API Documentation¶
Subpackages¶
- minushalf.commands package
- Submodules
- minushalf.commands.band_character module
- minushalf.commands.band_gap module
- minushalf.commands.cbm_character module
- minushalf.commands.correct_potfile module
- minushalf.commands.create_input module
- minushalf.commands.execute module
- minushalf.commands.fractional_occupation module
- minushalf.commands.run_atomic_program module
- minushalf.commands.vbm_character module
- Module contents
- minushalf.corrections package
- minushalf.data package
- Submodules
- minushalf.data.calculation_code module
- minushalf.data.constants module
- minushalf.data.correction_code module
- minushalf.data.electronic_distribution module
ElectronicDistribution
ElectronicDistribution.Ac
ElectronicDistribution.Ag
ElectronicDistribution.Al
ElectronicDistribution.Am
ElectronicDistribution.Ar
ElectronicDistribution.As
ElectronicDistribution.At
ElectronicDistribution.Au
ElectronicDistribution.B
ElectronicDistribution.Ba
ElectronicDistribution.Be
ElectronicDistribution.Bi
ElectronicDistribution.Bk
ElectronicDistribution.Br
ElectronicDistribution.C
ElectronicDistribution.Ca
ElectronicDistribution.Cd
ElectronicDistribution.Ce
ElectronicDistribution.Cf
ElectronicDistribution.Cl
ElectronicDistribution.Cm
ElectronicDistribution.Co
ElectronicDistribution.Cr
ElectronicDistribution.Cs
ElectronicDistribution.Cu
ElectronicDistribution.Dy
ElectronicDistribution.Er
ElectronicDistribution.Es
ElectronicDistribution.Eu
ElectronicDistribution.F
ElectronicDistribution.Fe
ElectronicDistribution.Fm
ElectronicDistribution.Fr
ElectronicDistribution.Ga
ElectronicDistribution.Gd
ElectronicDistribution.Ge
ElectronicDistribution.H
ElectronicDistribution.He
ElectronicDistribution.Hf
ElectronicDistribution.Hg
ElectronicDistribution.Ho
ElectronicDistribution.I
ElectronicDistribution.In
ElectronicDistribution.Ir
ElectronicDistribution.K
ElectronicDistribution.Kr
ElectronicDistribution.La
ElectronicDistribution.Li
ElectronicDistribution.Lr
ElectronicDistribution.Lu
ElectronicDistribution.Md
ElectronicDistribution.Mg
ElectronicDistribution.Mn
ElectronicDistribution.Mo
ElectronicDistribution.N
ElectronicDistribution.Na
ElectronicDistribution.Nb
ElectronicDistribution.Nd
ElectronicDistribution.Ne
ElectronicDistribution.Ni
ElectronicDistribution.No
ElectronicDistribution.Np
ElectronicDistribution.O
ElectronicDistribution.Os
ElectronicDistribution.P
ElectronicDistribution.Pa
ElectronicDistribution.Pb
ElectronicDistribution.Pd
ElectronicDistribution.Pm
ElectronicDistribution.Po
ElectronicDistribution.Pr
ElectronicDistribution.Pt
ElectronicDistribution.Pu
ElectronicDistribution.Ra
ElectronicDistribution.Rb
ElectronicDistribution.Re
ElectronicDistribution.Rh
ElectronicDistribution.Rn
ElectronicDistribution.Ru
ElectronicDistribution.S
ElectronicDistribution.Sb
ElectronicDistribution.Sc
ElectronicDistribution.Se
ElectronicDistribution.Si
ElectronicDistribution.Sm
ElectronicDistribution.Sn
ElectronicDistribution.Sr
