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.

IonControlType
Class to generate QE ionic control XML section related to control.

CellControlType
Class to generate QE cell control XML section related to control.

EsmType
Class to generate QE input XML section related to esm type.

BoundaryType
Class to generate QE input XML section related to boundary conditions type.

Functions

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dict

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

Variables

[hide private]

__doc__ = ...

IN_EXT = '.qegz'

OUT_SAVE_EXT = '.save'

OUT_EXT = '.save.qegz'

DOS_EXT = '.dos'

PAW_EXT = '.paw'

ESM_EXT = '.esm1'

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', ...

ION_DYNAMICS_BFGS = 'bfgs'

ION_DYNAMICS_DAMP = 'damp'

ION_DYNAMICS = OrderedDict([('BFGS quasi-newton algorithm', 'b...

CELL_DYNAMICS_BFGS = 'bfgs'

CELL_DYNAMICS_DAMP_PR = 'damp-pr'

CELL_DYNAMICS = OrderedDict([('BFGS quasi-newton algorithm', '...

ASSUME_ISOLATED_ESM = 'esm'

ASSUME_ISOLATED = ('', 'makov-payne', 'martyna-tuckerman', 'esm')

ESM_BC_BC1 = 'bc1'

ESM_BC_BC2 = 'bc2'

ESM_BC_BC3 = 'bc3'

ESM_BC = ('bc1', 'bc2', 'bc3')

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

SPIN_CS = ''

SPIN_LSDA = 'lsda'

SPIN_NCL = 'noncolin'

SPIN_SO = 'spinorbit'

__package__ = 'schrodinger.application.matsci.espresso'

Function Details

[hide private]

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

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', 'mp'), ('
Marzari-Vanderbilt', 'mv'), ('Fermi-Dirac', 'fd')])

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')

ION_DYNAMICS

Value:

OrderedDict([('BFGS quasi-newton algorithm', 'bfgs'), ('Damped relaxat
ion', 'damp')])

CELL_DYNAMICS

Value:

OrderedDict([('BFGS quasi-newton algorithm', 'bfgs'), ('Damped dynamic
s of P-R lagrangian', 'damp-pr'), ('Damped dynamics of Wentzcovitch la
grangian', 'damp-w')])

DEFAULT_KPTS_BAND_PATH

Value:

[[0.0, 0.0, 0.0, 'Gamma'],
 [0.0, 0.5, 0.0, 'X'],
 [0.25, 0.5, 0.0, 'W'],
 [0.375, 0.375, 0.0, 'K'],
 [0.0, 0.0, 0.0, 'Gamma'],
 [0.25, 0.25, 0.25, 'L'],
 [0.125, 0.5, 0.125, 'U'],
 [0.25, 0.5, 0.0, 'W'],
...