpmd_section_atom_kinds'),
repeats=True,
a_legacy=LegacyDefinition(name='x_cpmd_section_atom_kinds'))
class section_method(public.section_method):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_method'))
x_abinit_tolvrs = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
`TOLerance on the potential V(r) ReSidual`:
Sets a tolerance for potential residual that, when reached, will cause
one SCF cycle to stop (and ions to be moved). If set to zero, this
stopping condition is ignored. Instead, refer to other tolerances, such
as toldfe, tolwfr.
''',
a_legacy=LegacyDefinition(name='x_abinit_tolvrs'))
x_abinit_tolwfr = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
TOLerance on WaveFunction squared Residual:
Specifies the threshold on WaveFunction squared Residuals;
it gives a convergence tolerance for the largest squared residual
for any given band.
''',
a_legacy=LegacyDefinition(name='x_abinit_tolwfr'))
x_abinit_istwfk = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
Integer for choice of STorage of WaveFunction at each k point;
Controls the way the wavefunction for each k-point is stored inside ABINIT,
in reciprocal space, according to time-reversal symmetry properties.
''',
a_legacy=LegacyDefinition(name='x_abinit_istwfk'))
x_abinit_iscf = Quantity(type=np.dtype(np.int32),
shape=[],
description='''
ABINIT variable Integer for Self-Consistent-Field cycles
''',
a_legacy=LegacyDefinition(name='x_abinit_iscf'))
class x_gamess_section_geometry(MSection):
'''
section that contains Cartesian coordinates of the system for a given geometry
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_gamess_section_geometry'))
x_gamess_atom_positions = Quantity(
type=np.dtype(np.float64),
shape=['number_of_atoms', 3],
unit='meter',
description='''
Initial positions of all the atoms, in Cartesian coordinates.
''',
a_legacy=LegacyDefinition(name='x_gamess_atom_positions'))
x_gamess_atom_x_coord = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='meter',
description='''
x coordinate for the atoms
''',
a_legacy=LegacyDefinition(name='x_gamess_atom_x_coord'))
x_gamess_atom_y_coord = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='meter',
description='''
y coordinate for the atoms
''',
a_legacy=LegacyDefinition(name='x_gamess_atom_y_coord'))
x_gamess_atom_z_coord = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='meter',
description='''
z coordinate for the atoms
''',
a_legacy=LegacyDefinition(name='x_gamess_atom_z_coord'))