ElectronicDistribution.Ta
ElectronicDistribution.Tb
ElectronicDistribution.Tc
ElectronicDistribution.Th
ElectronicDistribution.Ti
ElectronicDistribution.Tl
ElectronicDistribution.Tm
ElectronicDistribution.U
ElectronicDistribution.V
ElectronicDistribution.W
ElectronicDistribution.Xe
ElectronicDistribution.Y
ElectronicDistribution.Yb
ElectronicDistribution.Zn
ElectronicDistribution.Zr
- minushalf.data.exchange_correlation module
- minushalf.data.minushalf_yaml_default_configuration module
AtomicProgramDefaultParams
CorrectionDefaultParams
CorrectionDefaultParams.amplitude
CorrectionDefaultParams.conduction_cut_guess
CorrectionDefaultParams.correction_code
CorrectionDefaultParams.fractional_conduction_treshold
CorrectionDefaultParams.fractional_valence_treshold
CorrectionDefaultParams.inplace
CorrectionDefaultParams.overwrite_cbm
CorrectionDefaultParams.overwrite_vbm
CorrectionDefaultParams.potfiles_folder
CorrectionDefaultParams.to_dict()
CorrectionDefaultParams.to_list()
CorrectionDefaultParams.tolerance
CorrectionDefaultParams.valence_cut_guess
MinushalfParams
VaspDefaultParams
- minushalf.data.orbital module
- minushalf.data.periodic_table module
PeriodicTable
PeriodicTable.Ac
PeriodicTable.Ag
PeriodicTable.Al
PeriodicTable.Am
PeriodicTable.Ar
PeriodicTable.As
PeriodicTable.At
PeriodicTable.Au
PeriodicTable.B
PeriodicTable.Ba
PeriodicTable.Be
PeriodicTable.Bh
PeriodicTable.Bi
PeriodicTable.Bk
PeriodicTable.Br
PeriodicTable.C
PeriodicTable.Ca
PeriodicTable.Cd
PeriodicTable.Ce
PeriodicTable.Cf
PeriodicTable.Cl
PeriodicTable.Cm
PeriodicTable.Cn
PeriodicTable.Co
PeriodicTable.Cr
PeriodicTable.Cs
PeriodicTable.Cu
PeriodicTable.Db
PeriodicTable.Ds
PeriodicTable.Dy
PeriodicTable.Er
PeriodicTable.Es
PeriodicTable.Eu
PeriodicTable.F
PeriodicTable.Fe
PeriodicTable.Fl
PeriodicTable.Fm
PeriodicTable.Fr
PeriodicTable.Ga
PeriodicTable.Gd
PeriodicTable.Ge
PeriodicTable.H
PeriodicTable.He
PeriodicTable.Hf
PeriodicTable.Hg
PeriodicTable.Ho
PeriodicTable.Hs
PeriodicTable.I
PeriodicTable.In
PeriodicTable.Ir
PeriodicTable.K
PeriodicTable.Kr
PeriodicTable.La
PeriodicTable.Li
PeriodicTable.Lr
PeriodicTable.Lu
PeriodicTable.Lv
PeriodicTable.Mc
PeriodicTable.Md
PeriodicTable.Mg
PeriodicTable.Mn
PeriodicTable.Mo
PeriodicTable.Mt
PeriodicTable.N
PeriodicTable.Na
PeriodicTable.Nb
PeriodicTable.Nd
PeriodicTable.Ne
PeriodicTable.Nh
PeriodicTable.Ni
PeriodicTable.No
PeriodicTable.Np
PeriodicTable.O
PeriodicTable.Og
PeriodicTable.Os
PeriodicTable.P
PeriodicTable.Pa
PeriodicTable.Pb
PeriodicTable.Pd
PeriodicTable.Pm
PeriodicTable.Po
PeriodicTable.Pr
PeriodicTable.Pt
PeriodicTable.Pu
PeriodicTable.Ra
PeriodicTable.Rb
PeriodicTable.Re
PeriodicTable.Rf
PeriodicTable.Rg
PeriodicTable.Rh
PeriodicTable.Rn
PeriodicTable.Ru
PeriodicTable.S
PeriodicTable.Sb
PeriodicTable.Sc
PeriodicTable.Se
PeriodicTable.Sg
PeriodicTable.Si
PeriodicTable.Sm
PeriodicTable.Sn
PeriodicTable.Sr
PeriodicTable.Ta
PeriodicTable.Tb
PeriodicTable.Tc
PeriodicTable.Te
PeriodicTable.Th
PeriodicTable.Ti
