From 00ebfda7b98dd37498ff855316f0009c12e052a4 Mon Sep 17 00:00:00 2001 From: Markus Scheidgen <markus.scheidgen@gmail.com> Date: Thu, 19 Mar 2020 12:22:57 +0100 Subject: [PATCH] Added metainfo python code. --- octopusparser/metainfo/__init__.py | 15 + octopusparser/metainfo/octopus.py | 51 + .../metainfo/octopus_autogenerated.py | 11629 ++++++++++++++++ 3 files changed, 11695 insertions(+) create mode 100644 octopusparser/metainfo/__init__.py create mode 100644 octopusparser/metainfo/octopus.py create mode 100644 octopusparser/metainfo/octopus_autogenerated.py diff --git a/octopusparser/metainfo/__init__.py b/octopusparser/metainfo/__init__.py new file mode 100644 index 0000000..80b630f --- /dev/null +++ b/octopusparser/metainfo/__init__.py @@ -0,0 +1,15 @@ +import sys +from nomad.metainfo import Environment +from nomad.metainfo.legacy import LegacyMetainfoEnvironment +import octopusparser.metainfo.octopus +import nomad.datamodel.metainfo.common +import nomad.datamodel.metainfo.public +import nomad.datamodel.metainfo.general +import octopusparser.metainfo.octopus_autogenerated + +m_env = LegacyMetainfoEnvironment() +m_env.m_add_sub_section(Environment.packages, sys.modules['octopusparser.metainfo.octopus'].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 +m_env.m_add_sub_section(Environment.packages, sys.modules['octopusparser.metainfo.octopus_autogenerated'].m_package) # type: ignore diff --git a/octopusparser/metainfo/octopus.py b/octopusparser/metainfo/octopus.py new file mode 100644 index 0000000..c865049 --- /dev/null +++ b/octopusparser/metainfo/octopus.py @@ -0,0 +1,51 @@ +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='octopus_nomadmetainfo_json', + description='None', + a_legacy=LegacyDefinition(name='octopus.nomadmetainfo.json')) + + +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=[], + description=''' + ion-ion interaction energy + ''', + a_legacy=LegacyDefinition(name='x_octopus_info_energy_ion_ion')) + + +class section_run(public.section_run): + + m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run')) + + x_octopus_info_scf_converged_iterations = Quantity( + type=np.dtype(np.int32), + shape=[], + description=''' + number of scf iterations to converge calculation + ''', + a_legacy=LegacyDefinition(name='x_octopus_info_scf_converged_iterations')) + + x_octopus_log_svn_revision = Quantity( + type=np.dtype(np.int32), + shape=[], + description=''' + octopus svn revision + ''', + a_legacy=LegacyDefinition(name='x_octopus_log_svn_revision')) + + +m_package.__init_metainfo__() diff --git a/octopusparser/metainfo/octopus_autogenerated.py b/octopusparser/metainfo/octopus_autogenerated.py new file mode 100644 index 0000000..1759205 --- /dev/null +++ b/octopusparser/metainfo/octopus_autogenerated.py @@ -0,0 +1,11629 @@ +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='octopus_autogenerated_nomadmetainfo_json', + description='None', + a_legacy=LegacyDefinition(name='octopus.autogenerated.nomadmetainfo.json')) + + +class x_octopus_input(MCategory): + ''' + section describing Octopus input parameters + ''' + + m_def = Category( + a_legacy=LegacyDefinition(name='x_octopus_input')) + + +class x_octopus_parserlog(MCategory): + ''' + section describing Octopus inputfile parser log output + ''' + + m_def = Category( + a_legacy=LegacyDefinition(name='x_octopus_parserlog')) + + +class section_run(public.section_run): + + m_def = Section(validate=False, extends_base_section=True, a_legacy=LegacyDefinition(name='section_run')) + + x_octopus_input_ABCapHeight = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ABCapHeight" of type "float" in section "Time- + Dependent::Absorbing Boundaries" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ABCapHeight')) + + x_octopus_input_ABShape = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ABShape" of type "block" in section "Time- + Dependent::Absorbing Boundaries" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ABShape')) + + x_octopus_input_AbsorbingBoundaries = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "AbsorbingBoundaries" of type "flag" in section "Time- + Dependent::Absorbing Boundaries" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_AbsorbingBoundaries')) + + x_octopus_input_ABWidth = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ABWidth" of type "float" in section "Time- + Dependent::Absorbing Boundaries" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ABWidth')) + + x_octopus_input_AlphaFMM = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "AlphaFMM" of type "float" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_AlphaFMM')) + + x_octopus_input_AnimationMultiFiles = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "AnimationMultiFiles" of type "logical" in section + "Utilities::oct-xyz-anim" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_AnimationMultiFiles')) + + x_octopus_input_AnimationSampling = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "AnimationSampling" of type "integer" in section + "Utilities::oct-xyz-anim" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_AnimationSampling')) + + x_octopus_input_ArpackInitialTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ArpackInitialTolerance" of type "float" in section + "SCF::Eigensolver::ARPACK" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ArpackInitialTolerance')) + + x_octopus_input_AtomsMagnetDirection = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "AtomsMagnetDirection" of type "block" in section + "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_AtomsMagnetDirection')) + + x_octopus_input_AxisType = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "AxisType" of type "integer" in section "Utilities::oct- + center-geom" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_AxisType')) + + x_octopus_input_BerkeleyGW_CalcDipoleMtxels = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_CalcDipoleMtxels" of type "logical" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_CalcDipoleMtxels')) + + x_octopus_input_BerkeleyGW_CalcExchange = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_CalcExchange" of type "logical" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_CalcExchange')) + + x_octopus_input_BerkeleyGW_NumberBands = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_NumberBands" of type "integer" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_NumberBands')) + + x_octopus_input_BerkeleyGW_VmtxelNumCondBands = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_VmtxelNumCondBands" of type "integer" in + section "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_VmtxelNumCondBands')) + + x_octopus_input_BerkeleyGW_VmtxelNumValBands = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_VmtxelNumValBands" of type "integer" in + section "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_VmtxelNumValBands')) + + x_octopus_input_BerkeleyGW_VmtxelPolarization = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_VmtxelPolarization" of type "block" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_VmtxelPolarization')) + + x_octopus_input_BerkeleyGW_Vxc_diag_nmax = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_Vxc_diag_nmax" of type "integer" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_Vxc_diag_nmax')) + + x_octopus_input_BerkeleyGW_Vxc_diag_nmin = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_Vxc_diag_nmin" of type "integer" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_Vxc_diag_nmin')) + + x_octopus_input_BerkeleyGW_Vxc_offdiag_nmax = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_Vxc_offdiag_nmax" of type "integer" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_Vxc_offdiag_nmax')) + + x_octopus_input_BerkeleyGW_Vxc_offdiag_nmin = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_Vxc_offdiag_nmin" of type "integer" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_Vxc_offdiag_nmin')) + + x_octopus_input_BerkeleyGW_WFN_filename = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BerkeleyGW_WFN_filename" of type "string" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BerkeleyGW_WFN_filename')) + + x_octopus_input_BornChargeSumRuleCorrection = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "BornChargeSumRuleCorrection" of type "logical" in section + "Linear Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BornChargeSumRuleCorrection')) + + x_octopus_input_BoxShapeImage = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BoxShapeImage" of type "string" in section + "Mesh::Simulation Box" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BoxShapeImage')) + + x_octopus_input_BoxShapeUsDef = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BoxShapeUsDef" of type "string" in section + "Mesh::Simulation Box" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BoxShapeUsDef')) + + x_octopus_input_BoxShape = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "BoxShape" of type "integer" in section "Mesh::Simulation + Box" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_BoxShape')) + + x_octopus_input_CalcEigenvalues = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "CalcEigenvalues" of type "logical" in section "SCF" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CalcEigenvalues')) + + x_octopus_input_CalcInfrared = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "CalcInfrared" of type "logical" in section "Linear + Response::Vibrational Modes" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CalcInfrared')) + + x_octopus_input_CalcNormalModeWfs = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "CalcNormalModeWfs" of type "logical" in section "Linear + Response::Vibrational Modes" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CalcNormalModeWfs')) + + x_octopus_input_CalculateSelfInducedMagneticField = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "CalculateSelfInducedMagneticField" of type "logical" in + section "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CalculateSelfInducedMagneticField')) + + x_octopus_input_CalculationMode = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "CalculationMode" of type "integer" in section + "Calculation Modes" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CalculationMode')) + + x_octopus_input_CasidaCalcForcesKernel = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "CasidaCalcForcesKernel" of type "logical" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaCalcForcesKernel')) + + x_octopus_input_CasidaCalcForcesSCF = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "CasidaCalcForcesSCF" of type "logical" in section "Linear + Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaCalcForcesSCF')) + + x_octopus_input_CasidaCalcForces = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "CasidaCalcForces" of type "logical" in section "Linear + Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaCalcForces')) + + x_octopus_input_CasidaCalcTriplet = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "CasidaCalcTriplet" of type "logical" in section "Linear + Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaCalcTriplet')) + + x_octopus_input_CasidaHermitianConjugate = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "CasidaHermitianConjugate" of type "logical" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaHermitianConjugate')) + + x_octopus_input_CasidaKohnShamStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "CasidaKohnShamStates" of type "string" in section "Linear + Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaKohnShamStates')) + + x_octopus_input_CasidaKSEnergyWindow = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CasidaKSEnergyWindow" of type "float" in section "Linear + Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaKSEnergyWindow')) + + x_octopus_input_CasidaMomentumTransfer = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "CasidaMomentumTransfer" of type "block" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaMomentumTransfer')) + + x_octopus_input_CasidaQuadratureOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "CasidaQuadratureOrder" of type "integer" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaQuadratureOrder')) + + x_octopus_input_CasidaSpectrumBroadening = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CasidaSpectrumBroadening" of type "float" in section + "Utilities::oct-casida_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaSpectrumBroadening')) + + x_octopus_input_CasidaSpectrumEnergyStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CasidaSpectrumEnergyStep" of type "float" in section + "Utilities::oct-casida_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaSpectrumEnergyStep')) + + x_octopus_input_CasidaSpectrumMaxEnergy = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CasidaSpectrumMaxEnergy" of type "float" in section + "Utilities::oct-casida_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaSpectrumMaxEnergy')) + + x_octopus_input_CasidaSpectrumMinEnergy = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CasidaSpectrumMinEnergy" of type "float" in section + "Utilities::oct-casida_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaSpectrumMinEnergy')) + + x_octopus_input_CasidaSpectrumRotationMatrix = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "CasidaSpectrumRotationMatrix" of type "block" in section + "Utilities::oct-casida_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaSpectrumRotationMatrix')) + + x_octopus_input_CasidaTheoryLevel = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "CasidaTheoryLevel" of type "flag" in section "Linear + Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaTheoryLevel')) + + x_octopus_input_CasidaTransitionDensities = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "CasidaTransitionDensities" of type "string" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CasidaTransitionDensities')) + + x_octopus_input_ClassicalPotential = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ClassicalPotential" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ClassicalPotential')) + + x_octopus_input_ComplexScalingAlphaLeft = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ComplexScalingAlphaLeft" of type "float" in section + "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ComplexScalingAlphaLeft')) + + x_octopus_input_ComplexScalingAlpha = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ComplexScalingAlpha" of type "float" in section + "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ComplexScalingAlpha')) + + x_octopus_input_ComplexScalingLocalizationRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ComplexScalingLocalizationRadius" of type "float" in + section "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ComplexScalingLocalizationRadius')) + + x_octopus_input_ComplexScalingLocalizationThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ComplexScalingLocalizationThreshold" of type "float" in + section "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ComplexScalingLocalizationThreshold')) + + x_octopus_input_ComplexScalingLocalizedStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ComplexScalingLocalizedStates" of type "integer" in + section "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ComplexScalingLocalizedStates')) + + x_octopus_input_ComplexScalingPenalizationFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ComplexScalingPenalizationFactor" of type "float" in + section "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ComplexScalingPenalizationFactor')) + + x_octopus_input_ComplexScalingRotateSpectrum = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ComplexScalingRotateSpectrum" of type "float" in section + "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ComplexScalingRotateSpectrum')) + + x_octopus_input_ComplexScalingTheta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ComplexScalingTheta" of type "float" in section + "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ComplexScalingTheta')) + + x_octopus_input_ComplexScaling = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ComplexScaling" of type "flag" in section + "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ComplexScaling')) + + x_octopus_input_ConductivityFromForces = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ConductivityFromForces" of type "logical" in section + "Utilities::oct-conductivity_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConductivityFromForces')) + + x_octopus_input_ConductivitySpectrumTimeStepFactor = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConductivitySpectrumTimeStepFactor" of type "integer" in + section "Utilities::oct-conductivity_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConductivitySpectrumTimeStepFactor')) + + x_octopus_input_ConvAbsDens = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ConvAbsDens" of type "float" in section + "SCF::Convergence" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvAbsDens')) + + x_octopus_input_ConvAbsEv = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ConvAbsEv" of type "float" in section "SCF::Convergence" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvAbsEv')) + + x_octopus_input_ConvEigenError = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ConvEigenError" of type "logical" in section + "SCF::Convergence" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvEigenError')) + + x_octopus_input_ConvEnergy = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ConvEnergy" of type "float" in section "SCF::Convergence" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvEnergy')) + + x_octopus_input_ConvertEnd = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertEnd" of type "integer" in section "Utilities::oct- + convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertEnd')) + + x_octopus_input_ConvertEnergyMax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ConvertEnergyMax" of type "float" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertEnergyMax')) + + x_octopus_input_ConvertEnergyMin = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ConvertEnergyMin" of type "float" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertEnergyMin')) + + x_octopus_input_ConvertEnergyStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ConvertEnergyStep" of type "float" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertEnergyStep')) + + x_octopus_input_ConvertFilename = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertFilename" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertFilename')) + + x_octopus_input_ConvertFolder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertFolder" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertFolder')) + + x_octopus_input_ConvertFTMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertFTMethod" of type "integer" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertFTMethod')) + + x_octopus_input_ConvertHow = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertHow" of type "integer" in section "Utilities::oct- + convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertHow')) + + x_octopus_input_ConvertIterateFolder = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ConvertIterateFolder" of type "logical" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertIterateFolder')) + + x_octopus_input_ConvertOutputFilename = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertOutputFilename" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertOutputFilename')) + + x_octopus_input_ConvertOutputFolder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertOutputFolder" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertOutputFolder')) + + x_octopus_input_ConvertReadSize = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertReadSize" of type "integer" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertReadSize')) + + x_octopus_input_ConvertScalarOperation = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertScalarOperation" of type "block" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertScalarOperation')) + + x_octopus_input_ConvertStart = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertStart" of type "integer" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertStart')) + + x_octopus_input_ConvertStep = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertStep" of type "integer" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertStep')) + + x_octopus_input_ConvertSubtractFilename = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertSubtractFilename" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertSubtractFilename')) + + x_octopus_input_ConvertSubtractFolder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ConvertSubtractFolder" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertSubtractFolder')) + + x_octopus_input_ConvertSubtract = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ConvertSubtract" of type "logical" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvertSubtract')) + + x_octopus_input_ConvForce = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ConvForce" of type "float" in section "SCF::Convergence" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvForce')) + + x_octopus_input_ConvRelDens = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ConvRelDens" of type "float" in section + "SCF::Convergence" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvRelDens')) + + x_octopus_input_ConvRelEv = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ConvRelEv" of type "float" in section "SCF::Convergence" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ConvRelEv')) + + x_octopus_input_Coordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Coordinates" of type "block" in section + "System::Coordinates" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Coordinates')) + + x_octopus_input_CurrentDensity = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "CurrentDensity" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CurrentDensity')) + + x_octopus_input_CurrentThroughPlane = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "CurrentThroughPlane" of type "block" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CurrentThroughPlane')) + + x_octopus_input_CurvGygiAlpha = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CurvGygiAlpha" of type "float" in section + "Mesh::Curvilinear::Gygi" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CurvGygiAlpha')) + + x_octopus_input_CurvGygiA = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CurvGygiA" of type "float" in section + "Mesh::Curvilinear::Gygi" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CurvGygiA')) + + x_octopus_input_CurvGygiBeta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CurvGygiBeta" of type "float" in section + "Mesh::Curvilinear::Gygi" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CurvGygiBeta')) + + x_octopus_input_CurvMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "CurvMethod" of type "integer" in section + "Mesh::Curvilinear" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CurvMethod')) + + x_octopus_input_CurvModineJBar = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CurvModineJBar" of type "float" in section + "Mesh::Curvilinear::Modine" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CurvModineJBar')) + + x_octopus_input_CurvModineJlocal = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CurvModineJlocal" of type "float" in section + "Mesh::Curvilinear::Modine" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CurvModineJlocal')) + + x_octopus_input_CurvModineJrange = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CurvModineJrange" of type "float" in section + "Mesh::Curvilinear::Modine" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CurvModineJrange')) + + x_octopus_input_CurvModineXBar = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "CurvModineXBar" of type "float" in section + "Mesh::Curvilinear::Modine" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_CurvModineXBar')) + + x_octopus_input_Debug = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Debug" of type "flag" in section "Execution::Debug" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Debug')) + + x_octopus_input_DegeneracyThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "DegeneracyThreshold" of type "float" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DegeneracyThreshold')) + + x_octopus_input_DeltaEFMM = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "DeltaEFMM" of type "float" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DeltaEFMM')) + + x_octopus_input_DensitytoCalc = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "DensitytoCalc" of type "block" in section + "States::ModelMB" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DensitytoCalc')) + + x_octopus_input_DerivativesOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "DerivativesOrder" of type "integer" in section + "Mesh::Derivatives" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DerivativesOrder')) + + x_octopus_input_DerivativesStencil = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "DerivativesStencil" of type "integer" in section + "Mesh::Derivatives" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DerivativesStencil')) + + x_octopus_input_DescribeParticlesModelmb = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "DescribeParticlesModelmb" of type "block" in section + "States::ModelMB" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DescribeParticlesModelmb')) + + x_octopus_input_Dimensions = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Dimensions" of type "integer" in section "System" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Dimensions')) + + x_octopus_input_DisableOpenCL = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "DisableOpenCL" of type "logical" in section + "Execution::OpenCL" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DisableOpenCL')) + + x_octopus_input_Displacement = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "Displacement" of type "float" in section "Linear + Response::Vibrational Modes" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Displacement')) + + x_octopus_input_DOSEnergyMax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "DOSEnergyMax" of type "float" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DOSEnergyMax')) + + x_octopus_input_DOSEnergyMin = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "DOSEnergyMin" of type "float" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DOSEnergyMin')) + + x_octopus_input_DOSEnergyPoints = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "DOSEnergyPoints" of type "integer" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DOSEnergyPoints')) + + x_octopus_input_DOSGamma = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "DOSGamma" of type "float" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DOSGamma')) + + x_octopus_input_DoubleFFTParameter = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "DoubleFFTParameter" of type "float" in section + "Mesh::FFTs" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DoubleFFTParameter')) + + x_octopus_input_DoubleGridOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "DoubleGridOrder" of type "integer" in section "Mesh" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DoubleGridOrder')) + + x_octopus_input_DoubleGrid = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "DoubleGrid" of type "logical" in section "Mesh" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_DoubleGrid')) + + x_octopus_input_EigensolverArnoldiVectors = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "EigensolverArnoldiVectors" of type "integer" in section + "SCF::Eigensolver::ARPACK" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EigensolverArnoldiVectors')) + + x_octopus_input_EigensolverArpackInitialResid = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "EigensolverArpackInitialResid" of type "integer" in + section "SCF::Eigensolver::ARPACK" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EigensolverArpackInitialResid')) + + x_octopus_input_EigensolverArpackSort = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "EigensolverArpackSort" of type "string" in section + "SCF::Eigensolver::ARPACK" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EigensolverArpackSort')) + + x_octopus_input_EigensolverImaginaryTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "EigensolverImaginaryTime" of type "float" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EigensolverImaginaryTime')) + + x_octopus_input_EigensolverMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "EigensolverMaxIter" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EigensolverMaxIter')) + + x_octopus_input_EigensolverMinimizationIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "EigensolverMinimizationIter" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EigensolverMinimizationIter')) + + x_octopus_input_EigensolverParpack = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EigensolverParpack" of type "logical" in section + "SCF::Eigensolver::ARPACK" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EigensolverParpack')) + + x_octopus_input_EigensolverSaveMemory = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EigensolverSaveMemory" of type "logical" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EigensolverSaveMemory')) + + x_octopus_input_EigensolverTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "EigensolverTolerance" of type "float" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EigensolverTolerance')) + + x_octopus_input_Eigensolver = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Eigensolver" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Eigensolver')) + + x_octopus_input_ELFWithCurrentTerm = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ELFWithCurrentTerm" of type "logical" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ELFWithCurrentTerm')) + + x_octopus_input_EMCalcBornCharges = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMCalcBornCharges" of type "logical" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMCalcBornCharges')) + + x_octopus_input_EMCalcDiagonalField = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMCalcDiagonalField" of type "logical" in section "Linear + Response::Static Polarization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMCalcDiagonalField')) + + x_octopus_input_EMCalcMagnetooptics = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMCalcMagnetooptics" of type "logical" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMCalcMagnetooptics')) + + x_octopus_input_EMCalcRotatoryResponse = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMCalcRotatoryResponse" of type "logical" in section + "Linear Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMCalcRotatoryResponse')) + + x_octopus_input_EMEta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "EMEta" of type "float" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMEta')) + + x_octopus_input_EMForceNoKdotP = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMForceNoKdotP" of type "logical" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMForceNoKdotP')) + + x_octopus_input_EMFreqsSort = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMFreqsSort" of type "logical" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMFreqsSort')) + + x_octopus_input_EMFreqs = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "EMFreqs" of