Package schrodinger :: Package application :: Package matsci :: Package espresso :: Module qeoutput

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Module qeoutput

Classes and functions to deal reading XML generated by Quantum Espresso.

Classes

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KptLegend
KptLegend(label, coords)

KPoint
Class to hold information about a k-point.

DOS
Basic DOS class, based on the class from pymatgen (MIT license).

BandStructure
This class is based on the class from pymatgen (MIT license).

Output
Class to deal with QE XML output parsing.

Functions

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numpy.array

gaussian_delta(eigenval, energies, degauss)
Get Gaussian-function values

float

bohr_to_ang(bohrs)
Convert bohrs to angstroms.

Variables

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__doc__ = ...

FACTOR_RY_EV = 13.60569253

FACTOR_HA_RY = 2.0

INPUT_TAG = 'input'

KPTS_IBZ = 'input/k_points_IBZ'

OUTPUT_TAG = 'output'

ATOMIC_STRUCTURE_TAG = 'output/atomic_structure'

ATOMIC_POSITIONS_TAG = 'output/atomic_structure/atomic_positions'

CELL_VECTORS_TAG = 'output/atomic_structure/cell/a%d'

TOT_ENERGY_TAG = 'output/total_energy/etot'

ECUTWFC_TAG = 'output/basis_set/ecutwfc'

ECUTRHO_TAG = 'output/basis_set/ecutrho'

DFT_FUNCT_TAG = 'output/dft/functional'

BAND_STRUCTURE_TAG = 'output/band_structure'

NBND_TAG = 'output/band_structure/nbnd'

NKS_TAG = 'output/band_structure/nks'

NBND_UP_TAG = 'output/band_structure/nbnd_up'

NBND_DW_TAG = 'output/band_structure/nbnd_dw'

EFERMI_TAG = 'output/band_structure/fermi_energy'

HOMO_TAG = 'output/band_structure/highestOccupiedLevel'

KS_ENERGIES_TAG = 'output/band_structure/ks_energies'

SPIN_UP = 'up'

SPIN_DW = 'dw'

BAND_INDEX_KEY = 'band_index'

KPOINT_INDEX_KEY = 'kpoint_index'

KPOINT_KEY = 'kpoint'

ENERGY_KEY = 'energy'

DIRECT_KEY = 'direct'

TRANSITION_KEY = 'transition'

SQRT_1PI = 0.564189583548

DOS_ENERGY_GRID_SPACING = 0.01

__package__ = 'schrodinger.application.matsci.espresso'

Function Details

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gaussian_delta(eigenval, energies, degauss)

Get Gaussian-function values

Parameters:

eigenval (float) - Energy at which to calculate Gaussian delta
energies (numpy.array) - Energy grid
degauss (float) - Broadening

Returns: numpy.array

delta values on the grid

bohr_to_ang(bohrs)

Convert bohrs to angstroms.

Parameters:

bohrs (float) - Bohrs

Returns: float

Variables Details

[hide private]

doc

Value:

"""
Classes and functions to deal reading XML generated by Quantum Espress
o.

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