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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DataType
DataType(engine, path)

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.

MagSpecies
Class that defines species with starting magnetization.

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

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

SymmetryType
Class to generate QE input XML section related to symmetry.

FreePositionsType
Class to generate QE input XML section related to Cartesian atomic constraints.

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

NEBInputType
Class to generate QE input XML section related to NEB 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.

NEBPathType
Class to generate QE input XML section related to the NEB path.

Functions

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dict

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

validate_value(name, value, allowed_values)
Check that value is in list of allowed values.

Variables

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__doc__ = ...

IN_EXT = '.qegz'

OUT_SAVE_EXT = '.save'

OUT_EXT = '.save.qegz'

DOS_EXT = '.dos'

PAW_EXT = '.paw'

LDA_FUNCTIONALS = ('PZ')

GGA_FUNCTIONALS = ('BP', 'PBE', 'REVPBE', 'PBESOL', 'BLYP', 'O...

VDW_FUNCTIONALS = ('VDW-DF', 'VDW-DF-CX', 'VDW-DF-C09', 'VDW-D...

DFT_FUNCTIONALS = ['PZ', 'BP', 'PBE', 'REVPBE', 'PBESOL', 'BLY...

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', 'bands', 'relax', 'vc-relax...

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')

WF_COLLECT_KEY = 'wf_collect'

WF_KEEP_KEY = 'wf_keep'

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

G_ONLY_MESH = [1, 1, 1, 0, 0, 0]

NEB_STRING_TYPE = OrderedDict([('Nudged elastic band', 'neb'),...

NEB_OPT_SCHEME_TYPE = OrderedDict([("Quasi-Newton Broyden's me...

NEB_CI_TYPE = OrderedDict([('Not used', 'no-CI'), ('Auto', 'au...

NEB_MAX_NIMAGES = 10000

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

validate_value(name, value, allowed_values)

Check that value is in list of allowed values.

Parameters:

name (str) - Name of the variable
value (str or int or float) - Value of the variable
allowed_values (list) - List of values

Raises:

ValueError - If value is not in list

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."""

GGA_FUNCTIONALS

Value:

('BP',
 'PBE',
 'REVPBE',
 'PBESOL',
 'BLYP',
 'OLYP',
 'PW91',
 'WC',
...

VDW_FUNCTIONALS

Value:

('VDW-DF',
 'VDW-DF-CX',
 'VDW-DF-C09',
 'VDW-DF-OB86',
 'VDW-DF-OBK8',
 'VDW-DF2',
 'VDW-DF2-C09',
 'VDW-DF2-B86R',
...

DFT_FUNCTIONALS

Value:

['PZ',
 'BP',
 'PBE',
 'REVPBE',
 'PBESOL',
 'BLYP',
 'OLYP',
 'PW91',
...

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', 'bands', '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'],
...

NEB_STRING_TYPE

Value:

OrderedDict([('Nudged elastic band', 'neb'), ('String method dynamics'
, 'smd')])

NEB_OPT_SCHEME_TYPE

Value:

OrderedDict([("Quasi-Newton Broyden's method", 'broyden'), ('Projected
 velocity Verlet scheme', 'quick-min'), ('Steepest descent', 'sd')])

NEB_CI_TYPE

Value:

OrderedDict([('Not used', 'no-CI'), ('Auto', 'auto')])