type "block" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMFreqs')) + + x_octopus_input_EMHyperpol = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "EMHyperpol" of type "block" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMHyperpol')) + + x_octopus_input_EMMagnetoopticsNoHVar = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMMagnetoopticsNoHVar" of type "logical" in section + "Linear Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMMagnetoopticsNoHVar')) + + x_octopus_input_EMOccupiedResponse = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMOccupiedResponse" of type "logical" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMOccupiedResponse')) + + x_octopus_input_EMPerturbationType = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "EMPerturbationType" of type "integer" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMPerturbationType')) + + x_octopus_input_EMStartDensityIsZeroField = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMStartDensityIsZeroField" of type "logical" in section + "Linear Response::Static Polarization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMStartDensityIsZeroField')) + + x_octopus_input_EMStaticElectricField = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "EMStaticElectricField" of type "float" in section "Linear + Response::Static Polarization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMStaticElectricField')) + + x_octopus_input_EMVerbose = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMVerbose" of type "logical" in section "Linear + Response::Static Polarization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMVerbose')) + + x_octopus_input_EMWavefunctionsFromScratch = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMWavefunctionsFromScratch" of type "logical" in section + "Linear Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMWavefunctionsFromScratch')) + + x_octopus_input_EMWriteRestartDensities = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "EMWriteRestartDensities" of type "logical" in section + "Linear Response::Static Polarization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EMWriteRestartDensities')) + + x_octopus_input_EwaldAlpha = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "EwaldAlpha" of type "float" in section "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_EwaldAlpha')) + + x_octopus_input_ExcessCharge = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ExcessCharge" of type "float" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ExcessCharge')) + + x_octopus_input_ExperimentalFeatures = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ExperimentalFeatures" of type "logical" in section + "Execution::Debug" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ExperimentalFeatures')) + + x_octopus_input_ExtraStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ExtraStates" of type "integer" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ExtraStates')) + + x_octopus_input_FeastContour = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "FeastContour" of type "block" in section + "SCF::Eigensolver::FEAST" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_FeastContour')) + + x_octopus_input_FeastMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "FeastMaxIter" of type "integer" in section + "SCF::Eigensolver::FEAST" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_FeastMaxIter')) + + x_octopus_input_FFTLibrary = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "FFTLibrary" of type "integer" in section "Mesh::FFTs" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_FFTLibrary')) + + x_octopus_input_FFTOptimize = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "FFTOptimize" of type "logical" in section "Mesh::FFTs" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_FFTOptimize')) + + x_octopus_input_FFTPreparePlan = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "FFTPreparePlan" of type "integer" in section "Mesh::FFTs" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_FFTPreparePlan')) + + x_octopus_input_FilterPotentials = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "FilterPotentials" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_FilterPotentials')) + + x_octopus_input_FlushMessages = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "FlushMessages" of type "logical" in section + "Execution::IO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_FlushMessages')) + + x_octopus_input_ForceComplex = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ForceComplex" of type "logical" in section + "Execution::Debug" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ForceComplex')) + + x_octopus_input_ForceTotalEnforce = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ForceTotalEnforce" of type "logical" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ForceTotalEnforce')) + + x_octopus_input_FromScratch = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "FromScratch" of type "logical" in section "Execution" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_FromScratch')) + + x_octopus_input_FrozenDir = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "FrozenDir" of type "string" in section + "Output::Subsystems" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_FrozenDir')) + + x_octopus_input_FrozenStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "FrozenStates" of type "integer" in section + "Output::Subsystems" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_FrozenStates')) + + x_octopus_input_GaugeFieldDynamics = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "GaugeFieldDynamics" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GaugeFieldDynamics')) + + x_octopus_input_GaugeVectorField = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "GaugeVectorField" of type "block" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GaugeVectorField')) + + x_octopus_input_GOCenter = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "GOCenter" of type "logical" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GOCenter')) + + x_octopus_input_GOFireMass = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "GOFireMass" of type "float" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GOFireMass')) + + x_octopus_input_GOLineTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "GOLineTol" of type "float" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GOLineTol')) + + x_octopus_input_GOMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "GOMaxIter" of type "integer" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GOMaxIter')) + + x_octopus_input_GOMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "GOMethod" of type "integer" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GOMethod')) + + x_octopus_input_GOMinimumMove = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "GOMinimumMove" of type "float" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GOMinimumMove')) + + x_octopus_input_GOObjective = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "GOObjective" of type "integer" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GOObjective')) + + x_octopus_input_GOStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "GOStep" of type "float" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GOStep')) + + x_octopus_input_GOTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "GOTolerance" of type "float" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GOTolerance')) + + x_octopus_input_GuessMagnetDensity = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "GuessMagnetDensity" of type "integer" in section + "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GuessMagnetDensity')) + + x_octopus_input_GyromagneticRatio = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "GyromagneticRatio" of type "float" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_GyromagneticRatio')) + + x_octopus_input_HamiltonianVariation = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "HamiltonianVariation" of type "integer" in section + "Linear Response::Sternheimer" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_HamiltonianVariation')) + + x_octopus_input_IgnoreExternalIons = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "IgnoreExternalIons" of type "logical" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_IgnoreExternalIons')) + + x_octopus_input_InitialSpins = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "InitialSpins" of type "block" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_InitialSpins')) + + x_octopus_input_Interaction1DScreening = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "Interaction1DScreening" of type "float" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Interaction1DScreening')) + + x_octopus_input_Interaction1D = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Interaction1D" of type "integer" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Interaction1D')) + + x_octopus_input_InvertKSConvAbsDens = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "InvertKSConvAbsDens" of type "float" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_InvertKSConvAbsDens')) + + x_octopus_input_InvertKSMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "InvertKSMaxIter" of type "integer" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_InvertKSMaxIter')) + + x_octopus_input_InvertKSmethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "InvertKSmethod" of type "integer" in section "Calculation + Modes::Invert KS" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_InvertKSmethod')) + + x_octopus_input_InvertKSTargetDensity = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "InvertKSTargetDensity" of type "string" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_InvertKSTargetDensity')) + + x_octopus_input_InvertKSVerbosity = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "InvertKSVerbosity" of type "integer" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_InvertKSVerbosity')) + + x_octopus_input_IonicInteraction = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "IonicInteraction" of type "block" in section + "System::Species" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_IonicInteraction')) + + x_octopus_input_IonsConstantVelocity = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "IonsConstantVelocity" of type "logical" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_IonsConstantVelocity')) + + x_octopus_input_IonsTimeDependentDisplacements = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "IonsTimeDependentDisplacements" of type "block" in + section "Time-Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_IonsTimeDependentDisplacements')) + + x_octopus_input_KdotPCalcSecondOrder = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "KdotPCalcSecondOrder" of type "logical" in section + "Linear Response::KdotP" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KdotPCalcSecondOrder')) + + x_octopus_input_KdotPCalculateEffectiveMasses = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "KdotPCalculateEffectiveMasses" of type "logical" in + section "Linear Response::KdotP" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KdotPCalculateEffectiveMasses')) + + x_octopus_input_KdotPEta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "KdotPEta" of type "float" in section "Linear + Response::KdotP" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KdotPEta')) + + x_octopus_input_KdotPOccupiedSolutionMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "KdotPOccupiedSolutionMethod" of type "integer" in section + "Linear Response::KdotP" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KdotPOccupiedSolutionMethod')) + + x_octopus_input_KdotPUseNonLocalPseudopotential = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "KdotPUseNonLocalPseudopotential" of type "logical" in + section "Linear Response::KdotP" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KdotPUseNonLocalPseudopotential')) + + x_octopus_input_KdotPVelMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "KdotPVelMethod" of type "integer" in section "Linear + Response::KdotP" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KdotPVelMethod')) + + x_octopus_input_KPointsGrid = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "KPointsGrid" of type "block" in section "Mesh::KPoints" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KPointsGrid')) + + x_octopus_input_KPointsReduced = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "KPointsReduced" of type "block" in section + "Mesh::KPoints" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KPointsReduced')) + + x_octopus_input_KPointsUseSymmetries = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "KPointsUseSymmetries" of type "logical" in section + "Mesh::KPoints" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KPointsUseSymmetries')) + + x_octopus_input_KPointsUseTimeReversal = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "KPointsUseTimeReversal" of type "logical" in section + "Mesh::KPoints" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KPointsUseTimeReversal')) + + x_octopus_input_KPoints = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "KPoints" of type "block" in section "Mesh::KPoints" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KPoints')) + + x_octopus_input_KSInversionAsymptotics = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "KSInversionAsymptotics" of type "integer" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KSInversionAsymptotics')) + + x_octopus_input_KSInversionLevel = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "KSInversionLevel" of type "integer" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_KSInversionLevel')) + + x_octopus_input_LatticeParameters = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LatticeParameters" of type "block" in section + "Mesh::Simulation Box" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LatticeParameters')) + + x_octopus_input_LatticeVectors = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LatticeVectors" of type "block" in section + "Mesh::Simulation Box" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LatticeVectors')) + + x_octopus_input_LB94_modified = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LB94_modified" of type "logical" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LB94_modified')) + + x_octopus_input_LB94_threshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LB94_threshold" of type "float" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LB94_threshold')) + + x_octopus_input_LCAOAlternative = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LCAOAlternative" of type "logical" in section "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LCAOAlternative')) + + x_octopus_input_LCAOComplexYlms = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LCAOComplexYlms" of type "logical" in section "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LCAOComplexYlms')) + + x_octopus_input_LCAODiagTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LCAODiagTol" of type "float" in section "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LCAODiagTol')) + + x_octopus_input_LCAODimension = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LCAODimension" of type "integer" in section "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LCAODimension')) + + x_octopus_input_LCAOExtraOrbitals = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LCAOExtraOrbitals" of type "logical" in section + "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LCAOExtraOrbitals')) + + x_octopus_input_LCAOKeepOrbitals = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LCAOKeepOrbitals" of type "logical" in section + "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LCAOKeepOrbitals')) + + x_octopus_input_LCAOMaximumOrbitalRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LCAOMaximumOrbitalRadius" of type "float" in section + "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LCAOMaximumOrbitalRadius')) + + x_octopus_input_LCAOScaleFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LCAOScaleFactor" of type "float" in section "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LCAOScaleFactor')) + + x_octopus_input_LCAOStart = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LCAOStart" of type "integer" in section "SCF::LCAO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LCAOStart')) + + x_octopus_input_LDBaderThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LDBaderThreshold" of type "float" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDBaderThreshold')) + + x_octopus_input_LDEnd = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LDEnd" of type "integer" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDEnd')) + + x_octopus_input_LDExtraWrite = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LDExtraWrite" of type "logical" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDExtraWrite')) + + x_octopus_input_LDFilename = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LDFilename" of type "string" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDFilename')) + + x_octopus_input_LDFolder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LDFolder" of type "string" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDFolder')) + + x_octopus_input_LDIonicDipole = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LDIonicDipole" of type "logical" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDIonicDipole')) + + x_octopus_input_LDIterateFolder = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LDIterateFolder" of type "logical" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDIterateFolder')) + + x_octopus_input_LDMultipoleLmax = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LDMultipoleLmax" of type "integer" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDMultipoleLmax')) + + x_octopus_input_LDOutputFormat = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LDOutputFormat" of type "flag" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDOutputFormat')) + + x_octopus_input_LDOutput = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LDOutput" of type "flag" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDOutput')) + + x_octopus_input_LDOverWrite = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LDOverWrite" of type "logical" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDOverWrite')) + + x_octopus_input_LDRadiiFile = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LDRadiiFile" of type "string" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDRadiiFile')) + + x_octopus_input_LDRestartFolder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LDRestartFolder" of type "string" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDRestartFolder')) + + x_octopus_input_LDRestart = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LDRestart" of type "logical" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDRestart')) + + x_octopus_input_LDStart = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LDStart" of type "integer" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDStart')) + + x_octopus_input_LDStep = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LDStep" of type "integer" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDStep')) + + x_octopus_input_LDUpdate = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LDUpdate" of type "logical" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDUpdate')) + + x_octopus_input_LDUseAtomicRadii = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "LDUseAtomicRadii" of type "logical" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LDUseAtomicRadii')) + + x_octopus_input_libvdwxcDebug = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "libvdwxcDebug" of type "logical" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_libvdwxcDebug')) + + x_octopus_input_libvdwxcMode = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "libvdwxcMode" of type "integer" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_libvdwxcMode')) + + x_octopus_input_libvdwxcVDWFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "libvdwxcVDWFactor" of type "float" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_libvdwxcVDWFactor')) + + x_octopus_input_LinearSolverMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LinearSolverMaxIter" of type "integer" in section "Linear + Response::Solver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LinearSolverMaxIter')) + + x_octopus_input_LinearSolver = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LinearSolver" of type "integer" in section "Linear + Response::Solver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LinearSolver')) + + x_octopus_input_LocalDomains = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LocalDomains" of type "block" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LocalDomains')) + + x_octopus_input_LocalMagneticMomentsSphereRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LocalMagneticMomentsSphereRadius" of type "float" in + section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LocalMagneticMomentsSphereRadius')) + + x_octopus_input_LRConvAbsDens = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LRConvAbsDens" of type "float" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LRConvAbsDens')) + + x_octopus_input_LRConvRelDens = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LRConvRelDens" of type "float" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LRConvRelDens')) + + x_octopus_input_LRMaximumIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LRMaximumIter" of type "integer" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LRMaximumIter')) + + x_octopus_input_LRTolAdaptiveFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LRTolAdaptiveFactor" of type "float" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LRTolAdaptiveFactor')) + + x_octopus_input_LRTolFinalTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LRTolFinalTol" of type "float" in section "Linear + Response::Solver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LRTolFinalTol')) + + x_octopus_input_LRTolInitTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LRTolInitTol" of type "float" in section "Linear + Response::Solver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LRTolInitTol')) + + x_octopus_input_LRTolIterWindow = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "LRTolIterWindow" of type "float" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LRTolIterWindow')) + + x_octopus_input_LRTolScheme = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "LRTolScheme" of type "integer" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_LRTolScheme')) + + x_octopus_input_Lsize = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Lsize" of type "block" in section "Mesh::Simulation Box" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Lsize')) + + x_octopus_input_MagneticGaugeCorrection = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MagneticGaugeCorrection" of type "integer" in section + "Linear Response" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MagneticGaugeCorrection')) + + x_octopus_input_MainAxis = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MainAxis" of type "block" in section "Utilities::oct- + center-geom" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MainAxis')) + + x_octopus_input_MassScaling = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MassScaling" of type "block" in section "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MassScaling')) + + x_octopus_input_MaximumIterBerry = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MaximumIterBerry" of type "integer" in section + "SCF::Convergence" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MaximumIterBerry')) + + x_octopus_input_MaximumIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MaximumIter" of type "integer" in section + "SCF::Convergence" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MaximumIter')) + + x_octopus_input_MemoryLimit = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MemoryLimit" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MemoryLimit')) + + x_octopus_input_MeshBlockSize = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MeshBlockSize" of type "block" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MeshBlockSize')) + + x_octopus_input_MeshOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MeshOrder" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MeshOrder')) + + x_octopus_input_MeshPartitionDir = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MeshPartitionDir" of type "string" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MeshPartitionDir')) + + x_octopus_input_MeshPartitionPackage = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MeshPartitionPackage" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MeshPartitionPackage')) + + x_octopus_input_MeshPartitionRead = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "MeshPartitionRead" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MeshPartitionRead')) + + x_octopus_input_MeshPartitionStencil = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MeshPartitionStencil" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MeshPartitionStencil')) + + x_octopus_input_MeshPartitionVirtualSize = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MeshPartitionVirtualSize" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MeshPartitionVirtualSize')) + + x_octopus_input_MeshPartitionWrite = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "MeshPartitionWrite" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MeshPartitionWrite')) + + x_octopus_input_MeshPartition = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MeshPartition" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MeshPartition')) + + x_octopus_input_MeshUseTopology = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "MeshUseTopology" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MeshUseTopology')) + + x_octopus_input_MixField = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MixField" of type "integer" in section "SCF::Mixing" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MixField')) + + x_octopus_input_MixingPreconditioner = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "MixingPreconditioner" of type "logical" in section + "SCF::Mixing" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MixingPreconditioner')) + + x_octopus_input_MixingScheme = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MixingScheme" of type "integer" in section "SCF::Mixing" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MixingScheme')) + + x_octopus_input_Mixing = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "Mixing" of type "float" in section "SCF::Mixing" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Mixing')) + + x_octopus_input_MixInterval = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MixInterval" of type "integer" in section "SCF::Mixing" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MixInterval')) + + x_octopus_input_MixNumberSteps = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MixNumberSteps" of type "integer" in section + "SCF::Mixing" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MixNumberSteps')) + + x_octopus_input_MomentumTransfer = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MomentumTransfer" of type "block" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MomentumTransfer')) + + x_octopus_input_MoveIons = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "MoveIons" of type "logical" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MoveIons')) + + x_octopus_input_MPIDebugHook = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "MPIDebugHook" of type "logical" in section + "Execution::Debug" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MPIDebugHook')) + + x_octopus_input_MultigridLevels = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MultigridLevels" of type "integer" in section "Mesh" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MultigridLevels')) + + x_octopus_input_MultiResolutionArea = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MultiResolutionArea" of type "block" in section "Mesh" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MultiResolutionArea')) + + x_octopus_input_MultiResolutionInterpolationOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "MultiResolutionInterpolationOrder" of type "integer" in + section "Mesh" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_MultiResolutionInterpolationOrder')) + + x_octopus_input_NDimModelmb = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "NDimModelmb" of type "integer" in section + "States::ModelMB" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_NDimModelmb')) + + x_octopus_input_NFFTCutoff = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "NFFTCutoff" of type "integer" in section "Mesh::FFTs" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_NFFTCutoff')) + + x_octopus_input_NFFTGuruInterface = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "NFFTGuruInterface" of type "logical" in section + "Mesh::FFTs" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_NFFTGuruInterface')) + + x_octopus_input_NFFTOversampling = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "NFFTOversampling" of type "float" in section "Mesh::FFTs" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_NFFTOversampling')) + + x_octopus_input_NFFTPrecompute = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "NFFTPrecompute" of type "integer" in section "Mesh::FFTs" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_NFFTPrecompute')) + + x_octopus_input_NLOperatorCompactBoundaries = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "NLOperatorCompactBoundaries" of type "logical" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_NLOperatorCompactBoundaries')) + + x_octopus_input_NParticleModelmb = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "NParticleModelmb" of type "integer" in section + "States::ModelMB" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_NParticleModelmb')) + + x_octopus_input_NTypeParticleModelmb = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "NTypeParticleModelmb" of type "integer" in section + "States::ModelMB" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_NTypeParticleModelmb')) + + x_octopus_input_Occupations = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Occupations" of type "block" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Occupations')) + + x_octopus_input_OCTCheckGradient = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OCTCheckGradient" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTCheckGradient')) + + x_octopus_input_OCTClassicalTarget = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTClassicalTarget" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTClassicalTarget')) + + x_octopus_input_OCTControlFunctionOmegaMax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OCTControlFunctionOmegaMax" of type "float" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTControlFunctionOmegaMax')) + + x_octopus_input_OCTControlFunctionRepresentation = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTControlFunctionRepresentation" of type "integer" in + section "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTControlFunctionRepresentation')) + + x_octopus_input_OCTControlFunctionType = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTControlFunctionType" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTControlFunctionType')) + + x_octopus_input_OCTCurrentFunctional = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTCurrentFunctional" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTCurrentFunctional')) + + x_octopus_input_OCTCurrentWeight = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OCTCurrentWeight" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTCurrentWeight')) + + x_octopus_input_OCTDelta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OCTDelta" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTDelta')) + + x_octopus_input_OCTDirectStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OCTDirectStep" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTDirectStep')) + + x_octopus_input_OCTDoubleCheck = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "OCTDoubleCheck" of type "logical" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTDoubleCheck')) + + x_octopus_input_OCTDumpIntermediate = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "OCTDumpIntermediate" of type "logical" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTDumpIntermediate')) + + x_octopus_input_OCTEps = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OCTEps" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTEps')) + + x_octopus_input_OCTEta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OCTEta" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTEta')) + + x_octopus_input_OCTExcludedStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTExcludedStates" of type "string" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTExcludedStates')) + + x_octopus_input_OCTFilter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTFilter" of type "block" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTFilter')) + + x_octopus_input_OCTFixFluenceTo = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OCTFixFluenceTo" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTFixFluenceTo')) + + x_octopus_input_OCTFixInitialFluence = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "OCTFixInitialFluence" of type "logical" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTFixInitialFluence')) + + x_octopus_input_OCTHarmonicWeight = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTHarmonicWeight" of type "string" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTHarmonicWeight')) + + x_octopus_input_OCTInitialState = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTInitialState" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTInitialState')) + + x_octopus_input_OCTInitialTransformStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTInitialTransformStates" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTInitialTransformStates')) + + x_octopus_input_OCTInitialUserdefined = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTInitialUserdefined" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTInitialUserdefined')) + + x_octopus_input_OCTLaserEnvelope = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTLaserEnvelope" of type "block" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTLaserEnvelope')) + + x_octopus_input_OCTLocalTarget = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTLocalTarget" of type "string" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTLocalTarget')) + + x_octopus_input_OCTMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTMaxIter" of type "integer" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTMaxIter')) + + x_octopus_input_OCTMomentumDerivatives = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTMomentumDerivatives" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTMomentumDerivatives')) + + x_octopus_input_OCTNumberCheckPoints = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTNumberCheckPoints" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTNumberCheckPoints')) + + x_octopus_input_OCTOptimizeHarmonicSpectrum = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTOptimizeHarmonicSpectrum" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTOptimizeHarmonicSpectrum')) + + x_octopus_input_OCTPenalty = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OCTPenalty" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTPenalty')) + + x_octopus_input_OCTPositionDerivatives = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTPositionDerivatives" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTPositionDerivatives')) + + x_octopus_input_OCTRandomInitialGuess = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "OCTRandomInitialGuess" of type "logical" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTRandomInitialGuess')) + + x_octopus_input_OCTScheme = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTScheme" of type "integer" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTScheme')) + + x_octopus_input_OCTSpatialCurrWeight = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTSpatialCurrWeight" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTSpatialCurrWeight')) + + x_octopus_input_OCTStartIterCurrTg = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTStartIterCurrTg" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTStartIterCurrTg')) + + x_octopus_input_OCTTargetDensityFromState = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTTargetDensityFromState" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTTargetDensityFromState')) + + x_octopus_input_OCTTargetDensity = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTTargetDensity" of type "string" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTTargetDensity')) + + x_octopus_input_OCTTargetOperator = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTTargetOperator" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTTargetOperator')) + + x_octopus_input_OCTTargetSpin = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTTargetSpin" of type "block" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTTargetSpin')) + + x_octopus_input_OCTTargetTransformStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTTargetTransformStates" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTTargetTransformStates')) + + x_octopus_input_OCTTargetUserdefined = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTTargetUserdefined" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTTargetUserdefined')) + + x_octopus_input_OCTTdTarget = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTTdTarget" of type "block" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTTdTarget')) + + x_octopus_input_OCTVelocityDerivatives = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTVelocityDerivatives" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTVelocityDerivatives')) + + x_octopus_input_OCTVelocityTarget = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OCTVelocityTarget" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OCTVelocityTarget')) + + x_octopus_input_OEPLevel = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OEPLevel" of type "integer" in section "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OEPLevel')) + + x_octopus_input_OEPMixing = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OEPMixing" of type "float" in section "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OEPMixing')) + + x_octopus_input_OnlyUserDefinedInitialStates = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "OnlyUserDefinedInitialStates" of type "logical" in + section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OnlyUserDefinedInitialStates')) + + x_octopus_input_OpenCLBenchmark = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "OpenCLBenchmark" of type "logical" in section + "Execution::OpenCL" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OpenCLBenchmark')) + + x_octopus_input_OpenCLDevice = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OpenCLDevice" of type "integer" in section + "Execution::OpenCL" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OpenCLDevice')) + + x_octopus_input_OpenCLPlatform = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OpenCLPlatform" of type "integer" in section + "Execution::OpenCL" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OpenCLPlatform')) + + x_octopus_input_OpenSCADIsovalue = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "OpenSCADIsovalue" of type "float" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OpenSCADIsovalue')) + + x_octopus_input_OperateComplexSingle = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OperateComplexSingle" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OperateComplexSingle')) + + x_octopus_input_OperateComplex = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OperateComplex" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OperateComplex')) + + x_octopus_input_OperateDouble = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OperateDouble" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OperateDouble')) + + x_octopus_input_OperateOpenCL = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OperateOpenCL" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OperateOpenCL')) + + x_octopus_input_OperateSingle = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OperateSingle" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OperateSingle')) + + x_octopus_input_OutputBandsGnuplotMode = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "OutputBandsGnuplotMode" of type "logical" in section + "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OutputBandsGnuplotMode')) + + x_octopus_input_OutputBandsGraceMode = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "OutputBandsGraceMode" of type "logical" in section + "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OutputBandsGraceMode')) + + x_octopus_input_OutputDuringSCF = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "OutputDuringSCF" of type "logical" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OutputDuringSCF')) + + x_octopus_input_OutputFormat = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OutputFormat" of type "flag" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OutputFormat')) + + x_octopus_input_OutputInterval = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OutputInterval" of type "integer" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OutputInterval')) + + x_octopus_input_OutputIterDir = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OutputIterDir" of type "string" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OutputIterDir')) + + x_octopus_input_OutputMatrixElements = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OutputMatrixElements" of type "flag" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OutputMatrixElements')) + + x_octopus_input_OutputMEMultipoles = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OutputMEMultipoles" of type "integer" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OutputMEMultipoles')) + + x_octopus_input_OutputWfsNumber = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "OutputWfsNumber" of type "string" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_OutputWfsNumber')) + + x_octopus_input_Output = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Output" of type "flag" in section "Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Output')) + + x_octopus_input_ParallelizationNumberSlaves = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ParallelizationNumberSlaves" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ParallelizationNumberSlaves')) + + x_octopus_input_ParallelizationOfDerivatives = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ParallelizationOfDerivatives" of type "integer" in + section "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ParallelizationOfDerivatives')) + + x_octopus_input_ParallelizationPoissonAllNodes = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ParallelizationPoissonAllNodes" of type "logical" in + section "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ParallelizationPoissonAllNodes')) + + x_octopus_input_ParDomains = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ParDomains" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ParDomains')) + + x_octopus_input_ParKPoints = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ParKPoints" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ParKPoints')) + + x_octopus_input_ParOther = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ParOther" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ParOther')) + + x_octopus_input_ParStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ParStates" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ParStates')) + + x_octopus_input_ParticleMass = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ParticleMass" of type "float" in section "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ParticleMass')) + + x_octopus_input_PartitionPrint = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PartitionPrint" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PartitionPrint')) + + x_octopus_input_PCMCalcMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PCMCalcMethod" of type "integer" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMCalcMethod')) + + x_octopus_input_PCMCalculation = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PCMCalculation" of type "logical" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMCalculation')) + + x_octopus_input_PCMCavity = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PCMCavity" of type "string" in section "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMCavity')) + + x_octopus_input_PCMChargeSmearNN = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PCMChargeSmearNN" of type "integer" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMChargeSmearNN')) + + x_octopus_input_PCMDynamicEpsilon = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PCMDynamicEpsilon" of type "float" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMDynamicEpsilon')) + + x_octopus_input_PCMGamessBenchmark = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PCMGamessBenchmark" of type "logical" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMGamessBenchmark')) + + x_octopus_input_PCMQtotTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PCMQtotTol" of type "float" in section "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMQtotTol')) + + x_octopus_input_PCMRadiusScaling = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PCMRadiusScaling" of type "float" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMRadiusScaling')) + + x_octopus_input_PCMRenormCharges = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PCMRenormCharges" of type "logical" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMRenormCharges')) + + x_octopus_input_PCMSmearingFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PCMSmearingFactor" of type "float" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMSmearingFactor')) + + x_octopus_input_PCMSpheresOnH = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PCMSpheresOnH" of type "logical" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMSpheresOnH')) + + x_octopus_input_PCMStaticEpsilon = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PCMStaticEpsilon" of type "float" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMStaticEpsilon')) + + x_octopus_input_PCMTessSubdivider = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PCMTessSubdivider" of type "integer" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMTessSubdivider')) + + x_octopus_input_PCMUpdateIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PCMUpdateIter" of type "integer" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMUpdateIter')) + + x_octopus_input_PCMVdWRadii = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PCMVdWRadii" of type "integer" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PCMVdWRadii')) + + x_octopus_input_PDBClassical = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PDBClassical" of type "string" in section + "System::Coordinates" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PDBClassical')) + + x_octopus_input_PDBCoordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PDBCoordinates" of type "string" in section + "System::Coordinates" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PDBCoordinates')) + + x_octopus_input_PDBVelocities = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PDBVelocities" of type "string" in section + "System::Velocities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PDBVelocities')) + + x_octopus_input_PeriodicDimensions = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PeriodicDimensions" of type "integer" in section "System" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PeriodicDimensions')) + + x_octopus_input_PES_Flux_ARPES_grid = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PES_Flux_ARPES_grid" of type "logical" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_ARPES_grid')) + + x_octopus_input_PES_Flux_AvoidAB = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PES_Flux_AvoidAB" of type "logical" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_AvoidAB')) + + x_octopus_input_PES_Flux_BZones = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_BZones" of type "block" in section "Time- + Dependent" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_BZones')) + + x_octopus_input_PES_Flux_DeltaK = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PES_Flux_DeltaK" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_DeltaK')) + + x_octopus_input_PES_Flux_EnergyGrid = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_EnergyGrid" of type "block" in section "Time- + Dependent" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_EnergyGrid')) + + x_octopus_input_PES_Flux_Gpoint_Upsample = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_Gpoint_Upsample" of type "integer" in section + "Time-Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_Gpoint_Upsample')) + + x_octopus_input_PES_Flux_Kmax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PES_Flux_Kmax" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_Kmax')) + + x_octopus_input_PES_Flux_Lmax = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_Lmax" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_Lmax')) + + x_octopus_input_PES_Flux_Lsize = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_Lsize" of type "block" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_Lsize')) + + x_octopus_input_PES_Flux_Offset = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_Offset" of type "block" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_Offset')) + + x_octopus_input_PES_Flux_Radius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PES_Flux_Radius" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_Radius')) + + x_octopus_input_PES_Flux_Shape = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_Shape" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_Shape')) + + x_octopus_input_PES_Flux_StepsPhiK = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_StepsPhiK" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_StepsPhiK')) + + x_octopus_input_PES_Flux_StepsPhiR = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_StepsPhiR" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_StepsPhiR')) + + x_octopus_input_PES_Flux_StepsThetaK = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_StepsThetaK" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_StepsThetaK')) + + x_octopus_input_PES_Flux_StepsThetaR = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_Flux_StepsThetaR" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_StepsThetaR')) + + x_octopus_input_PES_Flux_UseMemory = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PES_Flux_UseMemory" of type "logical" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_Flux_UseMemory')) + + x_octopus_input_PES_spm_DeltaOmega = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PES_spm_DeltaOmega" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_spm_DeltaOmega')) + + x_octopus_input_PES_spm_OmegaMax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PES_spm_OmegaMax" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_spm_OmegaMax')) + + x_octopus_input_PES_spm_points = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_spm_points" of type "block" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_spm_points')) + + x_octopus_input_PES_spm_Radius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PES_spm_Radius" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_spm_Radius')) + + x_octopus_input_PES_spm_recipe = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_spm_recipe" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_spm_recipe')) + + x_octopus_input_PES_spm_StepsPhiR = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_spm_StepsPhiR" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_spm_StepsPhiR')) + + x_octopus_input_PES_spm_StepsThetaR = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PES_spm_StepsThetaR" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PES_spm_StepsThetaR')) + + x_octopus_input_PESMask2PEnlargeFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PESMask2PEnlargeFactor" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMask2PEnlargeFactor')) + + x_octopus_input_PESMaskEnlargeFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PESMaskEnlargeFactor" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMaskEnlargeFactor')) + + x_octopus_input_PESMaskFilterCutOff = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PESMaskFilterCutOff" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMaskFilterCutOff')) + + x_octopus_input_PESMaskIncludePsiA = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PESMaskIncludePsiA" of type "logical" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMaskIncludePsiA')) + + x_octopus_input_PESMaskMode = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PESMaskMode" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMaskMode')) + + x_octopus_input_PESMaskPlaneWaveProjection = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PESMaskPlaneWaveProjection" of type "integer" in section + "Time-Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMaskPlaneWaveProjection')) + + x_octopus_input_PESMaskShape = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PESMaskShape" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMaskShape')) + + x_octopus_input_PESMaskSize = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PESMaskSize" of type "block" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMaskSize')) + + x_octopus_input_PESMaskSpectEnergyMax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PESMaskSpectEnergyMax" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMaskSpectEnergyMax')) + + x_octopus_input_PESMaskSpectEnergyStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PESMaskSpectEnergyStep" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMaskSpectEnergyStep')) + + x_octopus_input_PESMaskStartTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PESMaskStartTime" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PESMaskStartTime')) + + x_octopus_input_PhotoelectronSpectrumOutput = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PhotoelectronSpectrumOutput" of type "flag" in section + "Utilities::oct-photoelectron_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PhotoelectronSpectrumOutput')) + + x_octopus_input_PhotoelectronSpectrumResolveStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PhotoelectronSpectrumResolveStates" of type "block" in + section "Utilities::oct-photoelectron_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PhotoelectronSpectrumResolveStates')) + + x_octopus_input_PhotoElectronSpectrum = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PhotoElectronSpectrum" of type "integer" in section + "Time-Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PhotoElectronSpectrum')) + + x_octopus_input_PNFFTCutoff = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PNFFTCutoff" of type "integer" in section "Mesh::FFTs" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PNFFTCutoff')) + + x_octopus_input_PNFFTOversampling = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PNFFTOversampling" of type "float" in section + "Mesh::FFTs" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PNFFTOversampling')) + + x_octopus_input_Poisson1DSoftCoulombParam = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "Poisson1DSoftCoulombParam" of type "float" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Poisson1DSoftCoulombParam')) + + x_octopus_input_PoissonCutoffRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PoissonCutoffRadius" of type "float" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonCutoffRadius')) + + x_octopus_input_PoissonFFTKernel = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonFFTKernel" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonFFTKernel')) + + x_octopus_input_PoissonSolverBoundaries = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonSolverBoundaries" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverBoundaries')) + + x_octopus_input_PoissonSolverISFParallelData = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PoissonSolverISFParallelData" of type "logical" in + section "Hamiltonian::Poisson::ISF" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverISFParallelData')) + + x_octopus_input_PoissonSolverMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonSolverMaxIter" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverMaxIter')) + + x_octopus_input_PoissonSolverMaxMultipole = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonSolverMaxMultipole" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverMaxMultipole')) + + x_octopus_input_PoissonSolverMGMaxCycles = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonSolverMGMaxCycles" of type "integer" in section + "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverMGMaxCycles')) + + x_octopus_input_PoissonSolverMGPostsmoothingSteps = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonSolverMGPostsmoothingSteps" of type "integer" in + section "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverMGPostsmoothingSteps')) + + x_octopus_input_PoissonSolverMGPresmoothingSteps = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonSolverMGPresmoothingSteps" of type "integer" in + section "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverMGPresmoothingSteps')) + + x_octopus_input_PoissonSolverMGRelaxationFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PoissonSolverMGRelaxationFactor" of type "float" in + section "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverMGRelaxationFactor')) + + x_octopus_input_PoissonSolverMGRelaxationMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonSolverMGRelaxationMethod" of type "integer" in + section "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverMGRelaxationMethod')) + + x_octopus_input_PoissonSolverMGRestrictionMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonSolverMGRestrictionMethod" of type "integer" in + section "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverMGRestrictionMethod')) + + x_octopus_input_PoissonSolverNodes = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonSolverNodes" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverNodes')) + + x_octopus_input_PoissonSolverThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PoissonSolverThreshold" of type "float" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolverThreshold')) + + x_octopus_input_PoissonSolver = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PoissonSolver" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PoissonSolver')) + + x_octopus_input_PreconditionerFilterFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PreconditionerFilterFactor" of type "float" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PreconditionerFilterFactor')) + + x_octopus_input_Preconditioner = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Preconditioner" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Preconditioner')) + + x_octopus_input_Preorthogonalization = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "Preorthogonalization" of type "logical" in section + "Linear Response::Sternheimer" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Preorthogonalization')) + + x_octopus_input_ProfilingAllNodes = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ProfilingAllNodes" of type "logical" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ProfilingAllNodes')) + + x_octopus_input_ProfilingMode = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ProfilingMode" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ProfilingMode')) + + x_octopus_input_PropagationSpectrumDampFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PropagationSpectrumDampFactor" of type "float" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PropagationSpectrumDampFactor')) + + x_octopus_input_PropagationSpectrumDampMode = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PropagationSpectrumDampMode" of type "integer" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PropagationSpectrumDampMode')) + + x_octopus_input_PropagationSpectrumEndTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PropagationSpectrumEndTime" of type "float" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PropagationSpectrumEndTime')) + + x_octopus_input_PropagationSpectrumEnergyStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PropagationSpectrumEnergyStep" of type "float" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PropagationSpectrumEnergyStep')) + + x_octopus_input_PropagationSpectrumMaxEnergy = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PropagationSpectrumMaxEnergy" of type "float" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PropagationSpectrumMaxEnergy')) + + x_octopus_input_PropagationSpectrumSigmaDiagonalization = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "PropagationSpectrumSigmaDiagonalization" of type + "logical" in section "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PropagationSpectrumSigmaDiagonalization')) + + x_octopus_input_PropagationSpectrumStartTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "PropagationSpectrumStartTime" of type "float" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PropagationSpectrumStartTime')) + + x_octopus_input_PropagationSpectrumTransform = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PropagationSpectrumTransform" of type "integer" in + section "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PropagationSpectrumTransform')) + + x_octopus_input_PropagationSpectrumType = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PropagationSpectrumType" of type "integer" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PropagationSpectrumType')) + + x_octopus_input_PseudopotentialSet = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "PseudopotentialSet" of type "integer" in section + "System::Species" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_PseudopotentialSet')) + + x_octopus_input_Radius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "Radius" of type "float" in section "Mesh::Simulation