class section_system(public.section_system):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_system'))
x_nwchem_reciprocal_simulation_cell = Quantity(
type=np.dtype(np.float64),
shape=[3, 3],
description='''
The simulation cell in reciprocal space.
''',
a_legacy=LegacyDefinition(name='x_nwchem_reciprocal_simulation_cell'))
x_nwchem_lattice_basis_vector_lengths = Quantity(
type=np.dtype(np.float64),
shape=[3],
description='''
The lengths of the basis vectors.
''',
a_legacy=LegacyDefinition(
name='x_nwchem_lattice_basis_vector_lengths'))
x_nwchem_lattice_basis_vector_angles = Quantity(
type=np.dtype(np.float64),
shape=[3],
description='''
The angles between the basis vectors.
''',
a_legacy=LegacyDefinition(name='x_nwchem_lattice_basis_vector_angles'))
x_nwchem_lattice_omega = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
The lattice omega value.
''',
a_legacy=LegacyDefinition(name='x_nwchem_lattice_omega'))
class x_elk_section_reciprocal_lattice_vectors(MSection):
'''
reciprocal lattice vectors
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(
name='x_elk_section_reciprocal_lattice_vectors'))
x_elk_geometry_reciprocal_lattice_vector_x = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='1 / meter',
description='''
x component of reciprocal lattice vector
''',
a_legacy=LegacyDefinition(
name='x_elk_geometry_reciprocal_lattice_vector_x'))
x_elk_geometry_reciprocal_lattice_vector_y = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='1 / meter',
description='''
y component of reciprocal lattice vector
''',
a_legacy=LegacyDefinition(
name='x_elk_geometry_reciprocal_lattice_vector_y'))
x_elk_geometry_reciprocal_lattice_vector_z = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='1 / meter',
description='''
z component of reciprocal lattice vector
''',
a_legacy=LegacyDefinition(
name='x_elk_geometry_reciprocal_lattice_vector_z'))
class x_cpmd_section_geo_opt_scf_iteration(MSection):
'''
Contains information about the self-consistent field iteration within a geometry
optimization step.
'''
m_def = Section(validate=False, a_legacy=LegacyDefinition(name='x_cpmd_section_geo_opt_scf_iteration'))
x_cpmd_geo_opt_scf_nfi = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
The scf step number (NFI) within geometry optimization step.
''',
a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_nfi'))
x_cpmd_geo_opt_scf_gemax = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Largest off-diagonal component (GEMAX) during SCF step within geometry
optimization step.
''',
a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_gemax'))
x_cpmd_geo_opt_scf_cnorm = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Average of the off-diagonal components (CNORM) during SCF step within geometry
optimization step.
''',
a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_cnorm'))
x_cpmd_geo_opt_scf_etot = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
The total energy (ETOT) during SCF step within geometry optimization step.
''',
a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_etot'))
x_cpmd_geo_opt_scf_detot = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
The difference in total energy to the previous SCF energy (DETOT) within geometry
optimization step.
''',
a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_detot'))
x_cpmd_geo_opt_scf_tcpu = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
The CPU time used during SCF step (TCPU) within geometry optimization step.
''',
a_legacy=LegacyDefinition(name='x_cpmd_geo_opt_scf_tcpu'))
class section_scf_iteration(public.section_scf_iteration):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_scf_iteration'))
dmol3_binding_energy_scf_iteration = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='joule',
description='''
dmol3 binding energy at every SCF
''',
a_legacy=LegacyDefinition(name='dmol3_binding_energy_scf_iteration'))
dmol3_convergence_scf_iteration = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
dmol3 convergence at every SCF
''',
a_legacy=LegacyDefinition(name='dmol3_convergence_scf_iteration'))
dmol3_number_scf_iteration = Quantity(
type=np.dtype(np.int32),
shape=[],
description='''
dmol3 iteration number at every SCF
''',
a_legacy=LegacyDefinition(name='dmol3_number_scf_iteration'))
dmol3_time_scf_iteration = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
dmol3 time at every SCF
''',
a_legacy=LegacyDefinition(name='dmol3_time_scf_iteration'))
class x_wien2k_header(MSection):
'''
header (labels) of wien2k.
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(name='x_wien2k_header'))
x_wien2k_release_date = Quantity(
type=str,
shape=[],
description='''
Release date of wien2k.
''',
a_legacy=LegacyDefinition(name='x_wien2k_release_date'))
x_wien2k_version = Quantity(
type=str,
shape=[],
description='''
Version of WIEN2k.
