FileIO
DFControl.read_fermi_from_qe_output
— Function.read_fermi_from_qe_output(filename::String,T=Float64)
Reads the Fermi level from a Quantum Espresso scf calculation output file (if there is one).
DFControl.read_ks_from_qe_output
— Function.read_ks_from_qe_output(filename::String, T=Float64)
Read k-points from a Quantum Espresso bands output file in cartesian (2pi/alat in Angstrom^-1!) and crystalline coordinates. Returns (k_points_cart,k_points_cryst).
DFControl.read_qe_bands_file
— Function.read_qe_bands(filename::String, T=Float64)
Reads the output file of a 'bands' calculation in Quantum Espresso. Returns an array of DFBands each with the same k_points and their respective energies.
DFControl.read_qe_input
— Function.read_qe_input(filename, T=Float64; exec="pw.x", runcommand="", run=true, structure_name="NoName")
Reads a Quantum Espresso input file. The exec get's used to find which flags are allowed in this input file, and convert the read values to the correct Types. Returns a DFInput{QE}
and the Structure
that is found in the input.
DFControl.read_qe_kpdos
— Function.read_qe_kpdos(filename::String,column=1;fermi=0)
Reads the k_resolved partial density of states from a Quantum Espresso projwfc output file. Only use this if the flag kresolveddos=true in the projwfc input file!! The returned matrix can be readily plotted using heatmap() from Plots.jl! Optional input: column = 1 (column of the output, 1 = first column after ik and E) fermi = 0 (possible fermi offset of the read energy values) Return: Array{Float64,2}(length(k_points),length(energies)) , (ytickvals,yticks)
DFControl.read_qe_output
— Function.read_qe_output(filename::String, T=Float64)
Reads a generic quantum espresso input, returns a dictionary with all found data in the file. Possible keys:
:fermi
:polarization
:pol_mod
:k_cryst
:k_cart
:alat
:cell_parameters
:pos_option
:atomic_positions
:total_force
:colin_mag_moments
:bands
:accuracy
DFControl.read_qe_pdos
— Function.read_qe_pdos(filename::String, column=1; fermi=0)
Reads partial dos file. One can specify the column of values to read.
DFControl.read_qe_polarization
— Function.read_qe_polarization(filename::String, T=Float64)
Returns the polarization and modulus.
DFControl.read_wannier_input
— Function.read_wannier_input(filename::String, T=Float64; runcommand= Exec(""), run=true, exec=Exec("wannier90.x"), structure_name="NoName")
Reads a DFInput{Wannier90}
and the included Structure
from a WANNIER90 input file.
DFControl.save
— Function.save(input::DFInput{Wannier90}, structure, filename::String=inpath(input))
Writes the DFInput{Wannier90}
and structure
to a file, that can be interpreted by WANNIER90. The atoms in the structure must have projections defined.
DFControl.save
— Function.save(input::DFInput{QE}, structure, filename::String=inpath(input))
Writes a Quantum Espresso input file.