Box" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Radius')) + + x_octopus_input_RandomVelocityTemp = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "RandomVelocityTemp" of type "float" in section + "System::Velocities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RandomVelocityTemp')) + + x_octopus_input_RashbaSpinOrbitCoupling = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "RashbaSpinOrbitCoupling" of type "float" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RashbaSpinOrbitCoupling')) + + x_octopus_input_RDMConvEner = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "RDMConvEner" of type "float" in section "SCF::RDMFT" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RDMConvEner')) + + x_octopus_input_RDMTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "RDMTolerance" of type "float" in section "SCF::RDMFT" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RDMTolerance')) + + x_octopus_input_RecalculateGSDuringEvolution = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "RecalculateGSDuringEvolution" of type "logical" in + section "Time-Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RecalculateGSDuringEvolution')) + + x_octopus_input_ReducedCoordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ReducedCoordinates" of type "block" in section + "System::Coordinates" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ReducedCoordinates')) + + x_octopus_input_RelativisticCorrection = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "RelativisticCorrection" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RelativisticCorrection')) + + x_octopus_input_ReportMemory = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ReportMemory" of type "logical" in section + "Execution::Debug" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ReportMemory')) + + x_octopus_input_ResponseMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "ResponseMethod" of type "integer" in section "Linear + Response" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ResponseMethod')) + + x_octopus_input_RestartFixedOccupations = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "RestartFixedOccupations" of type "logical" in section + "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RestartFixedOccupations')) + + x_octopus_input_RestartOptions = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "RestartOptions" of type "block" in section + "Execution::IO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RestartOptions')) + + x_octopus_input_RestartReorderOccs = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "RestartReorderOccs" of type "logical" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RestartReorderOccs')) + + x_octopus_input_RestartWriteInterval = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "RestartWriteInterval" of type "integer" in section + "Execution::IO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RestartWriteInterval')) + + x_octopus_input_RestartWrite = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "RestartWrite" of type "logical" in section + "Execution::IO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RestartWrite')) + + x_octopus_input_RootSolverAbsTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "RootSolverAbsTolerance" of type "float" in section + "Math::RootSolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RootSolverAbsTolerance')) + + x_octopus_input_RootSolverHavePolynomial = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "RootSolverHavePolynomial" of type "logical" in section + "Math::RootSolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RootSolverHavePolynomial')) + + x_octopus_input_RootSolverMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "RootSolverMaxIter" of type "integer" in section + "Math::RootSolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RootSolverMaxIter')) + + x_octopus_input_RootSolverRelTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "RootSolverRelTolerance" of type "float" in section + "Math::RootSolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RootSolverRelTolerance')) + + x_octopus_input_RootSolverWSRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "RootSolverWSRadius" of type "float" in section + "Math::RootSolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RootSolverWSRadius')) + + x_octopus_input_RootSolver = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "RootSolver" of type "integer" in section + "Math::RootSolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_RootSolver')) + + x_octopus_input_ScaLAPACKCompatible = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "ScaLAPACKCompatible" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ScaLAPACKCompatible')) + + x_octopus_input_SCDM_EXX = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SCDM_EXX" of type "logical" in section "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SCDM_EXX')) + + x_octopus_input_SCDM_verbose = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SCDM_verbose" of type "logical" in section "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SCDM_verbose')) + + x_octopus_input_SCDMCutoffRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "SCDMCutoffRadius" of type "float" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SCDMCutoffRadius')) + + x_octopus_input_SCFCalculateDipole = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SCFCalculateDipole" of type "logical" in section "SCF" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SCFCalculateDipole')) + + x_octopus_input_SCFCalculateForces = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SCFCalculateForces" of type "logical" in section "SCF" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SCFCalculateForces')) + + x_octopus_input_SCFCalculatePartialCharges = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SCFCalculatePartialCharges" of type "logical" in section + "SCF" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SCFCalculatePartialCharges')) + + x_octopus_input_SCFinLCAO = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SCFinLCAO" of type "logical" in section "SCF" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SCFinLCAO')) + + x_octopus_input_SICCorrection = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SICCorrection" of type "integer" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SICCorrection')) + + x_octopus_input_SmearingFunction = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SmearingFunction" of type "integer" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SmearingFunction')) + + x_octopus_input_SmearingMPOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SmearingMPOrder" of type "integer" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SmearingMPOrder')) + + x_octopus_input_Smearing = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "Smearing" of type "float" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Smearing')) + + x_octopus_input_SOStrength = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "SOStrength" of type "float" in section "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SOStrength')) + + x_octopus_input_Spacing = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "Spacing" of type "float" in section "Mesh" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Spacing')) + + x_octopus_input_SPARSKITAbsTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "SPARSKITAbsTolerance" of type "float" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SPARSKITAbsTolerance')) + + x_octopus_input_SPARSKITIterOut = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SPARSKITIterOut" of type "integer" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SPARSKITIterOut')) + + x_octopus_input_SPARSKITKrylovSubspaceSize = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SPARSKITKrylovSubspaceSize" of type "integer" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SPARSKITKrylovSubspaceSize')) + + x_octopus_input_SPARSKITMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SPARSKITMaxIter" of type "integer" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SPARSKITMaxIter')) + + x_octopus_input_SPARSKITRelTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "SPARSKITRelTolerance" of type "float" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SPARSKITRelTolerance')) + + x_octopus_input_SPARSKITSolver = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SPARSKITSolver" of type "integer" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SPARSKITSolver')) + + x_octopus_input_SPARSKITVerboseSolver = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SPARSKITVerboseSolver" of type "logical" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SPARSKITVerboseSolver')) + + x_octopus_input_SpeciesProjectorSphereThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "SpeciesProjectorSphereThreshold" of type "float" in + section "System::Species" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SpeciesProjectorSphereThreshold')) + + x_octopus_input_SpeciesTimeDependent = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SpeciesTimeDependent" of type "logical" in section + "System::Species" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SpeciesTimeDependent')) + + x_octopus_input_Species = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Species" of type "block" in section "System::Species" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Species')) + + x_octopus_input_SpectrumMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SpectrumMethod" of type "integer" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SpectrumMethod')) + + x_octopus_input_SpectrumSignalNoise = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "SpectrumSignalNoise" of type "float" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SpectrumSignalNoise')) + + x_octopus_input_SpinComponents = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SpinComponents" of type "integer" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SpinComponents')) + + x_octopus_input_Splines = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Splines" of type "integer" in section "Execution" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Splines')) + + x_octopus_input_StatesBlockSize = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "StatesBlockSize" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_StatesBlockSize')) + + x_octopus_input_StatesCLDeviceMemory = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "StatesCLDeviceMemory" of type "float" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_StatesCLDeviceMemory')) + + x_octopus_input_StatesOrthogonalization = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "StatesOrthogonalization" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_StatesOrthogonalization')) + + x_octopus_input_StatesPack = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "StatesPack" of type "logical" in section + "Execution::Optimization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_StatesPack')) + + x_octopus_input_StaticElectricField = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "StaticElectricField" of type "block" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_StaticElectricField')) + + x_octopus_input_StaticMagneticField2DGauge = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "StaticMagneticField2DGauge" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_StaticMagneticField2DGauge')) + + x_octopus_input_StaticMagneticField = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "StaticMagneticField" of type "block" in section + "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_StaticMagneticField')) + + x_octopus_input_stderr = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "stderr" of type "string" in section "Execution::IO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_stderr')) + + x_octopus_input_stdout = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "stdout" of type "string" in section "Execution::IO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_stdout')) + + x_octopus_input_SubspaceDiagonalization = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SubspaceDiagonalization" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SubspaceDiagonalization')) + + x_octopus_input_SubSystemCoordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SubSystemCoordinates" of type "block" in section + "System::Subsystems" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SubSystemCoordinates')) + + x_octopus_input_SubSystems = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SubSystems" of type "block" in section + "System::Subsystems" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SubSystems')) + + x_octopus_input_SymmetriesCompute = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SymmetriesCompute" of type "logical" in section + "Execution::Symmetries" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SymmetriesCompute')) + + x_octopus_input_SymmetrizeDensity = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SymmetrizeDensity" of type "logical" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SymmetrizeDensity')) + + x_octopus_input_SymmetrizeDynamicalMatrix = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "SymmetrizeDynamicalMatrix" of type "logical" in section + "Linear Response::Vibrational Modes" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SymmetrizeDynamicalMatrix')) + + x_octopus_input_SymmetryBreakDir = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "SymmetryBreakDir" of type "block" in section + "Mesh::Simulation Box" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_SymmetryBreakDir')) + + x_octopus_input_TDDeltaKickTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "TDDeltaKickTime" of type "float" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDDeltaKickTime')) + + x_octopus_input_TDDeltaStrengthMode = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDDeltaStrengthMode" of type "integer" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDDeltaStrengthMode')) + + x_octopus_input_TDDeltaStrength = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "TDDeltaStrength" of type "float" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDDeltaStrength')) + + x_octopus_input_TDDeltaUserDefined = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDDeltaUserDefined" of type "string" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDDeltaUserDefined')) + + x_octopus_input_TDDynamics = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDDynamics" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDDynamics')) + + x_octopus_input_TDEnergyUpdateIter = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDEnergyUpdateIter" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDEnergyUpdateIter')) + + x_octopus_input_TDExcitedStatesToProject = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDExcitedStatesToProject" of type "block" in section + "Time-Dependent::TD Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDExcitedStatesToProject')) + + x_octopus_input_TDExponentialMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDExponentialMethod" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDExponentialMethod')) + + x_octopus_input_TDExpOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDExpOrder" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDExpOrder')) + + x_octopus_input_TDExternalFields = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDExternalFields" of type "block" in section "Time- + Dependent" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDExternalFields')) + + x_octopus_input_TDFloquetDimension = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDFloquetDimension" of type "integer" in section "Time- + Dependent::TD Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDFloquetDimension')) + + x_octopus_input_TDFloquetFrequency = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "TDFloquetFrequency" of type "float" in section "Time- + Dependent::TD Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDFloquetFrequency')) + + x_octopus_input_TDFloquetSample = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDFloquetSample" of type "integer" in section "Time- + Dependent::TD Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDFloquetSample')) + + x_octopus_input_TDFreezeHXC = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "TDFreezeHXC" of type "logical" in section "Time- + Dependent" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDFreezeHXC')) + + x_octopus_input_TDFreezeOrbitals = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDFreezeOrbitals" of type "integer" in section "Time- + Dependent" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDFreezeOrbitals')) + + x_octopus_input_TDFunctions = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDFunctions" of type "block" in section "Time-Dependent" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDFunctions')) + + x_octopus_input_TDGlobalForce = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDGlobalForce" of type "string" in section "Time- + Dependent" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDGlobalForce')) + + x_octopus_input_TDIonicTimeScale = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "TDIonicTimeScale" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDIonicTimeScale')) + + x_octopus_input_TDKickFunction = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDKickFunction" of type "block" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDKickFunction')) + + x_octopus_input_TDLanczosTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "TDLanczosTol" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDLanczosTol')) + + x_octopus_input_TDMaxSteps = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDMaxSteps" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDMaxSteps')) + + x_octopus_input_TDMomentumTransfer = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDMomentumTransfer" of type "block" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDMomentumTransfer')) + + x_octopus_input_TDMultipoleLmax = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDMultipoleLmax" of type "integer" in section "Time- + Dependent::TD Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDMultipoleLmax')) + + x_octopus_input_TDOutput = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDOutput" of type "flag" in section "Time-Dependent::TD + Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDOutput')) + + x_octopus_input_TDPolarizationDirection = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDPolarizationDirection" of type "integer" in section + "Time-Dependent::Response::Dipole" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDPolarizationDirection')) + + x_octopus_input_TDPolarizationEquivAxes = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDPolarizationEquivAxes" of type "integer" in section + "Time-Dependent::Response::Dipole" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDPolarizationEquivAxes')) + + x_octopus_input_TDPolarizationWprime = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDPolarizationWprime" of type "block" in section "Time- + Dependent::Response::Dipole" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDPolarizationWprime')) + + x_octopus_input_TDPolarization = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDPolarization" of type "block" in section "Time- + Dependent::Response::Dipole" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDPolarization')) + + x_octopus_input_TDProjStateStart = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDProjStateStart" of type "integer" in section "Time- + Dependent::TD Output" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDProjStateStart')) + + x_octopus_input_TDPropagationTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "TDPropagationTime" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDPropagationTime')) + + x_octopus_input_TDPropagator = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDPropagator" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDPropagator')) + + x_octopus_input_TDSCFThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "TDSCFThreshold" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDSCFThreshold')) + + x_octopus_input_TDStepsWithSelfConsistency = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TDStepsWithSelfConsistency" of type "integer" in section + "Time-Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDStepsWithSelfConsistency')) + + x_octopus_input_TDTimeStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "TDTimeStep" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TDTimeStep')) + + x_octopus_input_TemperatureFunction = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TemperatureFunction" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TemperatureFunction')) + + x_octopus_input_TestMaxBlockSize = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TestMaxBlockSize" of type "integer" in section + "Utilities::oct-test" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TestMaxBlockSize')) + + x_octopus_input_TestMinBlockSize = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TestMinBlockSize" of type "integer" in section + "Utilities::oct-test" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TestMinBlockSize')) + + x_octopus_input_TestMode = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TestMode" of type "integer" in section "Utilities::oct- + test" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TestMode')) + + x_octopus_input_TestRepetitions = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TestRepetitions" of type "integer" in section + "Utilities::oct-test" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TestRepetitions')) + + x_octopus_input_TestType = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TestType" of type "integer" in section "Utilities::oct- + test" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TestType')) + + x_octopus_input_TheoryLevel = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TheoryLevel" of type "integer" in section "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TheoryLevel')) + + x_octopus_input_ThermostatMass = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "ThermostatMass" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_ThermostatMass')) + + x_octopus_input_Thermostat = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Thermostat" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Thermostat')) + + x_octopus_input_TimeZero = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "TimeZero" of type "logical" in section "Hamiltonian" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TimeZero')) + + x_octopus_input_TnaddFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "TnaddFactor" of type "float" in section + "Hamiltonian::Subsystems" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TnaddFactor')) + + x_octopus_input_TnaddFunctional = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TnaddFunctional" of type "integer" in section + "Hamiltonian::Subsystems" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TnaddFunctional')) + + x_octopus_input_TnaddPolarized = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "TnaddPolarized" of type "logical" in section + "Hamiltonian::Subsystems" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TnaddPolarized')) + + x_octopus_input_TotalStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TotalStates" of type "integer" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TotalStates')) + + x_octopus_input_TransformStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "TransformStates" of type "block" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_TransformStates')) + + x_octopus_input_UnitsInput = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "UnitsInput" of type "integer" in section + "Execution::Units" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_UnitsInput')) + + x_octopus_input_UnitsOutput = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "UnitsOutput" of type "integer" in section + "Execution::Units" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_UnitsOutput')) + + x_octopus_input_UnitsXYZFiles = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "UnitsXYZFiles" of type "integer" in section + "Execution::Units" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_UnitsXYZFiles')) + + x_octopus_input_Units = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Units" of type "integer" in section "Execution::Units" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Units')) + + x_octopus_input_UnoccShowOccStates = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "UnoccShowOccStates" of type "logical" in section + "Calculation Modes::Unoccupied States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_UnoccShowOccStates')) + + x_octopus_input_UseFineMesh = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "UseFineMesh" of type "logical" in section "Mesh" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_UseFineMesh')) + + x_octopus_input_UserDefinedStates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "UserDefinedStates" of type "block" in section "States" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_UserDefinedStates')) + + x_octopus_input_VDWCorrection = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "VDWCorrection" of type "integer" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_VDWCorrection')) + + x_octopus_input_vdWNPoints = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "vdWNPoints" of type "integer" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_vdWNPoints')) + + x_octopus_input_VDWSelfConsistent = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "VDWSelfConsistent" of type "logical" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_VDWSelfConsistent')) + + x_octopus_input_Velocities = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "Velocities" of type "block" in section + "System::Velocities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Velocities')) + + x_octopus_input_VibrationalSpectrumTimeStepFactor = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "VibrationalSpectrumTimeStepFactor" of type "integer" in + section "Utilities::oct-vibrational_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_VibrationalSpectrumTimeStepFactor')) + + x_octopus_input_VibrationalSpectrumTime = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "VibrationalSpectrumTime" of type "integer" in section + "Utilities::oct-vibrational_spectrum" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_VibrationalSpectrumTime')) + + x_octopus_input_WatterstromODESolverNSteps = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "WatterstromODESolverNSteps" of type "integer" in section + "Math::RootSolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_WatterstromODESolverNSteps')) + + x_octopus_input_WatterstromODESolver = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "WatterstromODESolver" of type "integer" in section + "Math::RootSolver" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_WatterstromODESolver')) + + x_octopus_input_WorkDir = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "WorkDir" of type "string" in section "Execution::IO" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_WorkDir')) + + x_octopus_input_Xalpha = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "Xalpha" of type "float" in section "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Xalpha')) + + x_octopus_input_XCDensityCorrectionCutoff = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "XCDensityCorrectionCutoff" of type "float" in section + "Hamiltonian::XC::DensityCorrection" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XCDensityCorrectionCutoff')) + + x_octopus_input_XCDensityCorrectionMinimum = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "XCDensityCorrectionMinimum" of type "logical" in section + "Hamiltonian::XC::DensityCorrection" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XCDensityCorrectionMinimum')) + + x_octopus_input_XCDensityCorrectionNormalize = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "XCDensityCorrectionNormalize" of type "logical" in + section "Hamiltonian::XC::DensityCorrection" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XCDensityCorrectionNormalize')) + + x_octopus_input_XCDensityCorrectionOptimize = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "XCDensityCorrectionOptimize" of type "logical" in section + "Hamiltonian::XC::DensityCorrection" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XCDensityCorrectionOptimize')) + + x_octopus_input_XCDensityCorrection = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "XCDensityCorrection" of type "integer" in section + "Hamiltonian::XC::DensityCorrection" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XCDensityCorrection')) + + x_octopus_input_XCFunctional = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "XCFunctional" of type "integer" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XCFunctional')) + + x_octopus_input_XCKernelLRCAlpha = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "XCKernelLRCAlpha" of type "float" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XCKernelLRCAlpha')) + + x_octopus_input_XCKernel = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "XCKernel" of type "integer" in section "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XCKernel')) + + x_octopus_input_XCParallel = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "XCParallel" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XCParallel')) + + x_octopus_input_XCUseGaugeIndependentKED = Quantity( + type=bool, + shape=[], + description=''' + Octopus input parameter "XCUseGaugeIndependentKED" of type "logical" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XCUseGaugeIndependentKED')) + + x_octopus_input_Xlength = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus input parameter "Xlength" of type "float" in section "Mesh::Simulation + Box" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_Xlength')) + + x_octopus_input_XSFCoordinatesAnimStep = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "XSFCoordinatesAnimStep" of type "integer" in section + "System::Coordinates" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XSFCoordinatesAnimStep')) + + x_octopus_input_XSFCoordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "XSFCoordinates" of type "string" in section + "System::Coordinates" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XSFCoordinates')) + + x_octopus_input_XSFVelocities = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "XSFVelocities" of type "string" in section + "System::Velocities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XSFVelocities')) + + x_octopus_input_XYZCoordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "XYZCoordinates" of type "string" in section + "System::Coordinates" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XYZCoordinates')) + + x_octopus_input_XYZVelocities = Quantity( + type=str, + shape=[], + description=''' + Octopus input parameter "XYZVelocities" of type "string" in section + "System::Velocities" + ''', + categories=[x_octopus_input], + a_legacy=LegacyDefinition(name='x_octopus_input_XYZVelocities')) + + x_octopus_parserlog_ABCapHeight = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ABCapHeight" of type "float" in section "Time- + Dependent::Absorbing