''',
a_legacy=LegacyDefinition(name='x_wien2k_version'))
class section_run(public.section_run):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_run'))
vasp_build_date = Quantity(
type=str,
shape=[],
description='''
build date as string
''',
categories=[public.program_info, public.accessory_info],
a_legacy=LegacyDefinition(name='vasp_build_date'))
vasp_src_date = Quantity(
type=str,
shape=[],
description='''
date of last modification of the source as string
''',
categories=[public.program_info, public.accessory_info],
a_legacy=LegacyDefinition(name='vasp_src_date'))
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 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_mopac_fhof = Quantity(type=np.dtype(np.float64),
shape=[],
description='''
Final heat of formation
''',
a_legacy=LegacyDefinition(name='x_mopac_fhof'))
class section_method(public.section_method):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_method'))
x_vasp_incarOut_ENMAX = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Maximum cutoff (normally specified only in POTCAR). Value prinded out after
evaluating the input.
''',
categories=[vasp_incarsOut.x_vasp_incarOut_param],
a_legacy=LegacyDefinition(name='x_vasp_incarOut_ENMAX'))
x_vasp_incar_ENMAX = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Maximum cutoff (normally specified only in POTCAR). Value prinded out after
evaluating the input.
''',
categories=[vasp_incars.x_vasp_incar_param],
a_legacy=LegacyDefinition(name='x_vasp_incar_ENMAX'))
x_vasp_incarOut_LCOMPAT = Quantity(
type=bool,
shape=[],
description='''
In vasp.4.2 the augmentation charges are forced to be zero at the boundary of the
augmentation sphere, therefore results are slightly different from vasp.3.2
(usually differences are smaller than 0.01 meV). The old behavior can be restored
by setting LCOMPAT = .TRUE. in the INCAR file.
''',
categories=[vasp_incarsOut.x_vasp_incarOut_param],
a_legacy=LegacyDefinition(name='x_vasp_incarOut_LCOMPAT'))
class section_run(public.section_run):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_run'))
x_orca_program_compilation_date = Quantity(
type=str,
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_orca_program_compilation_date'))
x_orca_program_compilation_time = Quantity(
type=str,
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_orca_program_compilation_time'))
x_orca_program_svn = Quantity(
type=str,
shape=[],
description='''
svn revision of the program
''',
a_legacy=LegacyDefinition(name='x_orca_program_svn'))
x_orca_program_version = Quantity(
type=str,
shape=[],
description='''
-
''',
a_legacy=LegacyDefinition(name='x_orca_program_version'))
class Experiment(MSection):
method_name = Quantity(type=str)
experiment_id = Quantity(type=str)
experiment_start_time = Quantity(
type=Datetime,
description='The datetime of the beginning of the experiment.')
experiment_publish_time = Quantity(
type=Datetime,
description='The datetime when this experiment was published.')
experiment_end_time = Quantity(
type=Datetime, description='The datetime of the experiment end.')
edges = Quantity(type=str, shape=['*'])
notes = Quantity(type=str, categories=[UserProvided])
class x_fleur_section_XC(MSection):
'''
exchange-correlation potential
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(name='x_fleur_section_XC'))
x_fleur_exch_pot = Quantity(
type=str,
shape=[],
description='''
exchange-correlation potential, in out
''',
a_legacy=LegacyDefinition(name='x_fleur_exch_pot'))
x_fleur_xc_correction = Quantity(
type=str,
shape=[],
description='''
informaion on relativistic correction for the exchange-correlation potential, in
out
''',
a_legacy=LegacyDefinition(name='x_fleur_xc_correction'))
class x_gamess_section_tddft(MSection):
'''
Time-dependent DFT excitation energies and oscillator strengths.
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(name='x_gamess_section_tddft'))
x_gamess_tddft_excitation_energy = Quantity(
type=np.dtype(np.float64),
shape=[],
unit='joule',
description='''
Value of the excitation energies for time-dependent DFT excited states.
''',
a_legacy=LegacyDefinition(name='x_gamess_tddft_excitation_energy'))
x_gamess_tddft_oscillator_strength = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Value of the oscillator strengths for time-dependent DFT excited states.
''',
a_legacy=LegacyDefinition(name='x_gamess_tddft_oscillator_strength'))
class section_run(public.section_run):
m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run'))
x_siesta_system_label = Quantity(
type=str,
shape=[],
description='''
system label specified in siesta calculation. This determines many of the
filenames.
''',
a_legacy=LegacyDefinition(name='x_siesta_system_label'))
x_siesta_system_name = Quantity(
type=str,
shape=[],
description='''
system name specified in siesta calculation. This is purely a description.
