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Basic Type

Cell

MatterEnv.Atom — Type
Atom{T <: Real}

Data type for single atom.

Fields

  • symbol::String: stores the chemical symbol of the atom
  • position::Array{T, 1}: stores the Certesian coordinate of the atom
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MatterEnv.Lattice — Type
Lattice{T <: Real}

Data type of lattice.

Fields

  • lattice::Array{T, 2}: stores 3×3 matrix for the lattice
  • a:Array{T, 1}: stores basis of axis a
  • b:Array{T, 1}: stores basis of axis b
  • c:Array{T, 1}: stores basis of axis c
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MatterEnv.Cell — Type
Cell

Data type for cell.

Fields

  • name::String: stores the name of the cell.
  • lattice::Lattice{<:Real}: stores metadata about the lattice
  • atoms::Array{Atom{<:Real}, 1}: stroes metadata of all atoms in the cell
  • numbers::Array{<:Integer, 1}: stroes the numbers of atoms of elements
  • symbols::Array{String, 1}: stores the chemical symbols of atoms of elements
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K-point

MatterEnv.KPoint — Type
KPoint

Data type for k-point.

Fields

  • weight::Real: stores the weight of k-point
  • coordinate::Array{<:Real, 1}: stores the coordinate of k-point
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Band Structure

MatterEnv.Band — Type
Band <: AbstractBand

Data type for band structure.

Fields

  • occupancy::Real: stores the occupancy of the band
  • energy::Array{<:Real, 1}: stores the energy values at each k-points
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MatterEnv.Bands — Type
Bands <: AbstractBands

Data type for band structure.

Fields

  • bands::Array{Band, 1}: store all bands
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MatterEnv.BandsWithSpin — Type
BandsWitSpin <: AbstractBands

Data type for band structure.

Fields

  • bands_up::Array{Band, 1}: store all bands for spin up
  • bands_down::Array{Band, 1}: store all bands for spin down
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DOS

MatterEnv.DOS — Type
DOS

Data type for density of states.

Fields

  • energy::Array{<:Real, 1}: energy value of each dos point
  • dos::Array{<:Real, 1}: metadata of dos
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Projection

MatterEnv.Projection — Type
Projection

Data type for projection of wave function.

Fields

  • number_kpoints::Integer: stores the number of k-points
  • number_bands::Integer: stores the number of bands
  • number_ions::Integer: stores the number of ions
  • projection::Array{<:Complex, 4}: stores the projection ⟨Yₗₘ|ϕₙₖ⟩. The index order is [kpoint number, band number, ion number, orbit number]
  • projection_square::Array{<:Real, 4}: stores the squared projection |⟨Yₗₘ|ϕₙₖ⟩|². The index order is same as projection.
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MatterEnv.ProjectionWithSpin — Type
Projection

Data type for projection of wave function.

Fields

  • projection_up::Projection: stores the projection of spin up electrons
  • projection_down::Projection: stores the projection of spin down electrons
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