Boundaries" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ABCapHeight')) + + x_octopus_parserlog_ABShape = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ABShape" of type "block" in section "Time- + Dependent::Absorbing Boundaries" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ABShape')) + + x_octopus_parserlog_AbsorbingBoundaries = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "AbsorbingBoundaries" of type "flag" in section "Time- + Dependent::Absorbing Boundaries" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_AbsorbingBoundaries')) + + x_octopus_parserlog_ABWidth = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ABWidth" of type "float" in section "Time- + Dependent::Absorbing Boundaries" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ABWidth')) + + x_octopus_parserlog_AlphaFMM = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "AlphaFMM" of type "float" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_AlphaFMM')) + + x_octopus_parserlog_AnimationMultiFiles = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "AnimationMultiFiles" of type "logical" in section + "Utilities::oct-xyz-anim" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_AnimationMultiFiles')) + + x_octopus_parserlog_AnimationSampling = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "AnimationSampling" of type "integer" in section + "Utilities::oct-xyz-anim" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_AnimationSampling')) + + x_octopus_parserlog_ArpackInitialTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ArpackInitialTolerance" of type "float" in section + "SCF::Eigensolver::ARPACK" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ArpackInitialTolerance')) + + x_octopus_parserlog_AtomsMagnetDirection = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "AtomsMagnetDirection" of type "block" in section + "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_AtomsMagnetDirection')) + + x_octopus_parserlog_AxisType = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "AxisType" of type "integer" in section "Utilities::oct- + center-geom" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_AxisType')) + + x_octopus_parserlog_BerkeleyGW_CalcDipoleMtxels = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_CalcDipoleMtxels" of type "logical" in + section "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_CalcDipoleMtxels')) + + x_octopus_parserlog_BerkeleyGW_CalcExchange = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_CalcExchange" of type "logical" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_CalcExchange')) + + x_octopus_parserlog_BerkeleyGW_NumberBands = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_NumberBands" of type "integer" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_NumberBands')) + + x_octopus_parserlog_BerkeleyGW_VmtxelNumCondBands = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_VmtxelNumCondBands" of type "integer" in + section "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_VmtxelNumCondBands')) + + x_octopus_parserlog_BerkeleyGW_VmtxelNumValBands = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_VmtxelNumValBands" of type "integer" in + section "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_VmtxelNumValBands')) + + x_octopus_parserlog_BerkeleyGW_VmtxelPolarization = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_VmtxelPolarization" of type "block" in + section "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_VmtxelPolarization')) + + x_octopus_parserlog_BerkeleyGW_Vxc_diag_nmax = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_Vxc_diag_nmax" of type "integer" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_Vxc_diag_nmax')) + + x_octopus_parserlog_BerkeleyGW_Vxc_diag_nmin = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_Vxc_diag_nmin" of type "integer" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_Vxc_diag_nmin')) + + x_octopus_parserlog_BerkeleyGW_Vxc_offdiag_nmax = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_Vxc_offdiag_nmax" of type "integer" in + section "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_Vxc_offdiag_nmax')) + + x_octopus_parserlog_BerkeleyGW_Vxc_offdiag_nmin = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_Vxc_offdiag_nmin" of type "integer" in + section "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_Vxc_offdiag_nmin')) + + x_octopus_parserlog_BerkeleyGW_WFN_filename = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BerkeleyGW_WFN_filename" of type "string" in section + "Output::BerkeleyGW" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BerkeleyGW_WFN_filename')) + + x_octopus_parserlog_BornChargeSumRuleCorrection = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "BornChargeSumRuleCorrection" of type "logical" in + section "Linear Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BornChargeSumRuleCorrection')) + + x_octopus_parserlog_BoxShapeImage = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BoxShapeImage" of type "string" in section + "Mesh::Simulation Box" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BoxShapeImage')) + + x_octopus_parserlog_BoxShapeUsDef = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BoxShapeUsDef" of type "string" in section + "Mesh::Simulation Box" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BoxShapeUsDef')) + + x_octopus_parserlog_BoxShape = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "BoxShape" of type "integer" in section "Mesh::Simulation + Box" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_BoxShape')) + + x_octopus_parserlog_CalcEigenvalues = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "CalcEigenvalues" of type "logical" in section "SCF" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CalcEigenvalues')) + + x_octopus_parserlog_CalcInfrared = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "CalcInfrared" of type "logical" in section "Linear + Response::Vibrational Modes" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CalcInfrared')) + + x_octopus_parserlog_CalcNormalModeWfs = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "CalcNormalModeWfs" of type "logical" in section "Linear + Response::Vibrational Modes" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CalcNormalModeWfs')) + + x_octopus_parserlog_CalculateSelfInducedMagneticField = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "CalculateSelfInducedMagneticField" of type "logical" in + section "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CalculateSelfInducedMagneticField')) + + x_octopus_parserlog_CalculationMode = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "CalculationMode" of type "integer" in section + "Calculation Modes" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CalculationMode')) + + x_octopus_parserlog_CasidaCalcForcesKernel = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "CasidaCalcForcesKernel" of type "logical" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaCalcForcesKernel')) + + x_octopus_parserlog_CasidaCalcForcesSCF = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "CasidaCalcForcesSCF" of type "logical" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaCalcForcesSCF')) + + x_octopus_parserlog_CasidaCalcForces = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "CasidaCalcForces" of type "logical" in section "Linear + Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaCalcForces')) + + x_octopus_parserlog_CasidaCalcTriplet = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "CasidaCalcTriplet" of type "logical" in section "Linear + Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaCalcTriplet')) + + x_octopus_parserlog_CasidaHermitianConjugate = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "CasidaHermitianConjugate" of type "logical" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaHermitianConjugate')) + + x_octopus_parserlog_CasidaKohnShamStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "CasidaKohnShamStates" of type "string" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaKohnShamStates')) + + x_octopus_parserlog_CasidaKSEnergyWindow = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CasidaKSEnergyWindow" of type "float" in section "Linear + Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaKSEnergyWindow')) + + x_octopus_parserlog_CasidaMomentumTransfer = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "CasidaMomentumTransfer" of type "block" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaMomentumTransfer')) + + x_octopus_parserlog_CasidaQuadratureOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "CasidaQuadratureOrder" of type "integer" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaQuadratureOrder')) + + x_octopus_parserlog_CasidaSpectrumBroadening = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CasidaSpectrumBroadening" of type "float" in section + "Utilities::oct-casida_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaSpectrumBroadening')) + + x_octopus_parserlog_CasidaSpectrumEnergyStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CasidaSpectrumEnergyStep" of type "float" in section + "Utilities::oct-casida_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaSpectrumEnergyStep')) + + x_octopus_parserlog_CasidaSpectrumMaxEnergy = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CasidaSpectrumMaxEnergy" of type "float" in section + "Utilities::oct-casida_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaSpectrumMaxEnergy')) + + x_octopus_parserlog_CasidaSpectrumMinEnergy = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CasidaSpectrumMinEnergy" of type "float" in section + "Utilities::oct-casida_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaSpectrumMinEnergy')) + + x_octopus_parserlog_CasidaSpectrumRotationMatrix = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "CasidaSpectrumRotationMatrix" of type "block" in section + "Utilities::oct-casida_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaSpectrumRotationMatrix')) + + x_octopus_parserlog_CasidaTheoryLevel = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "CasidaTheoryLevel" of type "flag" in section "Linear + Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaTheoryLevel')) + + x_octopus_parserlog_CasidaTransitionDensities = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "CasidaTransitionDensities" of type "string" in section + "Linear Response::Casida" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CasidaTransitionDensities')) + + x_octopus_parserlog_ClassicalPotential = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ClassicalPotential" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ClassicalPotential')) + + x_octopus_parserlog_ComplexScalingAlphaLeft = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ComplexScalingAlphaLeft" of type "float" in section + "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ComplexScalingAlphaLeft')) + + x_octopus_parserlog_ComplexScalingAlpha = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ComplexScalingAlpha" of type "float" in section + "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ComplexScalingAlpha')) + + x_octopus_parserlog_ComplexScalingLocalizationRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ComplexScalingLocalizationRadius" of type "float" in + section "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ComplexScalingLocalizationRadius')) + + x_octopus_parserlog_ComplexScalingLocalizationThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ComplexScalingLocalizationThreshold" of type "float" in + section "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ComplexScalingLocalizationThreshold')) + + x_octopus_parserlog_ComplexScalingLocalizedStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ComplexScalingLocalizedStates" of type "integer" in + section "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ComplexScalingLocalizedStates')) + + x_octopus_parserlog_ComplexScalingPenalizationFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ComplexScalingPenalizationFactor" of type "float" in + section "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ComplexScalingPenalizationFactor')) + + x_octopus_parserlog_ComplexScalingRotateSpectrum = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ComplexScalingRotateSpectrum" of type "float" in section + "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ComplexScalingRotateSpectrum')) + + x_octopus_parserlog_ComplexScalingTheta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ComplexScalingTheta" of type "float" in section + "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ComplexScalingTheta')) + + x_octopus_parserlog_ComplexScaling = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ComplexScaling" of type "flag" in section + "Hamiltonian::ComplexScaling" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ComplexScaling')) + + x_octopus_parserlog_ConductivityFromForces = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ConductivityFromForces" of type "logical" in section + "Utilities::oct-conductivity_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConductivityFromForces')) + + x_octopus_parserlog_ConductivitySpectrumTimeStepFactor = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConductivitySpectrumTimeStepFactor" of type "integer" in + section "Utilities::oct-conductivity_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConductivitySpectrumTimeStepFactor')) + + x_octopus_parserlog_ConvAbsDens = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ConvAbsDens" of type "float" in section + "SCF::Convergence" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvAbsDens')) + + x_octopus_parserlog_ConvAbsEv = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ConvAbsEv" of type "float" in section "SCF::Convergence" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvAbsEv')) + + x_octopus_parserlog_ConvEigenError = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ConvEigenError" of type "logical" in section + "SCF::Convergence" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvEigenError')) + + x_octopus_parserlog_ConvEnergy = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ConvEnergy" of type "float" in section + "SCF::Convergence" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvEnergy')) + + x_octopus_parserlog_ConvertEnd = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertEnd" of type "integer" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertEnd')) + + x_octopus_parserlog_ConvertEnergyMax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ConvertEnergyMax" of type "float" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertEnergyMax')) + + x_octopus_parserlog_ConvertEnergyMin = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ConvertEnergyMin" of type "float" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertEnergyMin')) + + x_octopus_parserlog_ConvertEnergyStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ConvertEnergyStep" of type "float" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertEnergyStep')) + + x_octopus_parserlog_ConvertFilename = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertFilename" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertFilename')) + + x_octopus_parserlog_ConvertFolder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertFolder" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertFolder')) + + x_octopus_parserlog_ConvertFTMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertFTMethod" of type "integer" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertFTMethod')) + + x_octopus_parserlog_ConvertHow = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertHow" of type "integer" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertHow')) + + x_octopus_parserlog_ConvertIterateFolder = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ConvertIterateFolder" of type "logical" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertIterateFolder')) + + x_octopus_parserlog_ConvertOutputFilename = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertOutputFilename" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertOutputFilename')) + + x_octopus_parserlog_ConvertOutputFolder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertOutputFolder" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertOutputFolder')) + + x_octopus_parserlog_ConvertReadSize = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertReadSize" of type "integer" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertReadSize')) + + x_octopus_parserlog_ConvertScalarOperation = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertScalarOperation" of type "block" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertScalarOperation')) + + x_octopus_parserlog_ConvertStart = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertStart" of type "integer" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertStart')) + + x_octopus_parserlog_ConvertStep = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertStep" of type "integer" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertStep')) + + x_octopus_parserlog_ConvertSubtractFilename = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertSubtractFilename" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertSubtractFilename')) + + x_octopus_parserlog_ConvertSubtractFolder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ConvertSubtractFolder" of type "string" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertSubtractFolder')) + + x_octopus_parserlog_ConvertSubtract = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ConvertSubtract" of type "logical" in section + "Utilities::oct-convert" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvertSubtract')) + + x_octopus_parserlog_ConvForce = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ConvForce" of type "float" in section "SCF::Convergence" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvForce')) + + x_octopus_parserlog_ConvRelDens = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ConvRelDens" of type "float" in section + "SCF::Convergence" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvRelDens')) + + x_octopus_parserlog_ConvRelEv = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ConvRelEv" of type "float" in section "SCF::Convergence" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ConvRelEv')) + + x_octopus_parserlog_Coordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Coordinates" of type "block" in section + "System::Coordinates" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Coordinates')) + + x_octopus_parserlog_CurrentDensity = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "CurrentDensity" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CurrentDensity')) + + x_octopus_parserlog_CurrentThroughPlane = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "CurrentThroughPlane" of type "block" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CurrentThroughPlane')) + + x_octopus_parserlog_CurvGygiAlpha = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CurvGygiAlpha" of type "float" in section + "Mesh::Curvilinear::Gygi" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CurvGygiAlpha')) + + x_octopus_parserlog_CurvGygiA = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CurvGygiA" of type "float" in section + "Mesh::Curvilinear::Gygi" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CurvGygiA')) + + x_octopus_parserlog_CurvGygiBeta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CurvGygiBeta" of type "float" in section + "Mesh::Curvilinear::Gygi" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CurvGygiBeta')) + + x_octopus_parserlog_CurvMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "CurvMethod" of type "integer" in section + "Mesh::Curvilinear" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CurvMethod')) + + x_octopus_parserlog_CurvModineJBar = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CurvModineJBar" of type "float" in section + "Mesh::Curvilinear::Modine" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CurvModineJBar')) + + x_octopus_parserlog_CurvModineJlocal = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CurvModineJlocal" of type "float" in section + "Mesh::Curvilinear::Modine" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CurvModineJlocal')) + + x_octopus_parserlog_CurvModineJrange = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CurvModineJrange" of type "float" in section + "Mesh::Curvilinear::Modine" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CurvModineJrange')) + + x_octopus_parserlog_CurvModineXBar = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "CurvModineXBar" of type "float" in section + "Mesh::Curvilinear::Modine" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_CurvModineXBar')) + + x_octopus_parserlog_Debug = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Debug" of type "flag" in section "Execution::Debug" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Debug')) + + x_octopus_parserlog_DegeneracyThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "DegeneracyThreshold" of type "float" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DegeneracyThreshold')) + + x_octopus_parserlog_DeltaEFMM = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "DeltaEFMM" of type "float" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DeltaEFMM')) + + x_octopus_parserlog_DensitytoCalc = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "DensitytoCalc" of type "block" in section + "States::ModelMB" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DensitytoCalc')) + + x_octopus_parserlog_DerivativesOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "DerivativesOrder" of type "integer" in section + "Mesh::Derivatives" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DerivativesOrder')) + + x_octopus_parserlog_DerivativesStencil = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "DerivativesStencil" of type "integer" in section + "Mesh::Derivatives" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DerivativesStencil')) + + x_octopus_parserlog_DescribeParticlesModelmb = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "DescribeParticlesModelmb" of type "block" in section + "States::ModelMB" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DescribeParticlesModelmb')) + + x_octopus_parserlog_Dimensions = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Dimensions" of type "integer" in section "System" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Dimensions')) + + x_octopus_parserlog_DisableOpenCL = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "DisableOpenCL" of type "logical" in section + "Execution::OpenCL" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DisableOpenCL')) + + x_octopus_parserlog_Displacement = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "Displacement" of type "float" in section "Linear + Response::Vibrational Modes" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Displacement')) + + x_octopus_parserlog_DOSEnergyMax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "DOSEnergyMax" of type "float" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DOSEnergyMax')) + + x_octopus_parserlog_DOSEnergyMin = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "DOSEnergyMin" of type "float" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DOSEnergyMin')) + + x_octopus_parserlog_DOSEnergyPoints = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "DOSEnergyPoints" of type "integer" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DOSEnergyPoints')) + + x_octopus_parserlog_DOSGamma = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "DOSGamma" of type "float" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DOSGamma')) + + x_octopus_parserlog_DoubleFFTParameter = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "DoubleFFTParameter" of type "float" in section + "Mesh::FFTs" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DoubleFFTParameter')) + + x_octopus_parserlog_DoubleGridOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "DoubleGridOrder" of type "integer" in section "Mesh" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DoubleGridOrder')) + + x_octopus_parserlog_DoubleGrid = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "DoubleGrid" of type "logical" in section "Mesh" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_DoubleGrid')) + + x_octopus_parserlog_EigensolverArnoldiVectors = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "EigensolverArnoldiVectors" of type "integer" in section + "SCF::Eigensolver::ARPACK" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EigensolverArnoldiVectors')) + + x_octopus_parserlog_EigensolverArpackInitialResid = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "EigensolverArpackInitialResid" of type "integer" in + section "SCF::Eigensolver::ARPACK" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EigensolverArpackInitialResid')) + + x_octopus_parserlog_EigensolverArpackSort = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "EigensolverArpackSort" of type "string" in section + "SCF::Eigensolver::ARPACK" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EigensolverArpackSort')) + + x_octopus_parserlog_EigensolverImaginaryTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "EigensolverImaginaryTime" of type "float" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EigensolverImaginaryTime')) + + x_octopus_parserlog_EigensolverMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "EigensolverMaxIter" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EigensolverMaxIter')) + + x_octopus_parserlog_EigensolverMinimizationIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "EigensolverMinimizationIter" of type "integer" in + section "SCF::Eigensolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EigensolverMinimizationIter')) + + x_octopus_parserlog_EigensolverParpack = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EigensolverParpack" of type "logical" in section + "SCF::Eigensolver::ARPACK" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EigensolverParpack')) + + x_octopus_parserlog_EigensolverSaveMemory = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EigensolverSaveMemory" of type "logical" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EigensolverSaveMemory')) + + x_octopus_parserlog_EigensolverTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "EigensolverTolerance" of type "float" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EigensolverTolerance')) + + x_octopus_parserlog_Eigensolver = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Eigensolver" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Eigensolver')) + + x_octopus_parserlog_ELFWithCurrentTerm = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ELFWithCurrentTerm" of type "logical" in section + "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ELFWithCurrentTerm')) + + x_octopus_parserlog_EMCalcBornCharges = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMCalcBornCharges" of type "logical" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMCalcBornCharges')) + + x_octopus_parserlog_EMCalcDiagonalField = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMCalcDiagonalField" of type "logical" in section + "Linear Response::Static Polarization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMCalcDiagonalField')) + + x_octopus_parserlog_EMCalcMagnetooptics = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMCalcMagnetooptics" of type "logical" in section + "Linear Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMCalcMagnetooptics')) + + x_octopus_parserlog_EMCalcRotatoryResponse = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMCalcRotatoryResponse" of type "logical" in section + "Linear Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMCalcRotatoryResponse')) + + x_octopus_parserlog_EMEta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "EMEta" of type "float" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMEta')) + + x_octopus_parserlog_EMForceNoKdotP = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMForceNoKdotP" of type "logical" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMForceNoKdotP')) + + x_octopus_parserlog_EMFreqsSort = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMFreqsSort" of type "logical" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMFreqsSort')) + + x_octopus_parserlog_EMFreqs = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "EMFreqs" of type "block" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMFreqs')) + + x_octopus_parserlog_EMHyperpol = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "EMHyperpol" of type "block" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMHyperpol')) + + x_octopus_parserlog_EMMagnetoopticsNoHVar = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMMagnetoopticsNoHVar" of type "logical" in section + "Linear Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMMagnetoopticsNoHVar')) + + x_octopus_parserlog_EMOccupiedResponse = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMOccupiedResponse" of type "logical" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMOccupiedResponse')) + + x_octopus_parserlog_EMPerturbationType = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "EMPerturbationType" of type "integer" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMPerturbationType')) + + x_octopus_parserlog_EMStartDensityIsZeroField = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMStartDensityIsZeroField" of type "logical" in section + "Linear Response::Static Polarization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMStartDensityIsZeroField')) + + x_octopus_parserlog_EMStaticElectricField = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "EMStaticElectricField" of type "float" in section + "Linear Response::Static Polarization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMStaticElectricField')) + + x_octopus_parserlog_EMVerbose = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMVerbose" of type "logical" in section "Linear + Response::Static Polarization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMVerbose')) + + x_octopus_parserlog_EMWavefunctionsFromScratch = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMWavefunctionsFromScratch" of type "logical" in section + "Linear Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMWavefunctionsFromScratch')) + + x_octopus_parserlog_EMWriteRestartDensities = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "EMWriteRestartDensities" of type "logical" in section + "Linear Response::Static Polarization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EMWriteRestartDensities')) + + x_octopus_parserlog_EwaldAlpha = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "EwaldAlpha" of type "float" in section "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_EwaldAlpha')) + + x_octopus_parserlog_ExcessCharge = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ExcessCharge" of type "float" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ExcessCharge')) + + x_octopus_parserlog_ExperimentalFeatures = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ExperimentalFeatures" of type "logical" in section + "Execution::Debug" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ExperimentalFeatures')) + + x_octopus_parserlog_ExtraStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ExtraStates" of type "integer" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ExtraStates')) + + x_octopus_parserlog_FeastContour = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "FeastContour" of type "block" in section + "SCF::Eigensolver::FEAST" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_FeastContour')) + + x_octopus_parserlog_FeastMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "FeastMaxIter" of type "integer" in section + "SCF::Eigensolver::FEAST" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_FeastMaxIter')) + + x_octopus_parserlog_FFTLibrary = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "FFTLibrary" of type "integer" in section "Mesh::FFTs" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_FFTLibrary')) + + x_octopus_parserlog_FFTOptimize = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "FFTOptimize" of type "logical" in section "Mesh::FFTs" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_FFTOptimize')) + + x_octopus_parserlog_FFTPreparePlan = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "FFTPreparePlan" of type "integer" in section + "Mesh::FFTs" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_FFTPreparePlan')) + + x_octopus_parserlog_FilterPotentials = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "FilterPotentials" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_FilterPotentials')) + + x_octopus_parserlog_FlushMessages = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "FlushMessages" of type "logical" in section + "Execution::IO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_FlushMessages')) + + x_octopus_parserlog_ForceComplex = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ForceComplex" of type "logical" in section + "Execution::Debug" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ForceComplex')) + + x_octopus_parserlog_ForceTotalEnforce = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ForceTotalEnforce" of type "logical" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ForceTotalEnforce')) + + x_octopus_parserlog_FromScratch = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "FromScratch" of type "logical" in section "Execution" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_FromScratch')) + + x_octopus_parserlog_FrozenDir = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "FrozenDir" of type "string" in section + "Output::Subsystems" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_FrozenDir')) + + x_octopus_parserlog_FrozenStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "FrozenStates" of type "integer" in section + "Output::Subsystems" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_FrozenStates')) + + x_octopus_parserlog_GaugeFieldDynamics = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "GaugeFieldDynamics" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GaugeFieldDynamics')) + + x_octopus_parserlog_GaugeVectorField = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "GaugeVectorField" of type "block" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GaugeVectorField')) + + x_octopus_parserlog_GOCenter = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "GOCenter" of type "logical" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GOCenter')) + + x_octopus_parserlog_GOFireMass = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "GOFireMass" of type "float" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GOFireMass')) + + x_octopus_parserlog_GOLineTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "GOLineTol" of type "float" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GOLineTol')) + + x_octopus_parserlog_GOMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "GOMaxIter" of type "integer" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GOMaxIter')) + + x_octopus_parserlog_GOMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "GOMethod" of type "integer" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GOMethod')) + + x_octopus_parserlog_GOMinimumMove = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "GOMinimumMove" of type "float" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GOMinimumMove')) + + x_octopus_parserlog_GOObjective = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "GOObjective" of type "integer" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GOObjective')) + + x_octopus_parserlog_GOStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "GOStep" of type "float" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GOStep')) + + x_octopus_parserlog_GOTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "GOTolerance" of type "float" in section "Calculation + Modes::Geometry Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GOTolerance')) + + x_octopus_parserlog_GuessMagnetDensity = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "GuessMagnetDensity" of type "integer" in section + "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GuessMagnetDensity')) + + x_octopus_parserlog_GyromagneticRatio = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "GyromagneticRatio" of type "float" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_GyromagneticRatio')) + + x_octopus_parserlog_HamiltonianVariation = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "HamiltonianVariation" of type "integer" in section + "Linear Response::Sternheimer" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_HamiltonianVariation')) + + x_octopus_parserlog_IgnoreExternalIons = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "IgnoreExternalIons" of type "logical" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_IgnoreExternalIons')) + + x_octopus_parserlog_InitialSpins = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "InitialSpins" of type "block" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_InitialSpins')) + + x_octopus_parserlog_Interaction1DScreening = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "Interaction1DScreening" of type "float" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Interaction1DScreening')) + + x_octopus_parserlog_Interaction1D = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Interaction1D" of type "integer" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Interaction1D')) + + x_octopus_parserlog_InvertKSConvAbsDens = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "InvertKSConvAbsDens" of type "float" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_InvertKSConvAbsDens')) + + x_octopus_parserlog_InvertKSMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "InvertKSMaxIter" of type "integer" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_InvertKSMaxIter')) + + x_octopus_parserlog_InvertKSmethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "InvertKSmethod" of type "integer" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_InvertKSmethod')) + + x_octopus_parserlog_InvertKSTargetDensity = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "InvertKSTargetDensity" of type "string" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_InvertKSTargetDensity')) + + x_octopus_parserlog_InvertKSVerbosity = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "InvertKSVerbosity" of type "integer" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_InvertKSVerbosity')) + + x_octopus_parserlog_IonicInteraction = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "IonicInteraction" of type "block" in section + "System::Species" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_IonicInteraction')) + + x_octopus_parserlog_IonsConstantVelocity = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "IonsConstantVelocity" of type "logical" in section + "Time-Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_IonsConstantVelocity')) + + x_octopus_parserlog_IonsTimeDependentDisplacements = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "IonsTimeDependentDisplacements" of type "block" in + section "Time-Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_IonsTimeDependentDisplacements')) + + x_octopus_parserlog_KdotPCalcSecondOrder = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "KdotPCalcSecondOrder" of type "logical" in section + "Linear Response::KdotP" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KdotPCalcSecondOrder')) + + x_octopus_parserlog_KdotPCalculateEffectiveMasses = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "KdotPCalculateEffectiveMasses" of type "logical" in + section "Linear Response::KdotP" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KdotPCalculateEffectiveMasses')) + + x_octopus_parserlog_KdotPEta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "KdotPEta" of type "float" in section "Linear + Response::KdotP" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KdotPEta')) + + x_octopus_parserlog_KdotPOccupiedSolutionMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "KdotPOccupiedSolutionMethod" of type "integer" in + section "Linear Response::KdotP" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KdotPOccupiedSolutionMethod')) + + x_octopus_parserlog_KdotPUseNonLocalPseudopotential = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "KdotPUseNonLocalPseudopotential" of type "logical" in + section "Linear Response::KdotP" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KdotPUseNonLocalPseudopotential')) + + x_octopus_parserlog_KdotPVelMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "KdotPVelMethod" of type "integer" in section "Linear + Response::KdotP" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KdotPVelMethod')) + + x_octopus_parserlog_KPointsGrid = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "KPointsGrid" of type "block" in section "Mesh::KPoints" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KPointsGrid')) + + x_octopus_parserlog_KPointsReduced = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "KPointsReduced" of type "block" in section + "Mesh::KPoints" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KPointsReduced')) + + x_octopus_parserlog_KPointsUseSymmetries = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "KPointsUseSymmetries" of type "logical" in section + "Mesh::KPoints" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KPointsUseSymmetries')) + + x_octopus_parserlog_KPointsUseTimeReversal = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "KPointsUseTimeReversal" of type "logical" in section + "Mesh::KPoints" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KPointsUseTimeReversal')) + + x_octopus_parserlog_KPoints = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "KPoints" of type "block" in section "Mesh::KPoints" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KPoints')) + + x_octopus_parserlog_KSInversionAsymptotics = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "KSInversionAsymptotics" of type "integer" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KSInversionAsymptotics')) + + x_octopus_parserlog_KSInversionLevel = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "KSInversionLevel" of type "integer" in section + "Calculation Modes::Invert KS" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_KSInversionLevel')) + + x_octopus_parserlog_LatticeParameters = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LatticeParameters" of type "block" in section + "Mesh::Simulation Box" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LatticeParameters')) + + x_octopus_parserlog_LatticeVectors = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LatticeVectors" of type "block" in section + "Mesh::Simulation Box" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LatticeVectors')) + + x_octopus_parserlog_LB94_modified = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LB94_modified" of type "logical" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LB94_modified')) + + x_octopus_parserlog_LB94_threshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LB94_threshold" of type "float" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LB94_threshold')) + + x_octopus_parserlog_LCAOAlternative = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LCAOAlternative" of type "logical" in section + "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LCAOAlternative')) + + x_octopus_parserlog_LCAOComplexYlms = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LCAOComplexYlms" of type "logical" in section + "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LCAOComplexYlms')) + + x_octopus_parserlog_LCAODiagTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LCAODiagTol" of type "float" in section "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LCAODiagTol')) + + x_octopus_parserlog_LCAODimension = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LCAODimension" of type "integer" in section "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LCAODimension')) + + x_octopus_parserlog_LCAOExtraOrbitals = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LCAOExtraOrbitals" of type "logical" in section + "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LCAOExtraOrbitals')) + + x_octopus_parserlog_LCAOKeepOrbitals = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LCAOKeepOrbitals" of type "logical" in section + "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LCAOKeepOrbitals')) + + x_octopus_parserlog_LCAOMaximumOrbitalRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LCAOMaximumOrbitalRadius" of type "float" in section + "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LCAOMaximumOrbitalRadius')) + + x_octopus_parserlog_LCAOScaleFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LCAOScaleFactor" of type "float" in section "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LCAOScaleFactor')) + + x_octopus_parserlog_LCAOStart = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LCAOStart" of type "integer" in section "SCF::LCAO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LCAOStart')) + + x_octopus_parserlog_LDBaderThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LDBaderThreshold" of type "float" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDBaderThreshold')) + + x_octopus_parserlog_LDEnd = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LDEnd" of type "integer" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDEnd')) + + x_octopus_parserlog_LDExtraWrite = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LDExtraWrite" of type "logical" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDExtraWrite')) + + x_octopus_parserlog_LDFilename = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LDFilename" of type "string" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDFilename')) + + x_octopus_parserlog_LDFolder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LDFolder" of type "string" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDFolder')) + + x_octopus_parserlog_LDIonicDipole = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LDIonicDipole" of type "logical" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDIonicDipole')) + + x_octopus_parserlog_LDIterateFolder = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LDIterateFolder" of type "logical" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDIterateFolder')) + + x_octopus_parserlog_LDMultipoleLmax = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LDMultipoleLmax" of type "integer" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDMultipoleLmax')) + + x_octopus_parserlog_LDOutputFormat = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LDOutputFormat" of type "flag" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDOutputFormat')) + + x_octopus_parserlog_LDOutput = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LDOutput" of type "flag" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDOutput')) + + x_octopus_parserlog_LDOverWrite = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LDOverWrite" of type "logical" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDOverWrite')) + + x_octopus_parserlog_LDRadiiFile = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LDRadiiFile" of type "string" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDRadiiFile')) + + x_octopus_parserlog_LDRestartFolder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LDRestartFolder" of type "string" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDRestartFolder')) + + x_octopus_parserlog_LDRestart = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LDRestart" of type "logical" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDRestart')) + + x_octopus_parserlog_LDStart = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LDStart" of type "integer" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDStart')) + + x_octopus_parserlog_LDStep = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LDStep" of type "integer" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDStep')) + + x_octopus_parserlog_LDUpdate = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LDUpdate" of type "logical" in section "Utilities::oct- + local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDUpdate')) + + x_octopus_parserlog_LDUseAtomicRadii = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "LDUseAtomicRadii" of type "logical" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LDUseAtomicRadii')) + + x_octopus_parserlog_libvdwxcDebug = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "libvdwxcDebug" of type "logical" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_libvdwxcDebug')) + + x_octopus_parserlog_libvdwxcMode = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "libvdwxcMode" of type "integer" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_libvdwxcMode')) + + x_octopus_parserlog_libvdwxcVDWFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "libvdwxcVDWFactor" of type "float" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_libvdwxcVDWFactor')) + + x_octopus_parserlog_LinearSolverMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LinearSolverMaxIter" of type "integer" in section + "Linear Response::Solver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LinearSolverMaxIter')) + + x_octopus_parserlog_LinearSolver = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LinearSolver" of type "integer" in section "Linear + Response::Solver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LinearSolver')) + + x_octopus_parserlog_LocalDomains = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LocalDomains" of type "block" in section + "Utilities::oct-local_multipoles" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LocalDomains')) + + x_octopus_parserlog_LocalMagneticMomentsSphereRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LocalMagneticMomentsSphereRadius" of type "float" in + section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LocalMagneticMomentsSphereRadius')) + + x_octopus_parserlog_LRConvAbsDens = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LRConvAbsDens" of type "float" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LRConvAbsDens')) + + x_octopus_parserlog_LRConvRelDens = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LRConvRelDens" of type "float" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LRConvRelDens')) + + x_octopus_parserlog_LRMaximumIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LRMaximumIter" of type "integer" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LRMaximumIter')) + + x_octopus_parserlog_LRTolAdaptiveFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LRTolAdaptiveFactor" of type "float" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LRTolAdaptiveFactor')) + + x_octopus_parserlog_LRTolFinalTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LRTolFinalTol" of type "float" in section "Linear + Response::Solver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LRTolFinalTol')) + + x_octopus_parserlog_LRTolInitTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LRTolInitTol" of type "float" in section "Linear + Response::Solver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LRTolInitTol')) + + x_octopus_parserlog_LRTolIterWindow = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "LRTolIterWindow" of type "float" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LRTolIterWindow')) + + x_octopus_parserlog_LRTolScheme = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "LRTolScheme" of type "integer" in section "Linear + Response::SCF in LR calculations" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_LRTolScheme')) + + x_octopus_parserlog_Lsize = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Lsize" of type "block" in section "Mesh::Simulation Box" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Lsize')) + + x_octopus_parserlog_MagneticGaugeCorrection = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MagneticGaugeCorrection" of type "integer" in section + "Linear Response" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MagneticGaugeCorrection')) + + x_octopus_parserlog_MainAxis = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MainAxis" of type "block" in section "Utilities::oct- + center-geom" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MainAxis')) + + x_octopus_parserlog_MassScaling = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MassScaling" of type "block" in section "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MassScaling')) + + x_octopus_parserlog_MaximumIterBerry = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MaximumIterBerry" of type "integer" in section + "SCF::Convergence" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MaximumIterBerry')) + + x_octopus_parserlog_MaximumIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MaximumIter" of type "integer" in section + "SCF::Convergence" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MaximumIter')) + + x_octopus_parserlog_MemoryLimit = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MemoryLimit" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MemoryLimit')) + + x_octopus_parserlog_MeshBlockSize = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MeshBlockSize" of type "block" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MeshBlockSize')) + + x_octopus_parserlog_MeshOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MeshOrder" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MeshOrder')) + + x_octopus_parserlog_MeshPartitionDir = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MeshPartitionDir" of type "string" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MeshPartitionDir')) + + x_octopus_parserlog_MeshPartitionPackage = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MeshPartitionPackage" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MeshPartitionPackage')) + + x_octopus_parserlog_MeshPartitionRead = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "MeshPartitionRead" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MeshPartitionRead')) + + x_octopus_parserlog_MeshPartitionStencil = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MeshPartitionStencil" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MeshPartitionStencil')) + + x_octopus_parserlog_MeshPartitionVirtualSize = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MeshPartitionVirtualSize" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MeshPartitionVirtualSize')) + + x_octopus_parserlog_MeshPartitionWrite = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "MeshPartitionWrite" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MeshPartitionWrite')) + + x_octopus_parserlog_MeshPartition = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MeshPartition" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MeshPartition')) + + x_octopus_parserlog_MeshUseTopology = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "MeshUseTopology" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MeshUseTopology')) + + x_octopus_parserlog_MixField = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MixField" of type "integer" in section "SCF::Mixing" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MixField')) + + x_octopus_parserlog_MixingPreconditioner = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "MixingPreconditioner" of type "logical" in section + "SCF::Mixing" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MixingPreconditioner')) + + x_octopus_parserlog_MixingScheme = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MixingScheme" of type "integer" in section "SCF::Mixing" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MixingScheme')) + + x_octopus_parserlog_Mixing = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "Mixing" of type "float" in section "SCF::Mixing" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Mixing')) + + x_octopus_parserlog_MixInterval = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MixInterval" of type "integer" in section "SCF::Mixing" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MixInterval')) + + x_octopus_parserlog_MixNumberSteps = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MixNumberSteps" of type "integer" in section + "SCF::Mixing" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MixNumberSteps')) + + x_octopus_parserlog_MomentumTransfer = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MomentumTransfer" of type "block" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MomentumTransfer')) + + x_octopus_parserlog_MoveIons = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "MoveIons" of type "logical" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MoveIons')) + + x_octopus_parserlog_MPIDebugHook = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "MPIDebugHook" of type "logical" in section + "Execution::Debug" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MPIDebugHook')) + + x_octopus_parserlog_MultigridLevels = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MultigridLevels" of type "integer" in section "Mesh" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MultigridLevels')) + + x_octopus_parserlog_MultiResolutionArea = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MultiResolutionArea" of type "block" in section "Mesh" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MultiResolutionArea')) + + x_octopus_parserlog_MultiResolutionInterpolationOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "MultiResolutionInterpolationOrder" of type "integer" in + section "Mesh" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_MultiResolutionInterpolationOrder')) + + x_octopus_parserlog_NDimModelmb = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "NDimModelmb" of type "integer" in section + "States::ModelMB" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_NDimModelmb')) + + x_octopus_parserlog_NFFTCutoff = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "NFFTCutoff" of type "integer" in section "Mesh::FFTs" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_NFFTCutoff')) + + x_octopus_parserlog_NFFTGuruInterface = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "NFFTGuruInterface" of type "logical" in section + "Mesh::FFTs" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_NFFTGuruInterface')) + + x_octopus_parserlog_NFFTOversampling = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "NFFTOversampling" of type "float" in section + "Mesh::FFTs" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_NFFTOversampling')) + + x_octopus_parserlog_NFFTPrecompute = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "NFFTPrecompute" of type "integer" in section + "Mesh::FFTs" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_NFFTPrecompute')) + + x_octopus_parserlog_NLOperatorCompactBoundaries = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "NLOperatorCompactBoundaries" of type "logical" in + section "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_NLOperatorCompactBoundaries')) + + x_octopus_parserlog_NParticleModelmb = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "NParticleModelmb" of type "integer" in section + "States::ModelMB" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_NParticleModelmb')) + + x_octopus_parserlog_NTypeParticleModelmb = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "NTypeParticleModelmb" of type "integer" in section + "States::ModelMB" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_NTypeParticleModelmb')) + + x_octopus_parserlog_Occupations = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Occupations" of type "block" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Occupations')) + + x_octopus_parserlog_OCTCheckGradient = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OCTCheckGradient" of type "float" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTCheckGradient')) + + x_octopus_parserlog_OCTClassicalTarget = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTClassicalTarget" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTClassicalTarget')) + + x_octopus_parserlog_OCTControlFunctionOmegaMax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OCTControlFunctionOmegaMax" of type "float" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTControlFunctionOmegaMax')) + + x_octopus_parserlog_OCTControlFunctionRepresentation = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTControlFunctionRepresentation" of type "integer" in + section "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTControlFunctionRepresentation')) + + x_octopus_parserlog_OCTControlFunctionType = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTControlFunctionType" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTControlFunctionType')) + + x_octopus_parserlog_OCTCurrentFunctional = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTCurrentFunctional" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTCurrentFunctional')) + + x_octopus_parserlog_OCTCurrentWeight = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OCTCurrentWeight" of type "float" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTCurrentWeight')) + + x_octopus_parserlog_OCTDelta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OCTDelta" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTDelta')) + + x_octopus_parserlog_OCTDirectStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OCTDirectStep" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTDirectStep')) + + x_octopus_parserlog_OCTDoubleCheck = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "OCTDoubleCheck" of type "logical" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTDoubleCheck')) + + x_octopus_parserlog_OCTDumpIntermediate = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "OCTDumpIntermediate" of type "logical" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTDumpIntermediate')) + + x_octopus_parserlog_OCTEps = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OCTEps" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTEps')) + + x_octopus_parserlog_OCTEta = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OCTEta" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTEta')) + + x_octopus_parserlog_OCTExcludedStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTExcludedStates" of type "string" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTExcludedStates')) + + x_octopus_parserlog_OCTFilter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTFilter" of type "block" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTFilter')) + + x_octopus_parserlog_OCTFixFluenceTo = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OCTFixFluenceTo" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTFixFluenceTo')) + + x_octopus_parserlog_OCTFixInitialFluence = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "OCTFixInitialFluence" of type "logical" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTFixInitialFluence')) + + x_octopus_parserlog_OCTHarmonicWeight = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTHarmonicWeight" of type "string" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTHarmonicWeight')) + + x_octopus_parserlog_OCTInitialState = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTInitialState" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTInitialState')) + + x_octopus_parserlog_OCTInitialTransformStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTInitialTransformStates" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTInitialTransformStates')) + + x_octopus_parserlog_OCTInitialUserdefined = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTInitialUserdefined" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTInitialUserdefined')) + + x_octopus_parserlog_OCTLaserEnvelope = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTLaserEnvelope" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTLaserEnvelope')) + + x_octopus_parserlog_OCTLocalTarget = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTLocalTarget" of type "string" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTLocalTarget')) + + x_octopus_parserlog_OCTMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTMaxIter" of type "integer" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTMaxIter')) + + x_octopus_parserlog_OCTMomentumDerivatives = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTMomentumDerivatives" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTMomentumDerivatives')) + + x_octopus_parserlog_OCTNumberCheckPoints = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTNumberCheckPoints" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTNumberCheckPoints')) + + x_octopus_parserlog_OCTOptimizeHarmonicSpectrum = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTOptimizeHarmonicSpectrum" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTOptimizeHarmonicSpectrum')) + + x_octopus_parserlog_OCTPenalty = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OCTPenalty" of type "float" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTPenalty')) + + x_octopus_parserlog_OCTPositionDerivatives = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTPositionDerivatives" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTPositionDerivatives')) + + x_octopus_parserlog_OCTRandomInitialGuess = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "OCTRandomInitialGuess" of type "logical" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTRandomInitialGuess')) + + x_octopus_parserlog_OCTScheme = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTScheme" of type "integer" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTScheme')) + + x_octopus_parserlog_OCTSpatialCurrWeight = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTSpatialCurrWeight" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTSpatialCurrWeight')) + + x_octopus_parserlog_OCTStartIterCurrTg = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTStartIterCurrTg" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTStartIterCurrTg')) + + x_octopus_parserlog_OCTTargetDensityFromState = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTTargetDensityFromState" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTTargetDensityFromState')) + + x_octopus_parserlog_OCTTargetDensity = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTTargetDensity" of type "string" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTTargetDensity')) + + x_octopus_parserlog_OCTTargetOperator = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTTargetOperator" of type "integer" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTTargetOperator')) + + x_octopus_parserlog_OCTTargetSpin = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTTargetSpin" of type "block" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTTargetSpin')) + + x_octopus_parserlog_OCTTargetTransformStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTTargetTransformStates" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTTargetTransformStates')) + + x_octopus_parserlog_OCTTargetUserdefined = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTTargetUserdefined" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTTargetUserdefined')) + + x_octopus_parserlog_OCTTdTarget = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTTdTarget" of type "block" in section "Calculation + Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTTdTarget')) + + x_octopus_parserlog_OCTVelocityDerivatives = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTVelocityDerivatives" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTVelocityDerivatives')) + + x_octopus_parserlog_OCTVelocityTarget = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OCTVelocityTarget" of type "block" in section + "Calculation Modes::Optimal Control" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OCTVelocityTarget')) + + x_octopus_parserlog_OEPLevel = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OEPLevel" of type "integer" in section "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OEPLevel')) + + x_octopus_parserlog_OEPMixing = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OEPMixing" of type "float" in section "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OEPMixing')) + + x_octopus_parserlog_OnlyUserDefinedInitialStates = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "OnlyUserDefinedInitialStates" of type "logical" in + section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OnlyUserDefinedInitialStates')) + + x_octopus_parserlog_OpenCLBenchmark = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "OpenCLBenchmark" of type "logical" in section + "Execution::OpenCL" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OpenCLBenchmark')) + + x_octopus_parserlog_OpenCLDevice = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OpenCLDevice" of type "integer" in section + "Execution::OpenCL" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OpenCLDevice')) + + x_octopus_parserlog_OpenCLPlatform = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OpenCLPlatform" of type "integer" in section + "Execution::OpenCL" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OpenCLPlatform')) + + x_octopus_parserlog_OpenSCADIsovalue = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "OpenSCADIsovalue" of type "float" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OpenSCADIsovalue')) + + x_octopus_parserlog_OperateComplexSingle = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OperateComplexSingle" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OperateComplexSingle')) + + x_octopus_parserlog_OperateComplex = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OperateComplex" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OperateComplex')) + + x_octopus_parserlog_OperateDouble = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OperateDouble" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OperateDouble')) + + x_octopus_parserlog_OperateOpenCL = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OperateOpenCL" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OperateOpenCL')) + + x_octopus_parserlog_OperateSingle = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OperateSingle" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OperateSingle')) + + x_octopus_parserlog_OutputBandsGnuplotMode = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "OutputBandsGnuplotMode" of type "logical" in section + "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OutputBandsGnuplotMode')) + + x_octopus_parserlog_OutputBandsGraceMode = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "OutputBandsGraceMode" of type "logical" in section + "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OutputBandsGraceMode')) + + x_octopus_parserlog_OutputDuringSCF = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "OutputDuringSCF" of type "logical" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OutputDuringSCF')) + + x_octopus_parserlog_OutputFormat = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OutputFormat" of type "flag" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OutputFormat')) + + x_octopus_parserlog_OutputInterval = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OutputInterval" of type "integer" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OutputInterval')) + + x_octopus_parserlog_OutputIterDir = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OutputIterDir" of type "string" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OutputIterDir')) + + x_octopus_parserlog_OutputMatrixElements = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OutputMatrixElements" of type "flag" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OutputMatrixElements')) + + x_octopus_parserlog_OutputMEMultipoles = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OutputMEMultipoles" of type "integer" in section + "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OutputMEMultipoles')) + + x_octopus_parserlog_OutputWfsNumber = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "OutputWfsNumber" of type "string" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_OutputWfsNumber')) + + x_octopus_parserlog_Output = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Output" of type "flag" in section "Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Output')) + + x_octopus_parserlog_ParallelizationNumberSlaves = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ParallelizationNumberSlaves" of type "integer" in + section "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ParallelizationNumberSlaves')) + + x_octopus_parserlog_ParallelizationOfDerivatives = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ParallelizationOfDerivatives" of type "integer" in + section "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ParallelizationOfDerivatives')) + + x_octopus_parserlog_ParallelizationPoissonAllNodes = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ParallelizationPoissonAllNodes" of type "logical" in + section "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ParallelizationPoissonAllNodes')) + + x_octopus_parserlog_ParDomains = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ParDomains" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ParDomains')) + + x_octopus_parserlog_ParKPoints = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ParKPoints" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ParKPoints')) + + x_octopus_parserlog_ParOther = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ParOther" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ParOther')) + + x_octopus_parserlog_ParStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ParStates" of type "integer" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ParStates')) + + x_octopus_parserlog_ParticleMass = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ParticleMass" of type "float" in section "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ParticleMass')) + + x_octopus_parserlog_PartitionPrint = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PartitionPrint" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PartitionPrint')) + + x_octopus_parserlog_PCMCalcMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PCMCalcMethod" of type "integer" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMCalcMethod')) + + x_octopus_parserlog_PCMCalculation = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PCMCalculation" of type "logical" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMCalculation')) + + x_octopus_parserlog_PCMCavity = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PCMCavity" of type "string" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMCavity')) + + x_octopus_parserlog_PCMChargeSmearNN = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PCMChargeSmearNN" of type "integer" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMChargeSmearNN')) + + x_octopus_parserlog_PCMDynamicEpsilon = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PCMDynamicEpsilon" of type "float" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMDynamicEpsilon')) + + x_octopus_parserlog_PCMGamessBenchmark = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PCMGamessBenchmark" of type "logical" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMGamessBenchmark')) + + x_octopus_parserlog_PCMQtotTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PCMQtotTol" of type "float" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMQtotTol')) + + x_octopus_parserlog_PCMRadiusScaling = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PCMRadiusScaling" of type "float" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMRadiusScaling')) + + x_octopus_parserlog_PCMRenormCharges = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PCMRenormCharges" of type "logical" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMRenormCharges')) + + x_octopus_parserlog_PCMSmearingFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PCMSmearingFactor" of type "float" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMSmearingFactor')) + + x_octopus_parserlog_PCMSpheresOnH = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PCMSpheresOnH" of type "logical" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMSpheresOnH')) + + x_octopus_parserlog_PCMStaticEpsilon = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PCMStaticEpsilon" of type "float" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMStaticEpsilon')) + + x_octopus_parserlog_PCMTessSubdivider = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PCMTessSubdivider" of type "integer" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMTessSubdivider')) + + x_octopus_parserlog_PCMUpdateIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PCMUpdateIter" of type "integer" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMUpdateIter')) + + x_octopus_parserlog_PCMVdWRadii = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PCMVdWRadii" of type "integer" in section + "Hamiltonian::PCM" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PCMVdWRadii')) + + x_octopus_parserlog_PDBClassical = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PDBClassical" of type "string" in section + "System::Coordinates" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PDBClassical')) + + x_octopus_parserlog_PDBCoordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PDBCoordinates" of type "string" in section + "System::Coordinates" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PDBCoordinates')) + + x_octopus_parserlog_PDBVelocities = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PDBVelocities" of type "string" in section + "System::Velocities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PDBVelocities')) + + x_octopus_parserlog_PeriodicDimensions = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PeriodicDimensions" of type "integer" in section + "System" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PeriodicDimensions')) + + x_octopus_parserlog_PES_Flux_ARPES_grid = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_ARPES_grid" of type "logical" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_ARPES_grid')) + + x_octopus_parserlog_PES_Flux_AvoidAB = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_AvoidAB" of type "logical" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_AvoidAB')) + + x_octopus_parserlog_PES_Flux_BZones = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_BZones" of type "block" in section "Time- + Dependent" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_BZones')) + + x_octopus_parserlog_PES_Flux_DeltaK = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PES_Flux_DeltaK" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_DeltaK')) + + x_octopus_parserlog_PES_Flux_EnergyGrid = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_EnergyGrid" of type "block" in section "Time- + Dependent" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_EnergyGrid')) + + x_octopus_parserlog_PES_Flux_Gpoint_Upsample = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_Gpoint_Upsample" of type "integer" in section + "Time-Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_Gpoint_Upsample')) + + x_octopus_parserlog_PES_Flux_Kmax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PES_Flux_Kmax" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_Kmax')) + + x_octopus_parserlog_PES_Flux_Lmax = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_Lmax" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_Lmax')) + + x_octopus_parserlog_PES_Flux_Lsize = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_Lsize" of type "block" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_Lsize')) + + x_octopus_parserlog_PES_Flux_Offset = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_Offset" of type "block" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_Offset')) + + x_octopus_parserlog_PES_Flux_Radius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PES_Flux_Radius" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_Radius')) + + x_octopus_parserlog_PES_Flux_Shape = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_Shape" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_Shape')) + + x_octopus_parserlog_PES_Flux_StepsPhiK = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_StepsPhiK" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_StepsPhiK')) + + x_octopus_parserlog_PES_Flux_StepsPhiR = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_StepsPhiR" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_StepsPhiR')) + + x_octopus_parserlog_PES_Flux_StepsThetaK = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_StepsThetaK" of type "integer" in section + "Time-Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_StepsThetaK')) + + x_octopus_parserlog_PES_Flux_StepsThetaR = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_StepsThetaR" of type "integer" in section + "Time-Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_StepsThetaR')) + + x_octopus_parserlog_PES_Flux_UseMemory = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PES_Flux_UseMemory" of type "logical" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_Flux_UseMemory')) + + x_octopus_parserlog_PES_spm_DeltaOmega = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PES_spm_DeltaOmega" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_spm_DeltaOmega')) + + x_octopus_parserlog_PES_spm_OmegaMax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PES_spm_OmegaMax" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_spm_OmegaMax')) + + x_octopus_parserlog_PES_spm_points = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_spm_points" of type "block" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_spm_points')) + + x_octopus_parserlog_PES_spm_Radius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PES_spm_Radius" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_spm_Radius')) + + x_octopus_parserlog_PES_spm_recipe = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_spm_recipe" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_spm_recipe')) + + x_octopus_parserlog_PES_spm_StepsPhiR = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_spm_StepsPhiR" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_spm_StepsPhiR')) + + x_octopus_parserlog_PES_spm_StepsThetaR = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PES_spm_StepsThetaR" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PES_spm_StepsThetaR')) + + x_octopus_parserlog_PESMask2PEnlargeFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PESMask2PEnlargeFactor" of type "float" in section + "Time-Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMask2PEnlargeFactor')) + + x_octopus_parserlog_PESMaskEnlargeFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PESMaskEnlargeFactor" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMaskEnlargeFactor')) + + x_octopus_parserlog_PESMaskFilterCutOff = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PESMaskFilterCutOff" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMaskFilterCutOff')) + + x_octopus_parserlog_PESMaskIncludePsiA = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PESMaskIncludePsiA" of type "logical" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMaskIncludePsiA')) + + x_octopus_parserlog_PESMaskMode = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PESMaskMode" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMaskMode')) + + x_octopus_parserlog_PESMaskPlaneWaveProjection = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PESMaskPlaneWaveProjection" of type "integer" in section + "Time-Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMaskPlaneWaveProjection')) + + x_octopus_parserlog_PESMaskShape = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PESMaskShape" of type "integer" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMaskShape')) + + x_octopus_parserlog_PESMaskSize = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PESMaskSize" of type "block" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMaskSize')) + + x_octopus_parserlog_PESMaskSpectEnergyMax = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PESMaskSpectEnergyMax" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMaskSpectEnergyMax')) + + x_octopus_parserlog_PESMaskSpectEnergyStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PESMaskSpectEnergyStep" of type "float" in section + "Time-Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMaskSpectEnergyStep')) + + x_octopus_parserlog_PESMaskStartTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PESMaskStartTime" of type "float" in section "Time- + Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PESMaskStartTime')) + + x_octopus_parserlog_PhotoelectronSpectrumOutput = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PhotoelectronSpectrumOutput" of type "flag" in section + "Utilities::oct-photoelectron_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PhotoelectronSpectrumOutput')) + + x_octopus_parserlog_PhotoelectronSpectrumResolveStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PhotoelectronSpectrumResolveStates" of type "block" in + section "Utilities::oct-photoelectron_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PhotoelectronSpectrumResolveStates')) + + x_octopus_parserlog_PhotoElectronSpectrum = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PhotoElectronSpectrum" of type "integer" in section + "Time-Dependent::PhotoElectronSpectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PhotoElectronSpectrum')) + + x_octopus_parserlog_PNFFTCutoff = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PNFFTCutoff" of type "integer" in section "Mesh::FFTs" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PNFFTCutoff')) + + x_octopus_parserlog_PNFFTOversampling = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PNFFTOversampling" of type "float" in section + "Mesh::FFTs" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PNFFTOversampling')) + + x_octopus_parserlog_Poisson1DSoftCoulombParam = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "Poisson1DSoftCoulombParam" of type "float" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Poisson1DSoftCoulombParam')) + + x_octopus_parserlog_PoissonCutoffRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PoissonCutoffRadius" of type "float" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonCutoffRadius')) + + x_octopus_parserlog_PoissonFFTKernel = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonFFTKernel" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonFFTKernel')) + + x_octopus_parserlog_PoissonSolverBoundaries = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonSolverBoundaries" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverBoundaries')) + + x_octopus_parserlog_PoissonSolverISFParallelData = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PoissonSolverISFParallelData" of type "logical" in + section "Hamiltonian::Poisson::ISF" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverISFParallelData')) + + x_octopus_parserlog_PoissonSolverMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonSolverMaxIter" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverMaxIter')) + + x_octopus_parserlog_PoissonSolverMaxMultipole = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonSolverMaxMultipole" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverMaxMultipole')) + + x_octopus_parserlog_PoissonSolverMGMaxCycles = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonSolverMGMaxCycles" of type "integer" in section + "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverMGMaxCycles')) + + x_octopus_parserlog_PoissonSolverMGPostsmoothingSteps = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonSolverMGPostsmoothingSteps" of type "integer" in + section "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverMGPostsmoothingSteps')) + + x_octopus_parserlog_PoissonSolverMGPresmoothingSteps = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonSolverMGPresmoothingSteps" of type "integer" in + section "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverMGPresmoothingSteps')) + + x_octopus_parserlog_PoissonSolverMGRelaxationFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PoissonSolverMGRelaxationFactor" of type "float" in + section "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverMGRelaxationFactor')) + + x_octopus_parserlog_PoissonSolverMGRelaxationMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonSolverMGRelaxationMethod" of type "integer" in + section "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverMGRelaxationMethod')) + + x_octopus_parserlog_PoissonSolverMGRestrictionMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonSolverMGRestrictionMethod" of type "integer" in + section "Hamiltonian::Poisson::Multigrid" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverMGRestrictionMethod')) + + x_octopus_parserlog_PoissonSolverNodes = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonSolverNodes" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverNodes')) + + x_octopus_parserlog_PoissonSolverThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PoissonSolverThreshold" of type "float" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolverThreshold')) + + x_octopus_parserlog_PoissonSolver = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PoissonSolver" of type "integer" in section + "Hamiltonian::Poisson" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PoissonSolver')) + + x_octopus_parserlog_PreconditionerFilterFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PreconditionerFilterFactor" of type "float" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PreconditionerFilterFactor')) + + x_octopus_parserlog_Preconditioner = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Preconditioner" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Preconditioner')) + + x_octopus_parserlog_Preorthogonalization = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "Preorthogonalization" of type "logical" in section + "Linear Response::Sternheimer" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Preorthogonalization')) + + x_octopus_parserlog_ProfilingAllNodes = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ProfilingAllNodes" of type "logical" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ProfilingAllNodes')) + + x_octopus_parserlog_ProfilingMode = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ProfilingMode" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ProfilingMode')) + + x_octopus_parserlog_PropagationSpectrumDampFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PropagationSpectrumDampFactor" of type "float" in + section "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PropagationSpectrumDampFactor')) + + x_octopus_parserlog_PropagationSpectrumDampMode = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PropagationSpectrumDampMode" of type "integer" in + section "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PropagationSpectrumDampMode')) + + x_octopus_parserlog_PropagationSpectrumEndTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PropagationSpectrumEndTime" of type "float" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PropagationSpectrumEndTime')) + + x_octopus_parserlog_PropagationSpectrumEnergyStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PropagationSpectrumEnergyStep" of type "float" in + section "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PropagationSpectrumEnergyStep')) + + x_octopus_parserlog_PropagationSpectrumMaxEnergy = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PropagationSpectrumMaxEnergy" of type "float" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PropagationSpectrumMaxEnergy')) + + x_octopus_parserlog_PropagationSpectrumSigmaDiagonalization = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "PropagationSpectrumSigmaDiagonalization" of type + "logical" in section "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PropagationSpectrumSigmaDiagonalization')) + + x_octopus_parserlog_PropagationSpectrumStartTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "PropagationSpectrumStartTime" of type "float" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PropagationSpectrumStartTime')) + + x_octopus_parserlog_PropagationSpectrumTransform = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PropagationSpectrumTransform" of type "integer" in + section "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PropagationSpectrumTransform')) + + x_octopus_parserlog_PropagationSpectrumType = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PropagationSpectrumType" of type "integer" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PropagationSpectrumType')) + + x_octopus_parserlog_PseudopotentialSet = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "PseudopotentialSet" of type "integer" in section + "System::Species" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_PseudopotentialSet')) + + x_octopus_parserlog_Radius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "Radius" of type "float" in section "Mesh::Simulation + Box" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Radius')) + + x_octopus_parserlog_RandomVelocityTemp = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "RandomVelocityTemp" of type "float" in section + "System::Velocities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RandomVelocityTemp')) + + x_octopus_parserlog_RashbaSpinOrbitCoupling = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "RashbaSpinOrbitCoupling" of type "float" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RashbaSpinOrbitCoupling')) + + x_octopus_parserlog_RDMConvEner = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "RDMConvEner" of type "float" in section "SCF::RDMFT" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RDMConvEner')) + + x_octopus_parserlog_RDMTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "RDMTolerance" of type "float" in section "SCF::RDMFT" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RDMTolerance')) + + x_octopus_parserlog_RecalculateGSDuringEvolution = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "RecalculateGSDuringEvolution" of type "logical" in + section "Time-Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RecalculateGSDuringEvolution')) + + x_octopus_parserlog_ReducedCoordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ReducedCoordinates" of type "block" in section + "System::Coordinates" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ReducedCoordinates')) + + x_octopus_parserlog_RelativisticCorrection = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "RelativisticCorrection" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RelativisticCorrection')) + + x_octopus_parserlog_ReportMemory = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ReportMemory" of type "logical" in section + "Execution::Debug" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ReportMemory')) + + x_octopus_parserlog_ResponseMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "ResponseMethod" of type "integer" in section "Linear + Response" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ResponseMethod')) + + x_octopus_parserlog_RestartFixedOccupations = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "RestartFixedOccupations" of type "logical" in section + "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RestartFixedOccupations')) + + x_octopus_parserlog_RestartOptions = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "RestartOptions" of type "block" in section + "Execution::IO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RestartOptions')) + + x_octopus_parserlog_RestartReorderOccs = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "RestartReorderOccs" of type "logical" in section + "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RestartReorderOccs')) + + x_octopus_parserlog_RestartWriteInterval = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "RestartWriteInterval" of type "integer" in section + "Execution::IO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RestartWriteInterval')) + + x_octopus_parserlog_RestartWrite = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "RestartWrite" of type "logical" in section + "Execution::IO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RestartWrite')) + + x_octopus_parserlog_RootSolverAbsTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "RootSolverAbsTolerance" of type "float" in section + "Math::RootSolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RootSolverAbsTolerance')) + + x_octopus_parserlog_RootSolverHavePolynomial = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "RootSolverHavePolynomial" of type "logical" in section + "Math::RootSolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RootSolverHavePolynomial')) + + x_octopus_parserlog_RootSolverMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "RootSolverMaxIter" of type "integer" in section + "Math::RootSolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RootSolverMaxIter')) + + x_octopus_parserlog_RootSolverRelTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "RootSolverRelTolerance" of type "float" in section + "Math::RootSolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RootSolverRelTolerance')) + + x_octopus_parserlog_RootSolverWSRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "RootSolverWSRadius" of type "float" in section + "Math::RootSolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RootSolverWSRadius')) + + x_octopus_parserlog_RootSolver = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "RootSolver" of type "integer" in section + "Math::RootSolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_RootSolver')) + + x_octopus_parserlog_ScaLAPACKCompatible = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "ScaLAPACKCompatible" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ScaLAPACKCompatible')) + + x_octopus_parserlog_SCDM_EXX = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SCDM_EXX" of type "logical" in section "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SCDM_EXX')) + + x_octopus_parserlog_SCDM_verbose = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SCDM_verbose" of type "logical" in section "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SCDM_verbose')) + + x_octopus_parserlog_SCDMCutoffRadius = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "SCDMCutoffRadius" of type "float" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SCDMCutoffRadius')) + + x_octopus_parserlog_SCFCalculateDipole = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SCFCalculateDipole" of type "logical" in section "SCF" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SCFCalculateDipole')) + + x_octopus_parserlog_SCFCalculateForces = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SCFCalculateForces" of type "logical" in section "SCF" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SCFCalculateForces')) + + x_octopus_parserlog_SCFCalculatePartialCharges = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SCFCalculatePartialCharges" of type "logical" in section + "SCF" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SCFCalculatePartialCharges')) + + x_octopus_parserlog_SCFinLCAO = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SCFinLCAO" of type "logical" in section "SCF" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SCFinLCAO')) + + x_octopus_parserlog_SICCorrection = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SICCorrection" of type "integer" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SICCorrection')) + + x_octopus_parserlog_SmearingFunction = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SmearingFunction" of type "integer" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SmearingFunction')) + + x_octopus_parserlog_SmearingMPOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SmearingMPOrder" of type "integer" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SmearingMPOrder')) + + x_octopus_parserlog_Smearing = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "Smearing" of type "float" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Smearing')) + + x_octopus_parserlog_SOStrength = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "SOStrength" of type "float" in section "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SOStrength')) + + x_octopus_parserlog_Spacing = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "Spacing" of type "float" in section "Mesh" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Spacing')) + + x_octopus_parserlog_SPARSKITAbsTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "SPARSKITAbsTolerance" of type "float" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SPARSKITAbsTolerance')) + + x_octopus_parserlog_SPARSKITIterOut = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SPARSKITIterOut" of type "integer" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SPARSKITIterOut')) + + x_octopus_parserlog_SPARSKITKrylovSubspaceSize = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SPARSKITKrylovSubspaceSize" of type "integer" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SPARSKITKrylovSubspaceSize')) + + x_octopus_parserlog_SPARSKITMaxIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SPARSKITMaxIter" of type "integer" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SPARSKITMaxIter')) + + x_octopus_parserlog_SPARSKITRelTolerance = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "SPARSKITRelTolerance" of type "float" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SPARSKITRelTolerance')) + + x_octopus_parserlog_SPARSKITSolver = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SPARSKITSolver" of type "integer" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SPARSKITSolver')) + + x_octopus_parserlog_SPARSKITVerboseSolver = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SPARSKITVerboseSolver" of type "logical" in section + "Math::SPARSKIT" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SPARSKITVerboseSolver')) + + x_octopus_parserlog_SpeciesProjectorSphereThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "SpeciesProjectorSphereThreshold" of type "float" in + section "System::Species" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SpeciesProjectorSphereThreshold')) + + x_octopus_parserlog_SpeciesTimeDependent = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SpeciesTimeDependent" of type "logical" in section + "System::Species" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SpeciesTimeDependent')) + + x_octopus_parserlog_Species = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Species" of type "block" in section "System::Species" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Species')) + + x_octopus_parserlog_SpectrumMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SpectrumMethod" of type "integer" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SpectrumMethod')) + + x_octopus_parserlog_SpectrumSignalNoise = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "SpectrumSignalNoise" of type "float" in section + "Utilities::oct-propagation_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SpectrumSignalNoise')) + + x_octopus_parserlog_SpinComponents = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SpinComponents" of type "integer" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SpinComponents')) + + x_octopus_parserlog_Splines = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Splines" of type "integer" in section "Execution" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Splines')) + + x_octopus_parserlog_StatesBlockSize = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "StatesBlockSize" of type "integer" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_StatesBlockSize')) + + x_octopus_parserlog_StatesCLDeviceMemory = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "StatesCLDeviceMemory" of type "float" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_StatesCLDeviceMemory')) + + x_octopus_parserlog_StatesOrthogonalization = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "StatesOrthogonalization" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_StatesOrthogonalization')) + + x_octopus_parserlog_StatesPack = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "StatesPack" of type "logical" in section + "Execution::Optimization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_StatesPack')) + + x_octopus_parserlog_StaticElectricField = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "StaticElectricField" of type "block" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_StaticElectricField')) + + x_octopus_parserlog_StaticMagneticField2DGauge = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "StaticMagneticField2DGauge" of type "integer" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_StaticMagneticField2DGauge')) + + x_octopus_parserlog_StaticMagneticField = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "StaticMagneticField" of type "block" in section + "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_StaticMagneticField')) + + x_octopus_parserlog_stderr = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "stderr" of type "string" in section "Execution::IO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_stderr')) + + x_octopus_parserlog_stdout = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "stdout" of type "string" in section "Execution::IO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_stdout')) + + x_octopus_parserlog_SubspaceDiagonalization = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SubspaceDiagonalization" of type "integer" in section + "SCF::Eigensolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SubspaceDiagonalization')) + + x_octopus_parserlog_SubSystemCoordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SubSystemCoordinates" of type "block" in section + "System::Subsystems" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SubSystemCoordinates')) + + x_octopus_parserlog_SubSystems = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SubSystems" of type "block" in section + "System::Subsystems" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SubSystems')) + + x_octopus_parserlog_SymmetriesCompute = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SymmetriesCompute" of type "logical" in section + "Execution::Symmetries" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SymmetriesCompute')) + + x_octopus_parserlog_SymmetrizeDensity = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SymmetrizeDensity" of type "logical" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SymmetrizeDensity')) + + x_octopus_parserlog_SymmetrizeDynamicalMatrix = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "SymmetrizeDynamicalMatrix" of type "logical" in section + "Linear Response::Vibrational Modes" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SymmetrizeDynamicalMatrix')) + + x_octopus_parserlog_SymmetryBreakDir = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "SymmetryBreakDir" of type "block" in section + "Mesh::Simulation Box" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_SymmetryBreakDir')) + + x_octopus_parserlog_TDDeltaKickTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "TDDeltaKickTime" of type "float" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDDeltaKickTime')) + + x_octopus_parserlog_TDDeltaStrengthMode = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDDeltaStrengthMode" of type "integer" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDDeltaStrengthMode')) + + x_octopus_parserlog_TDDeltaStrength = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "TDDeltaStrength" of type "float" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDDeltaStrength')) + + x_octopus_parserlog_TDDeltaUserDefined = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDDeltaUserDefined" of type "string" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDDeltaUserDefined')) + + x_octopus_parserlog_TDDynamics = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDDynamics" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDDynamics')) + + x_octopus_parserlog_TDEnergyUpdateIter = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDEnergyUpdateIter" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDEnergyUpdateIter')) + + x_octopus_parserlog_TDExcitedStatesToProject = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDExcitedStatesToProject" of type "block" in section + "Time-Dependent::TD Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDExcitedStatesToProject')) + + x_octopus_parserlog_TDExponentialMethod = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDExponentialMethod" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDExponentialMethod')) + + x_octopus_parserlog_TDExpOrder = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDExpOrder" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDExpOrder')) + + x_octopus_parserlog_TDExternalFields = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDExternalFields" of type "block" in section "Time- + Dependent" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDExternalFields')) + + x_octopus_parserlog_TDFloquetDimension = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDFloquetDimension" of type "integer" in section "Time- + Dependent::TD Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDFloquetDimension')) + + x_octopus_parserlog_TDFloquetFrequency = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "TDFloquetFrequency" of type "float" in section "Time- + Dependent::TD Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDFloquetFrequency')) + + x_octopus_parserlog_TDFloquetSample = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDFloquetSample" of type "integer" in section "Time- + Dependent::TD Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDFloquetSample')) + + x_octopus_parserlog_TDFreezeHXC = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "TDFreezeHXC" of type "logical" in section "Time- + Dependent" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDFreezeHXC')) + + x_octopus_parserlog_TDFreezeOrbitals = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDFreezeOrbitals" of type "integer" in section "Time- + Dependent" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDFreezeOrbitals')) + + x_octopus_parserlog_TDFunctions = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDFunctions" of type "block" in section "Time-Dependent" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDFunctions')) + + x_octopus_parserlog_TDGlobalForce = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDGlobalForce" of type "string" in section "Time- + Dependent" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDGlobalForce')) + + x_octopus_parserlog_TDIonicTimeScale = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "TDIonicTimeScale" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDIonicTimeScale')) + + x_octopus_parserlog_TDKickFunction = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDKickFunction" of type "block" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDKickFunction')) + + x_octopus_parserlog_TDLanczosTol = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "TDLanczosTol" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDLanczosTol')) + + x_octopus_parserlog_TDMaxSteps = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDMaxSteps" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDMaxSteps')) + + x_octopus_parserlog_TDMomentumTransfer = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDMomentumTransfer" of type "block" in section "Time- + Dependent::Response" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDMomentumTransfer')) + + x_octopus_parserlog_TDMultipoleLmax = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDMultipoleLmax" of type "integer" in section "Time- + Dependent::TD Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDMultipoleLmax')) + + x_octopus_parserlog_TDOutput = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDOutput" of type "flag" in section "Time-Dependent::TD + Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDOutput')) + + x_octopus_parserlog_TDPolarizationDirection = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDPolarizationDirection" of type "integer" in section + "Time-Dependent::Response::Dipole" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDPolarizationDirection')) + + x_octopus_parserlog_TDPolarizationEquivAxes = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDPolarizationEquivAxes" of type "integer" in section + "Time-Dependent::Response::Dipole" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDPolarizationEquivAxes')) + + x_octopus_parserlog_TDPolarizationWprime = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDPolarizationWprime" of type "block" in section "Time- + Dependent::Response::Dipole" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDPolarizationWprime')) + + x_octopus_parserlog_TDPolarization = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDPolarization" of type "block" in section "Time- + Dependent::Response::Dipole" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDPolarization')) + + x_octopus_parserlog_TDProjStateStart = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDProjStateStart" of type "integer" in section "Time- + Dependent::TD Output" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDProjStateStart')) + + x_octopus_parserlog_TDPropagationTime = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "TDPropagationTime" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDPropagationTime')) + + x_octopus_parserlog_TDPropagator = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDPropagator" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDPropagator')) + + x_octopus_parserlog_TDSCFThreshold = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "TDSCFThreshold" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDSCFThreshold')) + + x_octopus_parserlog_TDStepsWithSelfConsistency = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TDStepsWithSelfConsistency" of type "integer" in section + "Time-Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDStepsWithSelfConsistency')) + + x_octopus_parserlog_TDTimeStep = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "TDTimeStep" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TDTimeStep')) + + x_octopus_parserlog_TemperatureFunction = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TemperatureFunction" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TemperatureFunction')) + + x_octopus_parserlog_TestMaxBlockSize = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TestMaxBlockSize" of type "integer" in section + "Utilities::oct-test" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TestMaxBlockSize')) + + x_octopus_parserlog_TestMinBlockSize = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TestMinBlockSize" of type "integer" in section + "Utilities::oct-test" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TestMinBlockSize')) + + x_octopus_parserlog_TestMode = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TestMode" of type "integer" in section "Utilities::oct- + test" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TestMode')) + + x_octopus_parserlog_TestRepetitions = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TestRepetitions" of type "integer" in section + "Utilities::oct-test" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TestRepetitions')) + + x_octopus_parserlog_TestType = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TestType" of type "integer" in section "Utilities::oct- + test" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TestType')) + + x_octopus_parserlog_TheoryLevel = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TheoryLevel" of type "integer" in section "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TheoryLevel')) + + x_octopus_parserlog_ThermostatMass = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "ThermostatMass" of type "float" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_ThermostatMass')) + + x_octopus_parserlog_Thermostat = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Thermostat" of type "integer" in section "Time- + Dependent::Propagation" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Thermostat')) + + x_octopus_parserlog_TimeZero = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "TimeZero" of type "logical" in section "Hamiltonian" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TimeZero')) + + x_octopus_parserlog_TnaddFactor = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "TnaddFactor" of type "float" in section + "Hamiltonian::Subsystems" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TnaddFactor')) + + x_octopus_parserlog_TnaddFunctional = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TnaddFunctional" of type "integer" in section + "Hamiltonian::Subsystems" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TnaddFunctional')) + + x_octopus_parserlog_TnaddPolarized = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "TnaddPolarized" of type "logical" in section + "Hamiltonian::Subsystems" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TnaddPolarized')) + + x_octopus_parserlog_TotalStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TotalStates" of type "integer" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TotalStates')) + + x_octopus_parserlog_TransformStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "TransformStates" of type "block" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_TransformStates')) + + x_octopus_parserlog_UnitsInput = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "UnitsInput" of type "integer" in section + "Execution::Units" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_UnitsInput')) + + x_octopus_parserlog_UnitsOutput = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "UnitsOutput" of type "integer" in section + "Execution::Units" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_UnitsOutput')) + + x_octopus_parserlog_UnitsXYZFiles = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "UnitsXYZFiles" of type "integer" in section + "Execution::Units" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_UnitsXYZFiles')) + + x_octopus_parserlog_Units = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Units" of type "integer" in section "Execution::Units" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Units')) + + x_octopus_parserlog_UnoccShowOccStates = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "UnoccShowOccStates" of type "logical" in section + "Calculation Modes::Unoccupied States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_UnoccShowOccStates')) + + x_octopus_parserlog_UseFineMesh = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "UseFineMesh" of type "logical" in section "Mesh" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_UseFineMesh')) + + x_octopus_parserlog_UserDefinedStates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "UserDefinedStates" of type "block" in section "States" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_UserDefinedStates')) + + x_octopus_parserlog_VDWCorrection = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "VDWCorrection" of type "integer" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_VDWCorrection')) + + x_octopus_parserlog_vdWNPoints = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "vdWNPoints" of type "integer" in section "Linear + Response::Polarizabilities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_vdWNPoints')) + + x_octopus_parserlog_VDWSelfConsistent = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "VDWSelfConsistent" of type "logical" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_VDWSelfConsistent')) + + x_octopus_parserlog_Velocities = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "Velocities" of type "block" in section + "System::Velocities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Velocities')) + + x_octopus_parserlog_VibrationalSpectrumTimeStepFactor = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "VibrationalSpectrumTimeStepFactor" of type "integer" in + section "Utilities::oct-vibrational_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_VibrationalSpectrumTimeStepFactor')) + + x_octopus_parserlog_VibrationalSpectrumTime = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "VibrationalSpectrumTime" of type "integer" in section + "Utilities::oct-vibrational_spectrum" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_VibrationalSpectrumTime')) + + x_octopus_parserlog_WatterstromODESolverNSteps = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "WatterstromODESolverNSteps" of type "integer" in section + "Math::RootSolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_WatterstromODESolverNSteps')) + + x_octopus_parserlog_WatterstromODESolver = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "WatterstromODESolver" of type "integer" in section + "Math::RootSolver" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_WatterstromODESolver')) + + x_octopus_parserlog_WorkDir = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "WorkDir" of type "string" in section "Execution::IO" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_WorkDir')) + + x_octopus_parserlog_Xalpha = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "Xalpha" of type "float" in section "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Xalpha')) + + x_octopus_parserlog_XCDensityCorrectionCutoff = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "XCDensityCorrectionCutoff" of type "float" in section + "Hamiltonian::XC::DensityCorrection" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XCDensityCorrectionCutoff')) + + x_octopus_parserlog_XCDensityCorrectionMinimum = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "XCDensityCorrectionMinimum" of type "logical" in section + "Hamiltonian::XC::DensityCorrection" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XCDensityCorrectionMinimum')) + + x_octopus_parserlog_XCDensityCorrectionNormalize = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "XCDensityCorrectionNormalize" of type "logical" in + section "Hamiltonian::XC::DensityCorrection" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XCDensityCorrectionNormalize')) + + x_octopus_parserlog_XCDensityCorrectionOptimize = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "XCDensityCorrectionOptimize" of type "logical" in + section "Hamiltonian::XC::DensityCorrection" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XCDensityCorrectionOptimize')) + + x_octopus_parserlog_XCDensityCorrection = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "XCDensityCorrection" of type "integer" in section + "Hamiltonian::XC::DensityCorrection" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XCDensityCorrection')) + + x_octopus_parserlog_XCFunctional = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "XCFunctional" of type "integer" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XCFunctional')) + + x_octopus_parserlog_XCKernelLRCAlpha = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "XCKernelLRCAlpha" of type "float" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XCKernelLRCAlpha')) + + x_octopus_parserlog_XCKernel = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "XCKernel" of type "integer" in section "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XCKernel')) + + x_octopus_parserlog_XCParallel = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "XCParallel" of type "logical" in section + "Execution::Parallelization" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XCParallel')) + + x_octopus_parserlog_XCUseGaugeIndependentKED = Quantity( + type=bool, + shape=[], + description=''' + Octopus parser log entry "XCUseGaugeIndependentKED" of type "logical" in section + "Hamiltonian::XC" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XCUseGaugeIndependentKED')) + + x_octopus_parserlog_Xlength = Quantity( + type=np.dtype(np.float64), + shape=[], + description=''' + Octopus parser log entry "Xlength" of type "float" in section "Mesh::Simulation + Box" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_Xlength')) + + x_octopus_parserlog_XSFCoordinatesAnimStep = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "XSFCoordinatesAnimStep" of type "integer" in section + "System::Coordinates" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XSFCoordinatesAnimStep')) + + x_octopus_parserlog_XSFCoordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "XSFCoordinates" of type "string" in section + "System::Coordinates" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XSFCoordinates')) + + x_octopus_parserlog_XSFVelocities = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "XSFVelocities" of type "string" in section + "System::Velocities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XSFVelocities')) + + x_octopus_parserlog_XYZCoordinates = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "XYZCoordinates" of type "string" in section + "System::Coordinates" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XYZCoordinates')) + + x_octopus_parserlog_XYZVelocities = Quantity( + type=str, + shape=[], + description=''' + Octopus parser log entry "XYZVelocities" of type "string" in section + "System::Velocities" + ''', + categories=[x_octopus_parserlog], + a_legacy=LegacyDefinition(name='x_octopus_parserlog_XYZVelocities')) + + +m_package.__init_metainfo__() -- GitLab