''',
a_legacy=LegacyDefinition(name='x_siesta_system_name'))
x_siesta_arch = Quantity(
type=str,
shape=[],
description='''
architecture
''',
a_legacy=LegacyDefinition(name='x_siesta_arch'))
x_siesta_compilerflags = Quantity(
type=str,
shape=[],
description='''
basis set type
''',
a_legacy=LegacyDefinition(name='x_siesta_compilerflags'))
class x_abinit_section_stress_tensor(MSection):
'''
Section describing the stress tensor
'''
m_def = Section(
validate=False,
a_legacy=LegacyDefinition(name='x_abinit_section_stress_tensor'))
x_abinit_stress_tensor_xx = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
xx component of the stress tensor
''',
a_legacy=LegacyDefinition(name='x_abinit_stress_tensor_xx'))
x_abinit_stress_tensor_yy = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
yy component of the stress tensor
''',
a_legacy=LegacyDefinition(name='x_abinit_stress_tensor_yy'))
x_abinit_stress_tensor_zz = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
zz component of the stress tensor
''',
a_legacy=LegacyDefinition(name='x_abinit_stress_tensor_zz'))
x_abinit_stress_tensor_zy = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
zy component of the stress tensor
''',
a_legacy=LegacyDefinition(name='x_abinit_stress_tensor_zy'))
x_abinit_stress_tensor_zx = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
zx component of the stress tensor
''',
a_legacy=LegacyDefinition(name='x_abinit_stress_tensor_zx'))
x_abinit_stress_tensor_yx = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
yx component of the stress tensor
''',
a_legacy=LegacyDefinition(name='x_abinit_stress_tensor_yx'))
class section_method(public.section_method):
m_def = Section(validate=False,
extends_base_section=True,
a_legacy=LegacyDefinition(name='section_method'))
x_atk_density_convergence_criterion = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Density convergence criteria to break the SCF cycle
''',
a_legacy=LegacyDefinition(name='x_atk_density_convergence_criterion'))
x_atk_mix_old = Quantity(type=np.dtype(np.int32),
shape=[],
description='''
Number of old densities in the density mixer
''',
a_legacy=LegacyDefinition(name='x_atk_mix_old'))
x_atk_mix_weight = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
Mixing weight in density mixer
''',
a_legacy=LegacyDefinition(name='x_atk_mix_weight'))
x_atk_monkhorstpack_sampling = Quantity(
type=np.dtype(np.int32),
shape=[3],
description='''
Monkhorstpack grid sampling
''',
a_legacy=LegacyDefinition(name='x_atk_monkhorstpack_sampling'))
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 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_nwchem_energy_one_electron = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
The one-electron energy in a DFT calculation.
''',
a_legacy=LegacyDefinition(name='x_nwchem_energy_one_electron'))
x_nwchem_energy_coulomb = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
The Coulomb energy energy in a DFT calculation.
''',
a_legacy=LegacyDefinition(name='x_nwchem_energy_coulomb'))
x_nwchem_energy_nuclear_repulsion = Quantity(
type=np.dtype(np.float64),
shape=[],
description='''
The nuclear repulsion energy in a DFT calculation.
''',
a_legacy=LegacyDefinition(name='x_nwchem_energy_nuclear_repulsion'))
x_nwchem_section_qmd_step = SubSection(
sub_section=SectionProxy('x_nwchem_section_qmd_step'),
repeats=True,
a_legacy=LegacyDefinition(name='x_nwchem_section_qmd_step'))
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_molcas_section_basis(MSection):
'''
Section for Molcas basis sets
'''
m_def = Section(validate=False,
a_legacy=LegacyDefinition(name='x_molcas_section_basis'))
x_molcas_basis_atom_label = Quantity(
type=str,
shape=[],
description='''
Molcas basis set atom label.
''',
a_legacy=LegacyDefinition(name='x_molcas_basis_atom_label'))
x_molcas_basis_name = Quantity(
type=str,
shape=[],
description='''
Molcas basis set name. Repeated strings of '.' are compressed to a single '.'.
Any leading or trailing '.' are stripped.
''',
a_legacy=LegacyDefinition(name='x_molcas_basis_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_lib_atoms_virial_tensor = Quantity(
type=np.dtype(np.float64),
shape=[3, 3],
unit='pascal',
description='''
Virial tensor for this frame.
''',
a_legacy=LegacyDefinition(name='x_lib_atoms_virial_tensor'))
x_lib_atoms_config_type = Quantity(
type=str,
shape=[],
description='''
Configuration type, e.g. = dislocation_quadrupole.
''',
a_legacy=LegacyDefinition(name='x_lib_atoms_config_type'))
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_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_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 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_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 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 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_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'))
