Classes and functions to deal reading XML generated by Quantum
Espresso.
Copyright Schrodinger, LLC. All rights reserved.
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KptLegend
KptLegend(label, coords)
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WfcType
WfcType(atom_idx, atom_type, n_qn, l_qn, m_qn)
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EsmType
EsmType(data, bc_type, efield)
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OrderedDefaultDict
This class implements ordered default dict functionality.
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KPoint
Class to hold information about a k-point.
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DOS
Basic DOS class, based on the class from pymatgen (MIT license).
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PDOS
Class that holds partial DOS (PDOS) data.
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BandStructure
This class is based on the class from pymatgen (MIT license).
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Output
Class to deal with QE XML output parsing.
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__doc__ = ... |
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INPUT_TAG = 'input' |
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KPTS_IBZ = 'input/k_points_IBZ' |
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TOT_CHARGE_TAG = 'input/bands/tot_charge' |
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ESM_BC_TAG = 'input/boundary_conditions/esm/bc' |
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ESM_EFIELD_TAG = 'input/boundary_conditions/esm/efield' |
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OUTPUT_TAG = 'output' |
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ATOMIC_STRUCTURE_TAG = 'output/atomic_structure' |
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ATOMIC_POSITIONS_TAG = 'output/atomic_structure/atomic_positions' |
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CELL_VECTORS_TAG = 'output/atomic_structure/cell/a%d' |
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ATOMIC_SPECIES_TAG = 'output/atomic_species' |
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TOT_ENERGY_TAG = 'output/total_energy/etot' |
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ECUTWFC_TAG = 'output/basis_set/ecutwfc' |
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ECUTRHO_TAG = 'output/basis_set/ecutrho' |
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DFT_FUNCT_TAG = 'output/dft/functional' |
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BAND_STRUCTURE_TAG = 'output/band_structure' |
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NBND_TAG = 'output/band_structure/nbnd' |
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NKS_TAG = 'output/band_structure/nks' |
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NBND_UP_TAG = 'output/band_structure/nbnd_up' |
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NBND_DW_TAG = 'output/band_structure/nbnd_dw' |
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EFERMI_TAG = 'output/band_structure/fermi_energy' |
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HOMO_TAG = 'output/band_structure/highestOccupiedLevel' |
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KS_ENERGIES_TAG = 'output/band_structure/ks_energies' |
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SPIN_UP = 'up' |
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SPIN_DW = 'dw' |
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BAND_INDEX_KEY = 'band_index' |
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KPOINT_INDEX_KEY = 'kpoint_index' |
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KPOINT_KEY = 'kpoint' |
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ENERGY_KEY = 'energy' |
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DIRECT_KEY = 'direct' |
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TRANSITION_KEY = 'transition' |
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SQRT_1PI = 0.564189583548
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DOS_ENERGY_GRID_SPACING = 0.01
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__package__ = 'schrodinger.application.matsci.espresso' |