PeriodicTable.Tl
PeriodicTable.Tm
PeriodicTable.Ts
PeriodicTable.U
PeriodicTable.V
PeriodicTable.W
PeriodicTable.Xe
PeriodicTable.Y
PeriodicTable.Yb
PeriodicTable.Zn
PeriodicTable.Zr
- minushalf.data.softwares module
- Module contents
- minushalf.interfaces package
- Submodules
- minushalf.interfaces.band_projection_file module
- minushalf.interfaces.correction module
- minushalf.interfaces.potential_file module
- minushalf.interfaces.runner module
- minushalf.interfaces.software_abstract_factory module
SoftwaresAbstractFactory
SoftwaresAbstractFactory.get_atoms_map()
SoftwaresAbstractFactory.get_band_projection_class()
SoftwaresAbstractFactory.get_eigenvalues()
SoftwaresAbstractFactory.get_fermi_energy()
SoftwaresAbstractFactory.get_nearest_neighbor_distance()
SoftwaresAbstractFactory.get_number_of_bands()
SoftwaresAbstractFactory.get_number_of_equal_neighbors()
SoftwaresAbstractFactory.get_number_of_kpoints()
SoftwaresAbstractFactory.get_potential_class()
SoftwaresAbstractFactory.get_runner()
- Module contents
- minushalf.softwares package
- minushalf.utils package
- Submodules
- minushalf.utils.atomic_potential module
- minushalf.utils.band_structure module
- minushalf.utils.check_file_exists module
- minushalf.utils.cli_messages module
- minushalf.utils.correct_potential_fourier_transform module
- minushalf.utils.cut_initial_guess module
- minushalf.utils.drop_comments module
- minushalf.utils.fractionary_correction_indexes module
- minushalf.utils.get_correction_params module
- minushalf.utils.negative_band_gap module
- minushalf.utils.parse_cut module
- minushalf.utils.parse_valence_orbital_line module
- minushalf.utils.projection_to_df module
- minushalf.utils.simple_correction_indexes module
- minushalf.utils.trimming_function module
- Module contents
- minushalf.io package
- Submodules
- minushalf.io.atomic_program module
- minushalf.io.correction module
- minushalf.io.input_file module
- minushalf.io.make_minushalf_results module
- minushalf.io.minushalf_yaml module
MinushalfYaml
MinushalfYaml.from_file()
MinushalfYaml.get_amplitude()
MinushalfYaml.get_atomic_program_params()
MinushalfYaml.get_calculation_code()
MinushalfYaml.get_cbm_characters()
MinushalfYaml.get_command()
MinushalfYaml.get_conduction_cut_initial_guess()
MinushalfYaml.get_correction_code()
MinushalfYaml.get_correction_params()
MinushalfYaml.get_divide_character()
MinushalfYaml.get_exchange_corr_code()
MinushalfYaml.get_inplace()
MinushalfYaml.get_max_iterations()
MinushalfYaml.get_overwrite_cbm()
MinushalfYaml.get_overwrite_vbm()
MinushalfYaml.get_potential_folder()
MinushalfYaml.get_software_configurations_params()
MinushalfYaml.get_software_name()
MinushalfYaml.get_tolerance()
MinushalfYaml.get_valence_cut_initial_guess()
MinushalfYaml.get_vbm_characters()
- minushalf.io.software_configurations module
- minushalf.io.vtotal module
- Module contents
Submodules¶
minushalf.minushalf module¶
Definition of the minushalf CLI
Module contents¶
Init file for minushalf