Classes and functions to deal with XML input generation for Quantum
Espresso.
Copyright Schrodinger, LLC. All rights reserved.
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DataType
DataType(engine, path)
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GenericType
Generic class for different input types.
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BandsType
Class to generate QE input XML section related to bands.
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BasisType
Class to generate QE input XML section related to basis.
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ElectronControlType
Class to generate QE input XML section related to electron control.
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KpointsType
Class to generate QE input XML section related to k-points.
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SpinType
Class to generate QE input XML section related to spin.
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VdwType
Class to generate QE input XML section related to vdw type.
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DftType
Class to generate QE input XML section related to dft type.
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PseudopotentialsType
Class to generate QE input XML section related to pseudopotentials.
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MagSpecies
Class that defines species with starting magnetization.
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StructureType
Class to generate QE input XML section related to structure.
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ControlType
Class to generate QE input XML section related to control.
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SymmetryType
Class to generate QE input XML section related to symmetry.
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FreePositionsType
Class to generate QE input XML section related to Cartesian atomic
constraints.
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InputType
Class to generate QE input XML section related to input.
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NEBInputType
Class to generate QE input XML section related to NEB input.
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IonControlType
Class to generate QE ionic control XML section related to control.
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CellControlType
Class to generate QE cell control XML section related to control.
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EsmType
Class to generate QE input XML section related to esm type.
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BoundaryType
Class to generate QE input XML section related to boundary
conditions type.
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NEBPathType
Class to generate QE input XML section related to the NEB path.
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__doc__ = ...
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IN_EXT = ' .qegz '
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OUT_SAVE_EXT = ' .save '
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OUT_EXT = ' .save.qegz '
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DOS_EXT = ' .dos '
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PAW_EXT = ' .paw '
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LDA_FUNCTIONALS = ( ' PZ ' )
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GGA_FUNCTIONALS = ( ' BP ' , ' PBE ' , ' REVPBE ' , ' PBESOL ' , ' BLYP ' , ' O ...
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VDW_FUNCTIONALS = ( ' VDW-DF ' , ' VDW-DF-CX ' , ' VDW-DF-C09 ' , ' VDW-D ...
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DFT_FUNCTIONALS = [ ' PZ ' , ' BP ' , ' PBE ' , ' REVPBE ' , ' PBESOL ' , ' BLY ...
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VDW_CORRECTION = OrderedDict([('None', ''), ('DFT-D', 'DFT-D')...
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SMEARING_TYPE = OrderedDict([('Gaussian', 'gaussian'), ('Methf...
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OCCUPATIONS_SMEARING = ' smearing '
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OCCUPATIONS_TETRAHEDRA = ' tetrahedra '
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OCCUPATIONS_FIXED = ' fixed '
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OCCUPATIONS = ( ' smearing ' , ' tetrahedra ' , ' fixed ' )
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DIAGONALIZATION_TYPE = ( ' davidson ' , ' cg ' )
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DIAGONALIZATION_TYPE_KEYS = ( ' Davidson ' , ' Conjugate Gradient ' )
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MIXING_MODE = ( ' plain ' , ' TF ' , ' local-TF ' )
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MIXING_MODE_KEYS = ( ' Broyden ' , ' Simple Thomas-Fermi ' , ' Local T ...
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SPIN_TYPE = OrderedDict([('Non-polarized', ''), ('Spin-polariz...
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CALCULATION_TYPE = ( ' scf ' , ' nscf ' , ' bands ' , ' relax ' , ' vc-relax ...
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ION_DYNAMICS_BFGS = ' bfgs '
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ION_DYNAMICS_DAMP = ' damp '
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ION_DYNAMICS = OrderedDict([('BFGS quasi-newton algorithm', 'b...
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CELL_DYNAMICS_BFGS = ' bfgs '
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CELL_DYNAMICS_DAMP_PR = ' damp-pr '
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CELL_DYNAMICS = OrderedDict([('BFGS quasi-newton algorithm', '...
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ASSUME_ISOLATED_ESM = ' esm '
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ASSUME_ISOLATED = ( '
' , ' makov-payne ' , ' martyna-tuckerman ' , ' esm ' )
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ESM_BC_BC1 = ' bc1 '
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ESM_BC_BC2 = ' bc2 '
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ESM_BC_BC3 = ' bc3 '
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ESM_BC = ( ' bc1 ' , ' bc2 ' , ' bc3 ' )
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WF_COLLECT_KEY = ' wf_collect '
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WF_KEEP_KEY = ' wf_keep '
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DEFAULT_KPTS_BAND_PATH = [ [ 0.0, 0.0, 0.0, ' Gamma ' ] , [ 0.0, 0.5, ...
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G_ONLY_MESH = [ 1, 1, 1, 0, 0, 0]
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NEB_STRING_TYPE = OrderedDict([('Nudged elastic band', 'neb'),...
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NEB_OPT_SCHEME_TYPE = OrderedDict([("Quasi-Newton Broyden's me...
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NEB_CI_TYPE = OrderedDict([('Not used', 'no-CI'), ('Auto', 'au...
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NEB_MAX_NIMAGES = 10000
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SPIN_CS = '
'
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SPIN_LSDA = ' lsda '
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SPIN_NCL = ' noncolin '
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SPIN_SO = ' spinorbit '
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__package__ = ' schrodinger.application.matsci.espresso '
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