Package schrodinger :: Package application :: Package matsci :: Package espresso :: Module qeinput

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Module qeinput

Classes and functions to deal with XML input generation for Quantum Espresso.

Classes

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GenericType
Generic class for different input types.

BandsType
Class to generate QE input XML section related to bands.

BasisType
Class to generate QE input XML section related to basis.

ElectronControlType
Class to generate QE input XML section related to electron control.

KpointsType
Class to generate QE input XML section related to k-points.

SpinType
Class to generate QE input XML section related to spin.

VdwType
Class to generate QE input XML section related to vdw type.

DftType
Class to generate QE input XML section related to dft type.

PseudopotentialsType
Class to generate QE input XML section related to pseudopotentials.

StructureType
Class to generate QE input XML section related to structure.

ControlType
Class to generate QE input XML section related to control.

InputType
Class to generate QE input XML section related to input.

Functions

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dict

deep_update(source, overrides)
Override/append source dict values using overrides dict, return a new dict.

float

ang_to_bohr(angstroms)
Convert angstroms to bohrs.

Variables

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__doc__ = ...

IN_EXT = '.qegz'

OUT_SAVE_EXT = '.save'

OUT_EXT = '.save.qegz'

DOS_EXT = '.dos'

PAW_EXT = '.paw'

FACTOR_ANG_TO_BOHR = 1.88972612457

DFT_FUNCTIONALS = ('PBE', 'PBESOL', 'BLYP', 'PZ')

VDW_CORRECTION = OrderedDict([('None', ''), ('DFT-D', 'DFT-D')...

SMEARING_TYPE = OrderedDict([('Gaussian', 'gaussian'), ('Methf...

OCCUPATIONS_SMEARING = 'smearing'

OCCUPATIONS_TETRAHEDRA = 'tetrahedra'

OCCUPATIONS_FIXED = 'fixed'

OCCUPATIONS = ('smearing', 'tetrahedra', 'fixed')

DIAGONALIZATION_TYPE = ('davidson', 'cg')

DIAGONALIZATION_TYPE_KEYS = ('Davidson', 'Conjugate Gradient')

MIXING_MODE = ('plain', 'TF', 'local-TF')

MIXING_MODE_KEYS = ('Broyden', 'Simple Thomas-Fermi', 'Local T...

SPIN_TYPE = OrderedDict([('Non-polarized', ''), ('Spin-polariz...

CALCULATION_TYPE = ('scf', 'nscf', 'relax', 'vc-relax', 'md', ...

DEFAULT_KPTS_BAND_PATH = [[0.5, 0.0, 0.0, 'X'], [0.0, 0.0, 0.0...

SPIN_CS = ''

SPIN_LSDA = 'lsda'

SPIN_NCL = 'noncolin'

SPIN_SO = 'spinorbit'

__package__ = 'schrodinger.application.matsci.espresso'

Function Details

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deep_update(source, overrides)

Override/append source dict values using overrides dict, return a new dict. Everything is deepcopied to prevent unexpected changes.

Parameters:

source (dict) - Source dictionary
overrides (dict) - Dictionary to override with

Returns: dict

Updated dictionary

ang_to_bohr(angstroms)

Convert angstroms to bohrs.

Parameters:

angstroms (float) - Angstroms

Returns: float

Bohrs

Variables Details

[hide private]

doc

Value:

"""
Classes and functions to deal with XML input generation for Quantum Es
presso.

Copyright Schrodinger, LLC.  All rights reserved."""

VDW_CORRECTION

Value:

OrderedDict([('None', ''), ('DFT-D', 'DFT-D'), ('TS', 'TS'), ('XDM', '
XDM')])

SMEARING_TYPE

Value:

OrderedDict([('Gaussian', 'gaussian'), ('Methfessel-Paxton', 'methfess
el-paxton'), ('Marzari-Vanderbilt', 'marzari-vanderbilt'), ('Fermi-Dir
ac', 'fermi-dirac')])

MIXING_MODE_KEYS

Value:

('Broyden', 'Simple Thomas-Fermi', 'Local Thomas-Fermi')

SPIN_TYPE

Value:

OrderedDict([('Non-polarized', ''), ('Spin-polarized', 'lsda'), ('Non-
collinear', 'noncolin'), ('Spin-orbit', 'spinorbit')])

CALCULATION_TYPE

Value:

('scf', 'nscf', 'relax', 'vc-relax', 'md', 'vc-md')

DEFAULT_KPTS_BAND_PATH

Value:

[[0.5, 0.0, 0.0, 'X'],
 [0.0, 0.0, 0.0, '\\Gamma'],
 [0.0, 0.5, 0.0, 'Y'],
 [0.5, 0.5, 0.0, 'L'],
 [0.0, 0.0, 0.0, '\\Gamma'],
 [0.0, 0.0, 0.5, 'Z'],
 [0.5, 0.0, 0.5, 'N'],
 [0.0, 0.0, 0.0, '\\Gamma'],
...